LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.0148 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.8061 666.85015 666.85015 3975.718 -388.82662 0 100 -389.44097 -389.44097 -126.51214 282.7921 281.47039 -943.79892 -389.44097 0 200 -389.46455 -389.46455 -82.767256 -188.19474 24.144928 -84.251955 -389.46455 0 300 -389.46824 -389.46824 -2.2578291 -10.241398 3.8149118 -0.34700114 -389.46824 0 400 -389.46889 -389.46889 8.579359 8.9587578 8.3032914 8.4760279 -389.46889 0 500 -389.4689 -389.4689 0.60725418 0.61687558 0.64199029 0.56289667 -389.4689 0 600 -389.4689 -389.4689 0.022312533 -0.049370485 0.20965878 -0.093350696 -389.4689 0 700 -389.4689 -389.4689 1.2154096e-05 3.1843992e-05 4.1851174e-05 -3.7232877e-05 -389.4689 0 800 -389.4689 -389.4689 3.9888492e-08 -1.4174238e-07 2.7191305e-07 -1.0505199e-08 -389.4689 0 892 -389.4689 -389.4689 -1.0191093e-09 -1.5879125e-09 -2.3151577e-09 8.4574232e-10 -389.4689 0 Loop time of 1.07844 on 1 procs for 892 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 = -388.826622626 -389.468901639 -389.468901639 Force two-norm initial, final = 5.31478 5.05301e-12 Force max component initial, final = 4.78044 2.79727e-12 Final line search alpha, max atom move = 1 2.79727e-12 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81858 | 0.81858 | 0.81858 | 0.0 | 75.90 Neigh | 0.13452 | 0.13452 | 0.13452 | 0.0 | 12.47 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 3.40 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08852 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 265 Dangerous builds = 184 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -389.20713 -389.20713 -1081.236 -902.48929 -882.71851 -1458.5003 -389.20713 0 900 -389.44327 -389.44327 -1116.8743 -2968.4265 -2347.2031 1965.0066 -389.44327 0 1000 -389.62769 -389.62769 171.62763 2.0142921 227.83065 285.03796 -389.62769 0 1100 -389.64313 -389.64313 -140.38592 -78.707098 -49.424375 -293.02628 -389.64313 0 1200 -389.64915 -389.64915 -28.49145 -30.023667 -31.122501 -24.328182 -389.64915 0 1300 -389.64978 -389.64978 -1.616283 -0.6776283 -2.6184812 -1.5527395 -389.64978 0 1400 -389.64985 -389.64985 2.102509 -1.0983052 2.1828252 5.2230071 -389.64985 0 1500 -389.64985 -389.64985 1.3704172 2.4929821 1.7621724 -0.14390302 -389.64985 0 1600 -389.64985 -389.64985 1.8797745 3.3260591 0.66008009 1.6531842 -389.64985 0 1700 -389.64985 -389.64985 1.3681029 2.8015924 0.069697428 1.233019 -389.64985 0 1800 -389.64985 -389.64985 0.56240287 0.54660992 1.2424157 -0.101817 -389.64985 0 1900 -389.64985 -389.64985 0.38380132 0.21782182 0.39186604 0.54171611 -389.64985 0 2000 -389.64986 -389.64986 0.25853578 0.78921247 -1.0323994 1.0187942 -389.64986 0 2100 -389.64986 -389.64986 1.9156984 1.5175593 1.6930747 2.5364612 -389.64986 0 2200 -389.64986 -389.64986 0.069070596 0.083928608 -0.20264184 0.32592502 -389.64986 0 2300 -389.64986 -389.64986 -0.014862276 0.033500713 -0.04158287 -0.036504672 -389.64986 0 2400 -389.64986 -389.64986 -0.1218401 -0.14014302 -0.11483974 -0.11053754 -389.64986 0 2500 -389.64986 -389.64986 -0.0021896182 -0.0023071848 -0.0019107169 -0.0023509528 -389.64986 0 2600 -389.64986 -389.64986 -4.3937807e-05 2.4554245e-05 -0.0002994481 0.00014308044 -389.64986 0 2700 -389.64986 -389.64986 -1.8581239e-06 -3.2745028e-06 -2.640909e-06 3.4104007e-07 -389.64986 0 2800 -389.64986 -389.64986 1.5668042e-06 1.3873784e-06 1.3967085e-06 1.9163257e-06 -389.64986 0 2900 -389.64986 -389.64986 2.0937878e-08 -5.2303547e-08 -3.1553434e-07 4.3065152e-07 -389.64986 0 2959 -389.64986 -389.64986 -6.5766917e-10 9.3666074e-10 9.2629678e-09 -1.2172636e-08 -389.64986 0 Loop time of 2.37152 on 1 procs for 2067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207125233 -389.649856397 -389.649856397 Force two-norm initial, final = 2.49453 4.70716e-11 Force max component initial, final = 1.76162 1.46995e-11 Final line search alpha, max atom move = 1 1.46995e-11 Iterations, force evaluations = 2067 4133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9642 | 1.9642 | 1.9642 | 0.0 | 82.82 Neigh | 0.13381 | 0.13381 | 0.13381 | 0.0 | 5.64 Comm | 0.070983 | 0.070983 | 0.070983 | 0.0 | 2.99 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.202 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 267 Dangerous builds = 160 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959 -389.64986 -389.64986 -6.4699434e-10 9.5342613e-10 9.2623509e-09 -1.215676e-08 -389.64986 0 3000 -389.64986 -389.64986 5.1144772e-08 3.7710901e-08 5.272778e-08 6.2995635e-08 -389.64986 0 3019 -389.64986 -389.64986 -6.4200985e-09 -7.7674395e-09 -3.2981245e-09 -8.1947315e-09 -389.64986 0 Loop time of 0.071605 on 1 procs for 60 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649856397 -389.649856397 -389.649856397 Force two-norm initial, final = 3.93404e-11 1.65769e-11 Force max component initial, final = 1.46302e-11 9.86208e-12 Final line search alpha, max atom move = 1 9.86208e-12 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062813 | 0.062813 | 0.062813 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 2.75 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.11 Other | | 0.006728 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 3019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3019 -389.64029 -389.64029 28.486048 -4.0098352 34.634199 54.83378 -389.64029 0 3100 -389.64032 -389.64032 1.5910342 2.7385032 0.85043889 1.1841605 -389.64032 0 3200 -389.64032 -389.64032 0.60412109 0.34636137 0.54553373 0.92046816 -389.64032 0 3300 -389.64032 -389.64032 0.69716424 0.84617691 0.75573433 0.48958146 -389.64032 0 3400 -389.64032 -389.64032 0.034482625 0.040444687 -0.0072507872 0.070253975 -389.64032 0 3500 -389.64032 -389.64032 0.019459102 0.020771717 0.027635854 0.0099697345 -389.64032 0 3600 -389.64032 -389.64032 0.00048033315 0.00040471234 0.00047302196 0.00056326514 -389.64032 0 3641 -389.64032 -389.64032 -5.0395404e-05 -5.5129638e-05 -7.1199972e-05 -2.4856602e-05 -389.64032 0 Loop time of 0.718353 on 1 procs for 622 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 = -389.640291569 -389.640320458 -389.640320458 Force two-norm initial, final = 0.0794719 1.62968e-07 Force max component initial, final = 0.0659906 8.5688e-08 Final line search alpha, max atom move = 1 8.5688e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62734 | 0.62734 | 0.62734 | 0.0 | 87.33 Neigh | 0.0053937 | 0.0053937 | 0.0053937 | 0.0 | 0.75 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 2.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.06451 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 3641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3641 -389.61459 -389.61459 79.882977 31.371908 53.829523 154.4475 -389.61459 0 3700 -389.61479 -389.61479 -4.1583931 1.8980182 -6.3686143 -8.0045832 -389.61479 0 3800 -389.6148 -389.6148 0.81093722 1.3460612 0.36592827 0.7208222 -389.6148 0 3900 -389.6148 -389.6148 0.30080545 0.52162617 -0.43344832 0.81423848 -389.6148 0 4000 -389.6148 -389.6148 0.75368786 0.84366787 0.74488438 0.67251134 -389.6148 0 4100 -389.6148 -389.6148 -0.0010460161 -0.0022399502 0.0045576246 -0.0054557228 -389.6148 0 4200 -389.6148 -389.6148 -2.4703262e-05 -2.4478761e-05 -2.4577285e-05 -2.505374e-05 -389.6148 0 4218 -389.6148 -389.6148 -3.5162847e-06 -7.2065736e-05 5.9686093e-05 1.8307887e-06 -389.6148 0 Loop time of 0.677027 on 1 procs for 577 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 = -389.614585882 -389.6148042 -389.6148042 Force two-norm initial, final = 0.204034 1.17946e-07 Force max component initial, final = 0.185879 8.67435e-08 Final line search alpha, max atom move = 1 8.67435e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57754 | 0.57754 | 0.57754 | 0.0 | 85.31 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 2.93 Comm | 0.019234 | 0.019234 | 0.019234 | 0.0 | 2.84 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.10 Other | | 0.05968 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 4218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4218 -389.57805 -389.57805 121.43163 61.669418 65.524643 237.10083 -389.57805 0 4300 -389.57854 -389.57854 -5.658215 -2.5123194 -6.9061514 -7.5561742 -389.57854 0 4400 -389.57855 -389.57855 0.77748585 0.43947715 0.30044791 1.5925325 -389.57855 0 4500 -389.57855 -389.57855 1.0381292 2.0279544 0.5207208 0.56571233 -389.57855 0 4600 -389.57855 -389.57855 0.12065618 -0.0089535926 0.19129277 0.17962938 -389.57855 0 4700 -389.57855 -389.57855 -0.013771589 -0.018715145 -0.0087853278 -0.013814294 -389.57855 0 4724 -389.57855 -389.57855 -0.0078859155 -0.0045681777 -0.0092441668 -0.0098454019 -389.57855 0 Loop time of 0.598755 on 1 procs for 506 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578047423 -389.578551526 -389.578551526 Force two-norm initial, final = 0.310255 3.18246e-05 Force max component initial, final = 0.285383 1.18493e-05 Final line search alpha, max atom move = 1 1.18493e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49634 | 0.49634 | 0.49634 | 0.0 | 82.89 Neigh | 0.033351 | 0.033351 | 0.033351 | 0.0 | 5.57 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.09 Other | | 0.05036 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 4724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4724 -389.53628 -389.53628 150.77555 83.494191 69.259868 299.57258 -389.53628 0 4800 -389.53706 -389.53706 -10.371768 -4.5594504 -26.403388 -0.15246475 -389.53706 0 4900 -389.53707 -389.53707 -3.4830184 -0.057503161 -5.4321982 -4.9593537 -389.53707 0 5000 -389.53707 -389.53707 -1.1140265 -1.6877737 -0.39471444 -1.2595913 -389.53707 0 5100 -389.53707 -389.53707 0.27028392 -0.16690298 0.5950649 0.38268986 -389.53707 0 5200 -389.53707 -389.53707 0.25379606 0.50154705 -0.14709148 0.40693261 -389.53707 0 5300 -389.53707 -389.53707 0.052973316 -0.019614413 0.16741295 0.011121413 -389.53707 0 5400 -389.53707 -389.53707 0.056709437 0.081429393 0.051345582 0.037353334 -389.53707 0 5500 -389.53707 -389.53707 4.7115041e-05 -0.00010918247 2.0646855e-06 0.00024846291 -389.53707 0 5600 -389.53707 -389.53707 5.4691228e-06 5.5432057e-06 4.6824303e-06 6.1817324e-06 -389.53707 0 5700 -389.53707 -389.53707 1.5269112e-08 1.3886605e-08 1.3286881e-08 1.8633851e-08 -389.53707 0 5743 -389.53707 -389.53707 5.6997349e-09 2.4248926e-09 7.0134205e-09 7.6608917e-09 -389.53707 0 Loop time of 1.15378 on 1 procs for 1019 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536276981 -389.537068335 -389.537068335 Force two-norm initial, final = 0.389187 1.37775e-11 Force max component initial, final = 0.360635 9.22144e-12 Final line search alpha, max atom move = 1 9.22144e-12 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98612 | 0.98612 | 0.98612 | 0.0 | 85.47 Neigh | 0.031709 | 0.031709 | 0.031709 | 0.0 | 2.75 Comm | 0.033406 | 0.033406 | 0.033406 | 0.0 | 2.90 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.10 Other | | 0.1012 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 5743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5743 -389.49444 -389.49444 164.97968 92.407571 64.646875 337.8846 -389.49444 0 5800 -389.49535 -389.49535 7.3560198 4.5688888 11.240738 6.2584328 -389.49535 0 5900 -389.49543 -389.49543 0.25146479 0.13009865 0.28733197 0.33696375 -389.49543 0 6000 -389.49543 -389.49543 0.60221664 0.42408237 0.68668625 0.69588129 -389.49543 0 6100 -389.49543 -389.49543 -0.22956867 -0.26246507 -0.33357181 -0.092669124 -389.49543 0 6200 -389.49543 -389.49543 -0.10068119 -0.037927328 -0.095050994 -0.16906526 -389.49543 0 6300 -389.49543 -389.49543 0.001498718 0.027774302 -0.0075714019 -0.015706746 -389.49543 0 6400 -389.49543 -389.49543 0.011909539 0.0052333411 0.027424302 0.0030709746 -389.49543 0 6500 -389.49543 -389.49543 1.4122463e-05 -0.00049158374 0.0041267495 -0.0035927983 -389.49543 0 6524 -389.49543 -389.49543 -0.00022853033 -0.00033457718 -0.00011880306 -0.00023221076 -389.49543 0 Loop time of 0.887571 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 = -389.494443697 -389.495429046 -389.495429046 Force two-norm initial, final = 0.434456 5.15458e-07 Force max component initial, final = 0.406843 4.0295e-07 Final line search alpha, max atom move = 1 4.0295e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73787 | 0.73787 | 0.73787 | 0.0 | 83.13 Neigh | 0.048226 | 0.048226 | 0.048226 | 0.0 | 5.43 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 2.97 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.07408 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 94 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 : 6524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6524 -389.45665 -389.45665 163.23561 86.437044 54.008898 349.26088 -389.45665 0 6600 -389.45762 -389.45762 -7.5427514 -9.4771816 -7.9911934 -5.1598792 -389.45762 0 6700 -389.45766 -389.45766 -2.340162 -1.3123432 -2.3440993 -3.3640434 -389.45766 0 6800 -389.45767 -389.45767 0.037531987 -0.19475762 0.26259713 0.044756446 -389.45767 0 6900 -389.45767 -389.45767 -0.22936916 -0.19653869 -0.26695748 -0.22461131 -389.45767 0 7000 -389.45767 -389.45767 2.4212559e-05 -0.0015100036 0.0047566372 -0.0031739959 -389.45767 0 7100 -389.45767 -389.45767 2.8837369e-06 -3.9424172e-07 4.4187031e-06 4.6267493e-06 -389.45767 0 7200 -389.45767 -389.45767 -8.8956486e-06 -9.6608936e-06 -5.0093018e-06 -1.201675e-05 -389.45767 0 7300 -389.45767 -389.45767 1.2896124e-10 9.2930059e-09 -2.8032667e-09 -6.1028555e-09 -389.45767 0 7313 -389.45767 -389.45767 4.0123089e-08 1.4888367e-08 3.6314351e-08 6.9166548e-08 -389.45767 0 Loop time of 0.897954 on 1 procs for 789 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 = -389.45665494 -389.45767119 -389.45767119 Force two-norm initial, final = 0.443058 9.76503e-11 Force max component initial, final = 0.420644 8.32903e-11 Final line search alpha, max atom move = 1 8.32903e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74868 | 0.74868 | 0.74868 | 0.0 | 83.38 Neigh | 0.045933 | 0.045933 | 0.045933 | 0.0 | 5.12 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 2.94 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.07594 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 7313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7313 -389.42572 -389.42572 151.97516 71.763385 44.028209 340.13388 -389.42572 0 7400 -389.42659 -389.42659 2.9170408 5.0511149 4.7849757 -1.0849683 -389.42659 0 7500 -389.42662 -389.42662 0.044800379 0.48618818 -0.271735 -0.080052045 -389.42662 0 7600 -389.42662 -389.42662 0.30186038 0.58411565 0.27667772 0.044787765 -389.42662 0 7700 -389.42662 -389.42662 -0.01126269 0.0095389937 -0.024075321 -0.019251743 -389.42662 0 7800 -389.42662 -389.42662 0.056343049 0.1068203 0.050856064 0.011352782 -389.42662 0 7900 -389.42662 -389.42662 0.016923487 0.060019379 0.0085434428 -0.017792362 -389.42662 0 8000 -389.42662 -389.42662 0.047140345 0.056295185 0.047029759 0.038096091 -389.42662 0 8098 -389.42662 -389.42662 -0.00038424416 -0.0064398859 0.0013631107 0.0039240427 -389.42662 0 Loop time of 0.916658 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425716701 -389.426623573 -389.426623573 Force two-norm initial, final = 0.425909 9.95072e-06 Force max component initial, final = 0.409755 7.7598e-06 Final line search alpha, max atom move = 1 7.7598e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77778 | 0.77778 | 0.77778 | 0.0 | 84.85 Neigh | 0.03109 | 0.03109 | 0.03109 | 0.0 | 3.39 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 2.89 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.09 Other | | 0.08028 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8098 -389.40329 -389.40329 133.96515 50.937513 36.492297 314.46564 -389.40329 0 8100 -389.40336 -389.40336 -14.358215 -9.420697 -13.049317 -20.604632 -389.40336 0 8200 -389.40398 -389.40398 1.5605245 7.8294304 5.1932964 -8.3411532 -389.40398 0 8300 -389.404 -389.404 1.0656331 1.23665 1.1936382 0.7666113 -389.404 0 8400 -389.404 -389.404 -0.0089157686 0.0088029582 -0.045510783 0.0099605191 -389.404 0 8500 -389.404 -389.404 -0.0081270903 -0.0070495983 -0.009489554 -0.0078421185 -389.404 0 8600 -389.404 -389.404 1.737519e-05 3.0812735e-05 3.7280389e-05 -1.5967553e-05 -389.404 0 8700 -389.404 -389.404 1.7753845e-08 1.6269846e-08 1.3514574e-08 2.3477116e-08 -389.404 0 8773 -389.404 -389.404 -1.0550415e-08 -1.3720211e-08 -1.0129205e-08 -7.8018296e-09 -389.404 0 Loop time of 0.797521 on 1 procs for 675 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 = -389.403292624 -389.403997697 -389.403997697 Force two-norm initial, final = 0.388961 2.83829e-11 Force max component initial, final = 0.378925 1.65363e-11 Final line search alpha, max atom move = 1 1.65363e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66789 | 0.66789 | 0.66789 | 0.0 | 83.75 Neigh | 0.036341 | 0.036341 | 0.036341 | 0.0 | 4.56 Comm | 0.023453 | 0.023453 | 0.023453 | 0.0 | 2.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.10 Other | | 0.06893 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 8773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8773 -389.39 -389.39 110.61155 25.422623 31.450008 274.96201 -389.39 0 8800 -389.39039 -389.39039 -16.509992 -24.114912 -15.04978 -10.365283 -389.39039 0 8900 -389.39047 -389.39047 -0.44126508 0.041019827 -0.61422846 -0.7505866 -389.39047 0 9000 -389.39047 -389.39047 0.659227 0.47495664 1.0675256 0.43519878 -389.39047 0 9100 -389.39047 -389.39047 0.0051572675 0.0065743909 -0.003004852 0.011902264 -389.39047 0 9200 -389.39047 -389.39047 -0.0011946602 -0.0012206022 -0.0012307249 -0.0011326535 -389.39047 0 9300 -389.39047 -389.39047 2.1614653e-05 2.9923398e-05 7.788761e-06 2.7131799e-05 -389.39047 0 9400 -389.39047 -389.39047 -1.66151e-08 3.3948517e-07 -6.9119728e-07 3.0186682e-07 -389.39047 0 9438 -389.39047 -389.39047 -5.1385609e-08 -4.459105e-08 -6.4208945e-08 -4.5356833e-08 -389.39047 0 Loop time of 0.756718 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 = -389.389995359 -389.390470738 -389.390470738 Force two-norm initial, final = 0.336573 1.11329e-10 Force max component initial, final = 0.331397 7.74113e-11 Final line search alpha, max atom move = 1 7.74113e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64631 | 0.64631 | 0.64631 | 0.0 | 85.41 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 3.08 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 2.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.10 Other | | 0.06444 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9438 -389.38556 -389.38556 83.531391 -2.6983787 27.76614 225.52641 -389.38556 0 9500 -389.38582 -389.38582 -6.7475273 -3.6502408 -13.329383 -3.2629586 -389.38582 0 9600 -389.38584 -389.38584 -0.86126767 -2.3566457 -0.45827162 0.23111435 -389.38584 0 9700 -389.38584 -389.38584 -0.91439193 -0.10482205 -1.8951923 -0.74316141 -389.38584 0 9800 -389.38584 -389.38584 0.48756161 0.22255796 -0.24995389 1.4900808 -389.38584 0 9900 -389.38584 -389.38584 0.45899653 -0.0001618807 -0.10377078 1.4809222 -389.38584 0 10000 -389.38584 -389.38584 0.18981759 0.39170247 -0.023149323 0.20089963 -389.38584 0 10100 -389.38584 -389.38584 0.1114814 0.21930785 0.066915304 0.048221048 -389.38584 0 10200 -389.38584 -389.38584 -0.024826906 -0.024700429 -0.022586476 -0.027193812 -389.38584 0 10300 -389.38584 -389.38584 -0.00016340736 -0.0022544565 -0.00046540141 0.0022296358 -389.38584 0 10400 -389.38584 -389.38584 -3.061663e-05 -3.3983893e-05 -3.1183371e-05 -2.6682625e-05 -389.38584 0 10500 -389.38584 -389.38584 -2.4612061e-06 -1.5676863e-05 5.8864598e-06 2.4067854e-06 -389.38584 0 10528 -389.38584 -389.38584 9.8826801e-07 -5.0610296e-07 1.9664381e-06 1.5044689e-06 -389.38584 0 Loop time of 1.23979 on 1 procs for 1090 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 = -389.385557038 -389.3858406 -389.3858406 Force two-norm initial, final = 0.275194 3.1013e-09 Force max component initial, final = 0.271865 2.37099e-09 Final line search alpha, max atom move = 1 2.37099e-09 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 86.16 Neigh | 0.028131 | 0.028131 | 0.028131 | 0.0 | 2.27 Comm | 0.034934 | 0.034934 | 0.034934 | 0.0 | 2.82 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.10 Other | | 0.1071 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 10528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10528 -389.38902 -389.38902 55.059107 -30.549296 24.798091 170.92852 -389.38902 0 10600 -389.38918 -389.38918 -0.39123557 1.8323163 -1.1662984 -1.8397247 -389.38918 0 10700 -389.38919 -389.38919 0.34206667 0.23481839 0.44669365 0.34468797 -389.38919 0 10800 -389.38919 -389.38919 -0.144157 -0.16846759 -0.14844634 -0.11555706 -389.38919 0 10839 -389.38919 -389.38919 0.022890462 0.035956733 0.014831357 0.017883295 -389.38919 0 Loop time of 0.37799 on 1 procs for 311 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389021917 -389.389189432 -389.389189432 Force two-norm initial, final = 0.213411 5.22247e-05 Force max component initial, final = 0.206078 4.33588e-05 Final line search alpha, max atom move = 1 4.33588e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3131 | 0.3131 | 0.3131 | 0.0 | 82.83 Neigh | 0.021165 | 0.021165 | 0.021165 | 0.0 | 5.60 Comm | 0.011617 | 0.011617 | 0.011617 | 0.0 | 3.07 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.08 Other | | 0.03173 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 10839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10839 -389.39885 -389.39885 27.647638 -55.180934 21.734628 116.38922 -389.39885 0 10900 -389.39897 -389.39897 -1.167816 -2.9987744 1.0728589 -1.5775326 -389.39897 0 11000 -389.39898 -389.39898 -1.2056148 -1.5610773 -1.6398221 -0.41594504 -389.39898 0 11100 -389.39898 -389.39898 -0.35134542 0.13361282 -0.32713704 -0.86051202 -389.39898 0 11200 -389.39898 -389.39898 0.11512576 0.10587231 -0.06131278 0.30081777 -389.39898 0 11300 -389.39898 -389.39898 -0.01041754 -0.020973121 2.6094377e-05 -0.010305595 -389.39898 0 11400 -389.39898 -389.39898 -8.8011645e-07 -2.0143129e-05 -7.0802069e-06 2.4582987e-05 -389.39898 0 11500 -389.39898 -389.39898 -5.3949553e-06 -5.8343249e-06 -5.1633602e-06 -5.1871808e-06 -389.39898 0 11525 -389.39898 -389.39898 -7.5949899e-08 -9.0932808e-07 -1.7614449e-07 8.5762288e-07 -389.39898 0 Loop time of 0.80989 on 1 procs for 686 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 = -389.39885342 -389.398977749 -389.398977749 Force two-norm initial, final = 0.16141 3.02251e-09 Force max component initial, final = 0.140336 1.0966e-09 Final line search alpha, max atom move = 1 1.0966e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70115 | 0.70115 | 0.70115 | 0.0 | 86.57 Neigh | 0.010492 | 0.010492 | 0.010492 | 0.0 | 1.30 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 2.85 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.11 Other | | 0.07414 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 11525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11525 -389.41294 -389.41294 4.1132388 -73.550331 18.992012 66.898035 -389.41294 0 11600 -389.41305 -389.41305 2.3942265 6.0025751 1.9090428 -0.72893846 -389.41305 0 11700 -389.41305 -389.41305 0.5675044 1.1536561 -0.0060274131 0.5548845 -389.41305 0 11800 -389.41306 -389.41306 0.51814822 0.093281734 0.36647829 1.0946846 -389.41306 0 11900 -389.41306 -389.41306 0.037667256 0.013906159 -0.036203183 0.13529879 -389.41306 0 Loop time of 0.406134 on 1 procs for 375 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41293598 -389.413055695 -389.413055695 Force two-norm initial, final = 0.128395 0.000193779 Force max component initial, final = 0.0886866 0.000163127 Final line search alpha, max atom move = 1 0.000163127 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35566 | 0.35566 | 0.35566 | 0.0 | 87.57 Neigh | 0.0036483 | 0.0036483 | 0.0036483 | 0.0 | 0.90 Comm | 0.011166 | 0.011166 | 0.011166 | 0.0 | 2.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.10 Other | | 0.03519 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 11900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11900 -389.42848 -389.42848 -11.717743 -81.494394 19.622522 26.718644 -389.42848 0 12000 -389.42859 -389.42859 0.36760454 0.33589182 0.34840858 0.41851323 -389.42859 0 12100 -389.42859 -389.42859 0.0083498085 0.0084082784 0.010386192 0.006254955 -389.42859 0 12200 -389.42859 -389.42859 0.00068426502 0.00082049218 0.0014529239 -0.00022062099 -389.42859 0 12300 -389.42859 -389.42859 -6.7821039e-06 -0.0003147533 -6.0120381e-05 0.00035452736 -389.42859 0 12400 -389.42859 -389.42859 1.7077712e-07 2.4498722e-07 1.0855556e-07 1.5878857e-07 -389.42859 0 12417 -389.42859 -389.42859 9.3510909e-09 1.7973895e-08 6.9317718e-08 -5.923834e-08 -389.42859 0 Loop time of 0.576724 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 = -389.428475446 -389.42858746 -389.42858746 Force two-norm initial, final = 0.113091 1.16407e-10 Force max component initial, final = 0.0982659 8.35769e-11 Final line search alpha, max atom move = 1 8.35769e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50668 | 0.50668 | 0.50668 | 0.0 | 87.85 Neigh | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.35 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 2.74 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.10 Other | | 0.05158 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 12417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12417 -389.442 -389.442 -17.812968 -77.888502 24.325844 0.12375252 -389.442 0 12500 -389.44207 -389.44207 -0.29477299 -0.37442421 -0.15478206 -0.35511272 -389.44207 0 12600 -389.44207 -389.44207 -0.23357806 -0.23131287 -0.33979461 -0.12962669 -389.44207 0 12700 -389.44207 -389.44207 -0.032540045 -0.097461379 -0.042489571 0.042330816 -389.44207 0 12772 -389.44207 -389.44207 0.011158364 -0.0061091725 0.022576143 0.017008123 -389.44207 0 Loop time of 0.387943 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 = -389.441995568 -389.44207338 -389.44207338 Force two-norm initial, final = 0.103391 6.4998e-05 Force max component initial, final = 0.093916 2.72192e-05 Final line search alpha, max atom move = 1 2.72192e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34041 | 0.34041 | 0.34041 | 0.0 | 87.75 Neigh | 0.0022261 | 0.0022261 | 0.0022261 | 0.0 | 0.57 Comm | 0.01052 | 0.01052 | 0.01052 | 0.0 | 2.71 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.10 Other | | 0.03436 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 12772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12772 -389.44963 -389.44963 -12.251922 -62.204505 33.003573 -7.5548334 -389.44963 0 12800 -389.44966 -389.44966 -0.34232256 -0.48309261 -0.15304957 -0.3908255 -389.44966 0 12900 -389.44966 -389.44966 0.030201826 -0.060872283 0.09907015 0.05240761 -389.44966 0 13000 -389.44966 -389.44966 0.00064129922 -0.00015052985 0.0014790373 0.00059539015 -389.44966 0 13062 -389.44966 -389.44966 2.834865e-06 7.6273715e-06 -2.3986526e-06 3.275876e-06 -389.44966 0 Loop time of 0.304715 on 1 procs for 290 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 = -389.449630308 -389.449656858 -389.449656858 Force two-norm initial, final = 0.0870941 2.51376e-08 Force max component initial, final = 0.0750024 9.19727e-09 Final line search alpha, max atom move = 1 9.19727e-09 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26939 | 0.26939 | 0.26939 | 0.0 | 88.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082426 | 0.0082426 | 0.0082426 | 0.0 | 2.71 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.10 Other | | 0.02671 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13062 -389.44753 -389.44753 3.8928008 -38.343555 45.832339 4.1896188 -389.44753 0 13100 -389.44754 -389.44754 -0.0023978102 -0.074893071 0.094673869 -0.026974228 -389.44754 0 13200 -389.44754 -389.44754 0.00077336886 0.0034208616 -1.6061811e-05 -0.0010846932 -389.44754 0 13300 -389.44754 -389.44754 6.4379595e-06 1.547476e-05 -7.5283558e-06 1.1367474e-05 -389.44754 0 13400 -389.44754 -389.44754 4.3830161e-09 -4.1660078e-09 8.9065593e-09 8.4084967e-09 -389.44754 0 13500 -389.44754 -389.44754 -2.4244019e-09 6.6157779e-09 -1.0719054e-08 -3.169929e-09 -389.44754 0 13581 -389.44754 -389.44754 -1.0451733e-08 -7.5734903e-09 -1.136576e-08 -1.2415948e-08 -389.44754 0 Loop time of 0.57195 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 = -389.447530478 -389.447535724 -389.447535724 Force two-norm initial, final = 0.07237 2.23447e-11 Force max component initial, final = 0.0552608 1.49702e-11 Final line search alpha, max atom move = 1 1.49702e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50459 | 0.50459 | 0.50459 | 0.0 | 88.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 2.71 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.10 Other | | 0.05121 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 13581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13581 -389.43235 -389.43235 28.737802 -11.780353 62.894696 35.099062 -389.43235 0 13600 -389.43244 -389.43244 -6.2189294 8.4941958 -19.145988 -8.0049956 -389.43244 0 13700 -389.43244 -389.43244 1.4479229 1.6551404 1.5633325 1.1252957 -389.43244 0 13800 -389.43244 -389.43244 0.40953322 0.17091974 0.71854699 0.33913294 -389.43244 0 13900 -389.43244 -389.43244 0.48973279 0.13780321 0.83697312 0.49442205 -389.43244 0 14000 -389.43244 -389.43244 0.0027869327 0.0036369728 0.00097372643 0.003750099 -389.43244 0 14013 -389.43244 -389.43244 -0.010232061 -0.010571077 -0.012189907 -0.0079352005 -389.43244 0 Loop time of 0.473094 on 1 procs for 432 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 = -389.432351 -389.432443973 -389.432443973 Force two-norm initial, final = 0.0938406 2.96467e-05 Force max component initial, final = 0.0758336 1.46972e-05 Final line search alpha, max atom move = 1 1.46972e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41684 | 0.41684 | 0.41684 | 0.0 | 88.11 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.17 Comm | 0.012945 | 0.012945 | 0.012945 | 0.0 | 2.74 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.10 Other | | 0.04187 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14013 -389.40179 -389.40179 59.563053 10.912187 83.721097 84.055874 -389.40179 0 14100 -389.40219 -389.40219 2.7527865 -2.9161835 6.6935599 4.4809832 -389.40219 0 14200 -389.40219 -389.40219 0.1820037 0.26507549 0.18856138 0.09237424 -389.40219 0 14300 -389.40219 -389.40219 0.00075701418 0.0020005436 0.0016738067 -0.0014033078 -389.40219 0 14400 -389.40219 -389.40219 -0.00025785299 -0.00043521479 -9.0829217e-05 -0.00024751497 -389.40219 0 14500 -389.40219 -389.40219 -1.112155e-08 1.4161733e-08 -8.3277239e-08 3.5750854e-08 -389.40219 0 14600 -389.40219 -389.40219 -5.6817162e-09 -4.2735572e-08 2.4086354e-08 1.6040694e-09 -389.40219 0 14636 -389.40219 -389.40219 -3.232469e-09 -7.5520822e-09 -5.2184419e-09 3.0731171e-09 -389.40219 0 Loop time of 0.699542 on 1 procs for 623 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401794576 -389.402188105 -389.402188105 Force two-norm initial, final = 0.158011 1.31568e-11 Force max component initial, final = 0.101353 9.10776e-12 Final line search alpha, max atom move = 1 9.10776e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60469 | 0.60469 | 0.60469 | 0.0 | 86.44 Neigh | 0.013598 | 0.013598 | 0.013598 | 0.0 | 1.94 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 2.79 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.09 Other | | 0.06093 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 14636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14636 -389.35514 -389.35514 93.645666 23.74127 107.28675 149.90897 -389.35514 0 14700 -389.35615 -389.35615 2.0433988 -1.5776094 -0.12970139 7.8375072 -389.35615 0 14800 -389.35617 -389.35617 -0.82565489 -0.97164619 -1.0900773 -0.41524113 -389.35617 0 14900 -389.35617 -389.35617 -0.11954087 -0.12163814 -0.012342933 -0.22464153 -389.35617 0 15000 -389.35617 -389.35617 -0.14136103 -0.099928891 -0.16254409 -0.16161011 -389.35617 0 15100 -389.35617 -389.35617 -3.9879334e-05 -0.0011717076 0.0014721968 -0.00042012717 -389.35617 0 15200 -389.35617 -389.35617 2.5582983e-06 2.1786974e-06 3.5029976e-06 1.9932e-06 -389.35617 0 15298 -389.35617 -389.35617 9.3181054e-08 8.8106797e-08 1.3330539e-07 5.8130978e-08 -389.35617 0 Loop time of 0.74855 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 = -389.355136341 -389.356165993 -389.356165993 Force two-norm initial, final = 0.246503 2.07611e-10 Force max component initial, final = 0.180776 1.60761e-10 Final line search alpha, max atom move = 1 1.60761e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64083 | 0.64083 | 0.64083 | 0.0 | 85.61 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 2.71 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.85 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06524 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 15298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15298 -389.29372 -389.29372 136.17331 41.037934 132.5325 234.9495 -389.29372 0 15300 -389.2938 -389.2938 -9.5622356 77.165041 -1.6138438 -104.2379 -389.2938 0 15400 -389.29582 -389.29582 -7.552036 -6.2765666 -13.505711 -2.87383 -389.29582 0 15500 -389.29584 -389.29584 -3.4476024 -0.9630756 -4.3756721 -5.0040596 -389.29584 0 15600 -389.29585 -389.29585 -4.3766037 -1.1577064 -5.4454897 -6.5266152 -389.29585 0 15700 -389.29588 -389.29588 -1.5424194 -1.6152122 -0.68333049 -2.3287155 -389.29588 0 15800 -389.29588 -389.29588 -1.0272948 -1.8630911 -0.60347701 -0.61531636 -389.29588 0 15900 -389.29588 -389.29588 -1.0329567 -0.27340271 -1.012106 -1.8133614 -389.29588 0 16000 -389.29588 -389.29588 -0.79851258 -0.95879228 -0.80793133 -0.62881413 -389.29588 0 16100 -389.29589 -389.29589 -0.017121752 -1.1498577e-07 -0.045710524 -0.0056546182 -389.29589 0 16200 -389.29589 -389.29589 -0.044328798 -0.052031621 -0.0097616253 -0.071193147 -389.29589 0 16300 -389.29589 -389.29589 -0.013352241 -0.022867538 -0.012912599 -0.0042765854 -389.29589 0 16400 -389.29589 -389.29589 -2.2164101e-06 -2.5713799e-05 5.3941015e-05 -3.4876446e-05 -389.29589 0 16407 -389.29589 -389.29589 2.7209539e-05 -0.00041355878 0.00055960183 -6.4414431e-05 -389.29589 0 Loop time of 1.30724 on 1 procs for 1109 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293720561 -389.295885507 -389.295885507 Force two-norm initial, final = 0.35834 8.52609e-07 Force max component initial, final = 0.283378 6.75017e-07 Final line search alpha, max atom move = 1 6.75017e-07 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 85.21 Neigh | 0.041042 | 0.041042 | 0.041042 | 0.0 | 3.14 Comm | 0.036962 | 0.036962 | 0.036962 | 0.0 | 2.83 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.10 Other | | 0.1137 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 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 : 16407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16407 -389.22163 -389.22163 191.17091 79.305411 157.82035 336.38697 -389.22163 0 16500 -389.22558 -389.22558 7.9637651 16.761577 2.0804556 5.0492625 -389.22558 0 16600 -389.2256 -389.2256 1.1014468 1.8577017 0.55830841 0.88833032 -389.2256 0 16700 -389.2256 -389.2256 0.2929179 0.30031717 0.58521504 -0.0067785157 -389.2256 0 16800 -389.2256 -389.2256 0.26607999 0.18780692 0.35125328 0.25917976 -389.2256 0 16900 -389.2256 -389.2256 0.12089961 0.27687403 0.014353889 0.071470906 -389.2256 0 16982 -389.2256 -389.2256 0.085417892 0.12459021 0.06050328 0.07116019 -389.2256 0 Loop time of 0.683016 on 1 procs for 575 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 = -389.221634278 -389.225600994 -389.225600994 Force two-norm initial, final = 0.492944 0.00019064 Force max component initial, final = 0.405836 0.000150404 Final line search alpha, max atom move = 1 0.000150404 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56255 | 0.56255 | 0.56255 | 0.0 | 82.36 Neigh | 0.042283 | 0.042283 | 0.042283 | 0.0 | 6.19 Comm | 0.020342 | 0.020342 | 0.020342 | 0.0 | 2.98 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.09 Other | | 0.05714 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 16982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16982 -389.14606 -389.14606 253.33761 135.42904 179.94194 444.64185 -389.14606 0 17000 -389.15137 -389.15137 31.068249 -21.326215 61.836167 52.694796 -389.15137 0 17100 -389.1525 -389.1525 2.8297878 3.6988804 0.86029849 3.9301845 -389.1525 0 17200 -389.15251 -389.15251 -1.3003926 -1.6757892 -0.86334892 -1.3620397 -389.15251 0 17300 -389.15251 -389.15251 0.0061454624 0.0056928901 0.0060206234 0.0067228737 -389.15251 0 17400 -389.15251 -389.15251 3.4698718e-06 1.1447321e-05 9.7199983e-06 -1.0757704e-05 -389.15251 0 17500 -389.15251 -389.15251 -1.4700274e-08 -1.0253426e-08 -1.7773122e-08 -1.6074273e-08 -389.15251 0 17600 -389.15251 -389.15251 1.0183093e-09 4.9139172e-09 3.683277e-10 -2.2273171e-09 -389.15251 0 17650 -389.15251 -389.15251 1.1833309e-09 9.2053806e-10 1.0761797e-09 1.5532749e-09 -389.15251 0 Loop time of 0.779519 on 1 procs for 668 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 = -389.146060698 -389.15250935 -389.15250935 Force two-norm initial, final = 0.639502 3.90979e-12 Force max component initial, final = 0.536662 1.87475e-12 Final line search alpha, max atom move = 1 1.87475e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65376 | 0.65376 | 0.65376 | 0.0 | 83.87 Neigh | 0.036293 | 0.036293 | 0.036293 | 0.0 | 4.66 Comm | 0.022832 | 0.022832 | 0.022832 | 0.0 | 2.93 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.06576 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 73 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 : 17650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17650 -389.07671 -389.07671 314.57226 203.37196 194.36845 545.97636 -389.07671 0 17700 -389.0856 -389.0856 -23.535215 32.570692 -36.636058 -66.54028 -389.0856 0 17800 -389.08599 -389.08599 -0.21830606 -0.30532453 -0.79402201 0.44442836 -389.08599 0 17900 -389.08599 -389.08599 0.085209925 0.23647859 0.10238213 -0.083230939 -389.08599 0 18000 -389.08599 -389.08599 0.38288983 0.25458242 0.41874448 0.47534261 -389.08599 0 18100 -389.08599 -389.08599 0.053463667 -0.084577526 0.15809602 0.086872511 -389.08599 0 18200 -389.08599 -389.08599 0.0017987141 0.025270206 -0.012390855 -0.0074832082 -389.08599 0 18241 -389.08599 -389.08599 -0.00102891 -0.012359054 0.012540702 -0.0032683782 -389.08599 0 Loop time of 0.708338 on 1 procs for 591 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076713866 -389.085989095 -389.085989095 Force two-norm initial, final = 0.780562 2.46503e-05 Force max component initial, final = 0.659353 1.5154e-05 Final line search alpha, max atom move = 1 1.5154e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58529 | 0.58529 | 0.58529 | 0.0 | 82.63 Neigh | 0.042364 | 0.042364 | 0.042364 | 0.0 | 5.98 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.97 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.09 Other | | 0.05892 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 81 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 : 18241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18241 -389.02384 -389.02384 364.46306 273.82705 196.69668 622.86543 -389.02384 0 18300 -389.03482 -389.03482 17.391952 25.96296 4.6153257 21.597568 -389.03482 0 18400 -389.0353 -389.0353 -11.795864 -42.238171 17.620249 -10.769669 -389.0353 0 18500 -389.03536 -389.03536 1.4085967 1.3028295 1.2474649 1.6754957 -389.03536 0 18600 -389.03536 -389.03536 0.5024808 0.59816741 0.41875689 0.49051811 -389.03536 0 18700 -389.03536 -389.03536 0.014895992 -0.0036437699 0.017250781 0.031080965 -389.03536 0 18800 -389.03536 -389.03536 0.00027461992 0.0037658478 -0.0013738328 -0.0015681553 -389.03536 0 18900 -389.03536 -389.03536 -0.00080872184 -0.0012794082 -5.8153087e-05 -0.0010886042 -389.03536 0 19000 -389.03536 -389.03536 -2.0891248e-06 3.6505603e-06 -5.2097984e-07 -9.3969548e-06 -389.03536 0 19100 -389.03536 -389.03536 6.6065024e-09 3.5836774e-09 -1.2151025e-09 1.7450932e-08 -389.03536 0 19124 -389.03536 -389.03536 8.8435825e-09 9.3718509e-09 1.2285104e-08 4.8737925e-09 -389.03536 0 Loop time of 1.01419 on 1 procs for 883 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 = -389.023843151 -389.035357211 -389.035357211 Force two-norm initial, final = 0.892853 2.19052e-11 Force max component initial, final = 0.752785 1.48601e-11 Final line search alpha, max atom move = 1 1.48601e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84763 | 0.84763 | 0.84763 | 0.0 | 83.58 Neigh | 0.050586 | 0.050586 | 0.050586 | 0.0 | 4.99 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 2.93 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.09 Other | | 0.08508 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 19124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19124 -388.99448 -388.99448 390.48199 331.61674 183.89231 655.93692 -388.99448 0 19200 -389.00603 -389.00603 -3.7740723 3.0978305 -10.593337 -3.8267102 -389.00603 0 19300 -389.00636 -389.00636 -2.5588716 -5.1813907 -5.3888989 2.8936749 -389.00636 0 19400 -389.00636 -389.00636 0.13914331 0.6329527 -0.064792016 -0.15073075 -389.00636 0 19500 -389.00636 -389.00636 -0.73330099 -0.65436533 -0.84355751 -0.70198012 -389.00636 0 19600 -389.00636 -389.00636 0.017029903 0.021845747 -0.0053052661 0.034549229 -389.00636 0 19700 -389.00636 -389.00636 3.101087e-06 3.214591e-07 -1.8578061e-06 1.0839608e-05 -389.00636 0 19727 -389.00636 -389.00636 3.0992485e-07 -9.0266694e-06 1.6432641e-05 -6.4761972e-06 -389.00636 0 Loop time of 0.714982 on 1 procs for 603 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 = -388.994477778 -389.006363382 -389.006363382 Force two-norm initial, final = 0.948719 3.60092e-08 Force max component initial, final = 0.793477 1.98984e-08 Final line search alpha, max atom move = 1 1.98984e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58178 | 0.58178 | 0.58178 | 0.0 | 81.37 Neigh | 0.051335 | 0.051335 | 0.051335 | 0.0 | 7.18 Comm | 0.021821 | 0.021821 | 0.021821 | 0.0 | 3.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.09 Other | | 0.05926 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 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 : 19727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19727 -388.98868 -388.98868 384.19265 360.99268 157.50721 634.07806 -388.98868 0 19800 -388.99821 -388.99821 -31.366816 -55.481382 -57.35564 18.736574 -388.99821 0 19900 -388.99865 -388.99865 -3.7577866 -3.2658908 -3.6949248 -4.3125441 -388.99865 0 20000 -388.99865 -388.99865 1.2121837 2.9440957 1.035795 -0.3433397 -388.99865 0 20100 -388.99865 -388.99865 -0.26723802 -0.45410855 -0.10730849 -0.24029703 -388.99865 0 20200 -388.99865 -388.99865 -0.0479766 -0.063948011 -0.078774047 -0.0012077422 -388.99865 0 20300 -388.99865 -388.99865 -0.030485185 -0.03153869 -0.024491088 -0.035425777 -388.99865 0 20400 -388.99865 -388.99865 -0.055743612 -0.0046953769 -0.086273201 -0.076262258 -388.99865 0 20500 -388.99865 -388.99865 -2.515398e-06 0.0037937596 -0.0067369953 0.0029356895 -388.99865 0 20600 -388.99865 -388.99865 0.00015031857 0.00011957369 0.00016250982 0.00016887219 -388.99865 0 20700 -388.99865 -388.99865 2.4646036e-06 2.2887108e-06 2.6134319e-06 2.491668e-06 -388.99865 0 20800 -388.99865 -388.99865 1.5690193e-08 2.7966921e-08 9.9369809e-09 9.1666772e-09 -388.99865 0 20893 -388.99865 -388.99865 -4.7590874e-09 -2.1776399e-09 -1.1875612e-08 -2.2401026e-10 -388.99865 0 Loop time of 1.3173 on 1 procs for 1166 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 = -388.98868384 -388.99865016 -388.99865016 Force two-norm initial, final = 0.929692 1.48633e-11 Force max component initial, final = 0.767768 1.43943e-11 Final line search alpha, max atom move = 1 1.43943e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1267 | 1.1267 | 1.1267 | 0.0 | 85.53 Neigh | 0.038319 | 0.038319 | 0.038319 | 0.0 | 2.91 Comm | 0.037297 | 0.037297 | 0.037297 | 0.0 | 2.83 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.09 Other | | 0.1135 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 20893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20893 -388.99987 -388.99987 347.41758 354.89011 123.53803 563.82461 -388.99987 0 20900 -389.00371 -389.00371 -28.07173 -60.650948 19.179918 -42.74416 -389.00371 0 21000 -389.00658 -389.00658 -31.644102 -52.50131 7.4207557 -49.851751 -389.00658 0 21100 -389.00676 -389.00676 2.4823014 0.78312296 2.9331807 3.7306006 -389.00676 0 21200 -389.00676 -389.00676 1.0664519 0.70181945 1.177858 1.3196782 -389.00676 0 21300 -389.00676 -389.00676 -0.013921899 0.3200375 -0.20630239 -0.15550081 -389.00676 0 21400 -389.00676 -389.00676 0.031904635 0.035654681 0.030676153 0.029383071 -389.00676 0 21500 -389.00676 -389.00676 -2.2847384e-05 0.00017502169 -1.9565098e-05 -0.00022399875 -389.00676 0 21554 -389.00676 -389.00676 2.3949947e-07 -1.6986222e-06 -1.4868473e-07 2.5658054e-06 -389.00676 0 Loop time of 0.792431 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 = -388.99986939 -389.006758938 -389.006758938 Force two-norm initial, final = 0.840514 5.39923e-09 Force max component initial, final = 0.683299 3.10957e-09 Final line search alpha, max atom move = 1 3.10957e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63424 | 0.63424 | 0.63424 | 0.0 | 80.04 Neigh | 0.067295 | 0.067295 | 0.067295 | 0.0 | 8.49 Comm | 0.024692 | 0.024692 | 0.024692 | 0.0 | 3.12 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.09 Other | | 0.06533 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21554 -389.01939 -389.01939 289.4497 316.92095 88.269851 463.1583 -389.01939 0 21600 -389.02311 -389.02311 -3.1629558 -18.080972 20.730514 -12.13841 -389.02311 0 21700 -389.02344 -389.02344 10.034482 1.5118072 9.9121433 18.679496 -389.02344 0 21800 -389.02345 -389.02345 -0.53317515 -1.2997567 -0.1342863 -0.16548245 -389.02345 0 21900 -389.02345 -389.02345 -0.62338413 -0.60115017 -0.59167219 -0.67733003 -389.02345 0 22000 -389.02345 -389.02345 0.00095545486 0.0012607622 -0.0040593596 0.005664962 -389.02345 0 22100 -389.02345 -389.02345 -9.1563955e-05 0.00019600403 0.0011838967 -0.0016545926 -389.02345 0 22200 -389.02345 -389.02345 -0.00011990481 -0.00012839149 -0.00024851885 1.7195913e-05 -389.02345 0 22300 -389.02345 -389.02345 7.4348257e-08 -1.4034988e-05 -1.4169779e-05 2.8427811e-05 -389.02345 0 22400 -389.02345 -389.02345 9.8203522e-08 1.2546644e-07 8.1306089e-08 8.7838036e-08 -389.02345 0 22456 -389.02345 -389.02345 5.4679079e-09 7.1666785e-10 -2.4384344e-09 1.812549e-08 -389.02345 0 Loop time of 1.05185 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 = -389.01939188 -389.02344974 -389.02344974 Force two-norm initial, final = 0.702705 2.2876e-11 Force max component initial, final = 0.561703 2.19825e-11 Final line search alpha, max atom move = 1 2.19825e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87295 | 0.87295 | 0.87295 | 0.0 | 82.99 Neigh | 0.056352 | 0.056352 | 0.056352 | 0.0 | 5.36 Comm | 0.031467 | 0.031467 | 0.031467 | 0.0 | 2.99 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.09 Other | | 0.08995 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22456 -389.04013 -389.04013 219.7623 256.28249 55.406579 347.59784 -389.04013 0 22500 -389.04206 -389.04206 -9.1593173 -6.5185724 -12.016915 -8.9424644 -389.04206 0 22600 -389.04217 -389.04217 -0.02579679 -0.081301106 -0.048402781 0.052313517 -389.04217 0 22700 -389.04217 -389.04217 -0.088882198 -0.60940526 0.15921668 0.18354199 -389.04217 0 22800 -389.04217 -389.04217 -0.0082919653 -0.013360266 0.00035146002 -0.011867089 -389.04217 0 22900 -389.04217 -389.04217 -0.0011653163 0.0012600484 -0.0024821922 -0.0022738052 -389.04217 0 23000 -389.04217 -389.04217 0.00032734968 0.00028565363 0.0003678428 0.00032855261 -389.04217 0 23100 -389.04217 -389.04217 -7.0577285e-05 -8.9711241e-05 -7.6019583e-05 -4.6001031e-05 -389.04217 0 23200 -389.04217 -389.04217 -1.6937215e-08 -3.1555803e-07 1.9090609e-07 7.3840291e-08 -389.04217 0 23285 -389.04217 -389.04217 3.6535257e-09 2.5000012e-09 2.0315047e-09 6.4290712e-09 -389.04217 0 Loop time of 0.935465 on 1 procs for 829 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 = -389.040128592 -389.042169751 -389.042169751 Force two-norm initial, final = 0.537548 1.07702e-11 Force max component initial, final = 0.421781 7.80131e-12 Final line search alpha, max atom move = 1 7.80131e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80515 | 0.80515 | 0.80515 | 0.0 | 86.07 Neigh | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.28 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 2.80 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.11 Other | | 0.08152 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 39 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 : 23285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23285 -389.05705 -389.05705 145.90011 183.44619 26.607888 227.64625 -389.05705 0 23300 -389.05773 -389.05773 21.500582 11.09363 43.580736 9.8273801 -389.05773 0 23400 -389.05786 -389.05786 -4.2302119 -6.5772915 1.6173285 -7.7306725 -389.05786 0 23500 -389.05787 -389.05787 -2.0457128 -0.72666637 -1.6710692 -3.7394029 -389.05787 0 23600 -389.05787 -389.05787 -1.0923094 -0.3995207 -2.2028312 -0.67457619 -389.05787 0 23700 -389.05787 -389.05787 -0.28933228 -0.15171442 -0.56518353 -0.15109891 -389.05787 0 23800 -389.05787 -389.05787 -0.13906391 -0.038379308 -0.2673526 -0.11145981 -389.05787 0 23900 -389.05787 -389.05787 -0.3986439 -0.50023049 -0.55503552 -0.14066569 -389.05787 0 24000 -389.05787 -389.05787 -0.12593616 0.1076733 -0.78996283 0.30448105 -389.05787 0 24100 -389.05787 -389.05787 0.0028520425 0.0066520256 -0.004144874 0.0060489758 -389.05787 0 24200 -389.05787 -389.05787 -1.0280223e-07 -1.8085968e-05 0.00013313287 -0.00011535531 -389.05787 0 24290 -389.05787 -389.05787 5.8623797e-09 4.3860059e-07 -6.639484e-07 2.4293494e-07 -389.05787 0 Loop time of 1.11702 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057048924 -389.057870727 -389.057870727 Force two-norm initial, final = 0.362028 1.38273e-09 Force max component initial, final = 0.276332 8.0623e-10 Final line search alpha, max atom move = 1 8.0623e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95858 | 0.95858 | 0.95858 | 0.0 | 85.82 Neigh | 0.029172 | 0.029172 | 0.029172 | 0.0 | 2.61 Comm | 0.031476 | 0.031476 | 0.031476 | 0.0 | 2.82 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.10 Other | | 0.09652 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 24290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24290 -389.06696 -389.06696 75.501759 108.28067 1.7913061 116.4333 -389.06696 0 24300 -389.0671 -389.0671 -7.3495696 -61.229406 57.843119 -18.662421 -389.0671 0 24400 -389.06717 -389.06717 0.14869558 0.19580916 0.2250039 0.025273673 -389.06717 0 24500 -389.06717 -389.06717 -0.042711285 -0.23649922 -0.036154807 0.14452017 -389.06717 0 24600 -389.06717 -389.06717 -0.00012539481 -0.00028503111 -0.00014013786 4.8984538e-05 -389.06717 0 24700 -389.06717 -389.06717 9.9758017e-06 8.5200051e-06 6.5573142e-06 1.4850086e-05 -389.06717 0 24800 -389.06717 -389.06717 3.9659034e-08 1.0765644e-07 -3.1524504e-08 4.2845161e-08 -389.06717 0 24900 -389.06717 -389.06717 -6.5978931e-10 -4.4890845e-09 2.9842814e-09 -4.7456484e-10 -389.06717 0 24913 -389.06717 -389.06717 1.0905788e-11 1.3937093e-09 -2.2926863e-09 9.3169437e-10 -389.06717 0 Loop time of 0.671057 on 1 procs for 623 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066963203 -389.067173867 -389.067173867 Force two-norm initial, final = 0.195769 5.65142e-12 Force max component initial, final = 0.141367 2.7842e-12 Final line search alpha, max atom move = 1 2.7842e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 86.44 Neigh | 0.013201 | 0.013201 | 0.013201 | 0.0 | 1.97 Comm | 0.019461 | 0.019461 | 0.019461 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.10 Other | | 0.05752 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19350 ave 19350 max 19350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19350 Ave neighs/atom = 166.81 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 : 24913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24913 -389.06827 -389.06827 8.4779329 33.025781 -20.589534 12.997551 -389.06827 0 25000 -389.06828 -389.06828 0.59322385 -0.34225016 0.75324417 1.3686775 -389.06828 0 25100 -389.06828 -389.06828 0.37877807 0.26026375 0.70241415 0.1736563 -389.06828 0 25200 -389.06828 -389.06828 0.1222393 0.10213213 0.055069482 0.20951628 -389.06828 0 25300 -389.06828 -389.06828 0.0041188179 0.00360052 -0.01025048 0.019006413 -389.06828 0 25400 -389.06828 -389.06828 5.4263175e-05 4.8747323e-05 6.3320938e-05 5.0721265e-05 -389.06828 0 25500 -389.06828 -389.06828 1.519145e-06 1.622005e-06 1.4610314e-06 1.4743985e-06 -389.06828 0 25600 -389.06828 -389.06828 1.9698919e-07 1.4772403e-07 2.0975281e-07 2.3349074e-07 -389.06828 0 25648 -389.06828 -389.06828 1.6269039e-09 -3.0108783e-09 6.4561301e-09 1.4354599e-09 -389.06828 0 Loop time of 0.814807 on 1 procs for 735 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 = -389.068274214 -389.06827818 -389.06827818 Force two-norm initial, final = 0.0499541 1.43212e-11 Force max component initial, final = 0.0401027 7.84002e-12 Final line search alpha, max atom move = 1 7.84002e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71572 | 0.71572 | 0.71572 | 0.0 | 87.84 Neigh | 0.001621 | 0.001621 | 0.001621 | 0.0 | 0.20 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 2.77 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.11 Other | | 0.07393 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 25648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25648 -389.06069 -389.06069 -57.117576 -42.084758 -42.272651 -86.995318 -389.06069 0 25700 -389.0608 -389.0608 0.27364057 0.67951868 -0.30186786 0.44327091 -389.0608 0 25800 -389.06081 -389.06081 0.32972922 0.35169668 0.28851159 0.34897941 -389.06081 0 25900 -389.06081 -389.06081 -0.0048974615 -0.0054891639 -0.0050511392 -0.0041520813 -389.06081 0 26000 -389.06081 -389.06081 8.9468068e-05 0.00016708061 0.00035094991 -0.00024962632 -389.06081 0 26100 -389.06081 -389.06081 -1.2903611e-07 2.0281763e-09 -2.2565805e-07 -1.6347846e-07 -389.06081 0 26167 -389.06081 -389.06081 1.8143966e-09 -6.0433946e-09 3.2979547e-09 8.1886296e-09 -389.06081 0 Loop time of 0.588001 on 1 procs for 519 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 = -389.060689385 -389.060806285 -389.060806285 Force two-norm initial, final = 0.130343 1.39748e-11 Force max component initial, final = 0.105638 9.94336e-12 Final line search alpha, max atom move = 1 9.94336e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50444 | 0.50444 | 0.50444 | 0.0 | 85.79 Neigh | 0.013683 | 0.013683 | 0.013683 | 0.0 | 2.33 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 2.87 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.10 Other | | 0.05235 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 26167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26167 -389.04522 -389.04522 -123.29981 -116.94203 -64.981765 -187.97563 -389.04522 0 26200 -389.04575 -389.04575 37.882822 62.58291 2.0077835 49.057771 -389.04575 0 26300 -389.04579 -389.04579 -0.18221345 -1.3790633 0.27858409 0.55383883 -389.04579 0 26400 -389.0458 -389.0458 -0.07312943 0.62124234 -0.4096996 -0.43093103 -389.0458 0 26500 -389.0458 -389.0458 -0.085543648 -0.070199857 -0.11443194 -0.071999146 -389.0458 0 26600 -389.0458 -389.0458 0.00018957386 0.00026313826 0.00022426998 8.1313333e-05 -389.0458 0 26700 -389.0458 -389.0458 3.2294063e-06 2.8613553e-06 5.2314969e-06 1.5953667e-06 -389.0458 0 26800 -389.0458 -389.0458 2.2670822e-07 2.7377672e-07 2.3984683e-07 1.6650111e-07 -389.0458 0 26840 -389.0458 -389.0458 -9.2684966e-09 -7.0899189e-09 -7.5158505e-10 -1.9963986e-08 -389.0458 0 Loop time of 0.765598 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 = -389.04521963 -389.045795747 -389.045795747 Force two-norm initial, final = 0.284971 3.36963e-11 Force max component initial, final = 0.228239 2.42396e-11 Final line search alpha, max atom move = 1 2.42396e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65221 | 0.65221 | 0.65221 | 0.0 | 85.19 Neigh | 0.022526 | 0.022526 | 0.022526 | 0.0 | 2.94 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 2.91 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.10 Other | | 0.06765 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19383 ave 19383 max 19383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19383 Ave neighs/atom = 167.095 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 : 26840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26840 -389.02432 -389.02432 -192.16313 -191.42207 -90.48953 -294.57781 -389.02432 0 26900 -389.02581 -389.02581 -5.7382403 -6.8367762 -4.7784654 -5.5994791 -389.02581 0 27000 -389.02584 -389.02584 3.6312997 1.1332671 2.4549597 7.3056721 -389.02584 0 27100 -389.02585 -389.02585 6.0345752 7.5274127 2.3951644 8.1811485 -389.02585 0 27200 -389.02585 -389.02585 1.2251193 1.4623105 1.4576996 0.75534774 -389.02585 0 27300 -389.02585 -389.02585 0.49201349 0.75243745 0.53002304 0.19357998 -389.02585 0 27400 -389.02585 -389.02585 0.69826157 0.77983704 0.70000504 0.61494263 -389.02585 0 27500 -389.02585 -389.02585 0.32548861 0.40595665 0.3030302 0.26747898 -389.02585 0 27600 -389.02585 -389.02585 0.13483124 0.16735224 0.075633167 0.1615083 -389.02585 0 27700 -389.02585 -389.02585 -0.00010101578 -9.7431233e-06 -0.00011407078 -0.00017923342 -389.02585 0 27800 -389.02585 -389.02585 1.3807956e-05 -4.6716166e-05 2.8820221e-05 5.9319812e-05 -389.02585 0 27900 -389.02585 -389.02585 -2.3957501e-08 -4.5877701e-09 2.3301419e-09 -6.9614874e-08 -389.02585 0 Loop time of 1.19657 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 = energy tolerance Energy initial, next-to-last, final = -389.024320405 -389.025853471 -389.025853471 Force two-norm initial, final = 0.447977 1.19642e-10 Force max component initial, final = 0.357603 8.45066e-11 Final line search alpha, max atom move = 1 8.45066e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 85.24 Neigh | 0.036204 | 0.036204 | 0.036204 | 0.0 | 3.03 Comm | 0.034709 | 0.034709 | 0.034709 | 0.0 | 2.90 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.10 Other | | 0.1044 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 74 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 : 27900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27900 -389.00223 -389.00223 -264.76908 -263.85579 -120.07221 -410.37924 -389.00223 0 28000 -389.00548 -389.00548 -4.3712396 -2.8599167 -9.2563316 -0.9974706 -389.00548 0 28100 -389.00553 -389.00553 -1.4859564 -2.1653414 -1.7430129 -0.54951484 -389.00553 0 28200 -389.00553 -389.00553 -0.47946626 -0.8423794 0.28430219 -0.88032156 -389.00553 0 28300 -389.00553 -389.00553 0.021041455 0.091623283 0.01631661 -0.044815529 -389.00553 0 28400 -389.00553 -389.00553 -0.00087787458 0.0031932646 -0.012420506 0.0065936179 -389.00553 0 28500 -389.00553 -389.00553 0.000585213 0.0015996631 -0.0010925042 0.0012484802 -389.00553 0 28600 -389.00553 -389.00553 2.91188e-06 5.3145462e-05 -1.0259248e-05 -3.4150574e-05 -389.00553 0 28700 -389.00553 -389.00553 -6.672377e-07 -7.0441536e-07 -7.4018464e-07 -5.571131e-07 -389.00553 0 28760 -389.00553 -389.00553 -2.9778903e-08 -2.8839989e-08 -3.4504222e-08 -2.5992497e-08 -389.00553 0 Loop time of 0.989233 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 = energy tolerance Energy initial, next-to-last, final = -389.002233603 -389.005533511 -389.005533511 Force two-norm initial, final = 0.620497 6.34506e-11 Force max component initial, final = 0.498011 4.18464e-11 Final line search alpha, max atom move = 1 4.18464e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82366 | 0.82366 | 0.82366 | 0.0 | 83.26 Neigh | 0.048738 | 0.048738 | 0.048738 | 0.0 | 4.93 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 3.02 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.09 Other | | 0.08584 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 92 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 : 28760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28760 -388.98558 -388.98558 -335.88484 -324.95099 -151.74656 -530.95696 -388.98558 0 28800 -388.99122 -388.99122 0.094699984 -2.9053854 9.3938279 -6.2043425 -388.99122 0 28900 -388.99178 -388.99178 12.450729 20.924228 1.111152 15.316807 -388.99178 0 29000 -388.99182 -388.99182 -4.1183307 -3.70616 -6.2355616 -2.4132705 -388.99182 0 29100 -388.99182 -388.99182 -0.98321283 -1.0280268 -1.7398423 -0.18176945 -388.99182 0 29200 -388.99183 -388.99183 -0.16237406 -0.75807654 -0.50541841 0.77637278 -388.99183 0 29300 -388.99183 -388.99183 0.00088791059 0.0068500168 -0.012575566 0.0083892813 -388.99183 0 29400 -388.99183 -388.99183 -0.0019075411 -0.0023542412 -0.0011812195 -0.0021871626 -388.99183 0 29500 -388.99183 -388.99183 -5.6339363e-06 -5.5996226e-05 -1.1239666e-05 5.0334083e-05 -388.99183 0 29600 -388.99183 -388.99183 3.2552432e-08 3.9424524e-08 2.9928864e-08 2.8303909e-08 -388.99183 0 29700 -388.99183 -388.99183 -1.4520016e-09 -2.8524406e-09 -2.5693102e-09 1.0657461e-09 -388.99183 0 29724 -388.99183 -388.99183 -1.8797862e-09 -2.1371851e-09 -2.6034422e-09 -8.9873141e-10 -388.99183 0 Loop time of 1.13384 on 1 procs for 964 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985581827 -388.991827062 -388.991827062 Force two-norm initial, final = 0.791803 5.45803e-12 Force max component initial, final = 0.644002 3.155e-12 Final line search alpha, max atom move = 1 3.155e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9464 | 0.9464 | 0.9464 | 0.0 | 83.47 Neigh | 0.055943 | 0.055943 | 0.055943 | 0.0 | 4.93 Comm | 0.033506 | 0.033506 | 0.033506 | 0.0 | 2.96 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.09 Other | | 0.09677 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 112 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 : 29724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29724 -388.98377 -388.98377 -401.06733 -366.77639 -184.1984 -652.22721 -388.98377 0 29800 -388.99388 -388.99388 40.035243 15.643846 60.154632 44.307251 -388.99388 0 29900 -388.9943 -388.9943 -0.36142911 -0.15341371 -0.96766186 0.036788241 -388.9943 0 30000 -388.9943 -388.9943 -0.17150007 -0.4258436 0.045436741 -0.13409335 -388.9943 0 30100 -388.9943 -388.9943 0.34186119 0.35039198 0.522355 0.15283659 -388.9943 0 30200 -388.9943 -388.9943 -0.097905061 0.022097479 -0.10078827 -0.2150244 -388.9943 0 30300 -388.9943 -388.9943 -0.003013183 0.0078952219 -0.02371067 0.0067758994 -388.9943 0 30375 -388.9943 -388.9943 0.0020312854 0.00078084634 0.0028389776 0.0024740322 -388.9943 0 Loop time of 0.77391 on 1 procs for 651 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 = -388.983771114 -388.994302216 -388.994302216 Force two-norm initial, final = 0.953428 4.68986e-06 Force max component initial, final = 0.790498 3.43697e-06 Final line search alpha, max atom move = 1 3.43697e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62782 | 0.62782 | 0.62782 | 0.0 | 81.12 Neigh | 0.056159 | 0.056159 | 0.056159 | 0.0 | 7.26 Comm | 0.024004 | 0.024004 | 0.024004 | 0.0 | 3.10 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.06509 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 112 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 : 30375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30375 -389.00813 -389.00813 -451.55006 -380.35822 -213.68804 -760.60393 -389.00813 0 30400 -389.01939 -389.01939 15.347091 202.99961 -205.49993 48.54159 -389.01939 0 30500 -389.02304 -389.02304 29.603026 40.44287 17.686648 30.67956 -389.02304 0 30600 -389.02318 -389.02318 -0.076401824 -1.3359801 2.244146 -1.1373713 -389.02318 0 30700 -389.02318 -389.02318 -2.7482375 -2.5875535 -4.117269 -1.53989 -389.02318 0 30800 -389.02318 -389.02318 -0.015502669 0.045636094 -0.023487349 -0.068656752 -389.02318 0 30900 -389.02318 -389.02318 0.0038163859 -0.14862587 0.041418704 0.11865633 -389.02318 0 31000 -389.02318 -389.02318 -0.026680078 -0.027921533 -0.025200996 -0.026917706 -389.02318 0 31100 -389.02318 -389.02318 -0.012000871 -0.017036772 -0.0074541242 -0.011511717 -389.02318 0 31164 -389.02318 -389.02318 2.6868632e-07 -2.5219901e-07 -1.2839764e-07 1.1866556e-06 -389.02318 0 Loop time of 0.928845 on 1 procs for 789 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008133427 -389.023183389 -389.023183389 Force two-norm initial, final = 1.0865 2.06183e-08 Force max component initial, final = 0.920916 3.74284e-09 Final line search alpha, max atom move = 1 3.74284e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7596 | 0.7596 | 0.7596 | 0.0 | 81.78 Neigh | 0.062046 | 0.062046 | 0.062046 | 0.0 | 6.68 Comm | 0.028306 | 0.028306 | 0.028306 | 0.0 | 3.05 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.09 Other | | 0.0779 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 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 : 31164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31164 -389.06673 -389.06673 -471.5133 -356.27961 -231.2495 -827.01078 -389.06673 0 31200 -389.08099 -389.08099 70.153022 89.64015 50.640063 70.178852 -389.08099 0 31300 -389.08366 -389.08366 -12.86293 -9.0864955 -6.2948383 -23.207455 -389.08366 0 31400 -389.08368 -389.08368 -1.0600096 -0.2259877 -2.3283759 -0.62566526 -389.08368 0 31500 -389.08368 -389.08368 -0.63404602 -0.16775435 -1.1638376 -0.57054613 -389.08368 0 31600 -389.08368 -389.08368 -0.8021552 -0.94436165 -0.77715532 -0.68494863 -389.08368 0 31700 -389.08368 -389.08368 0.062937431 0.069321492 0.057825185 0.061665617 -389.08368 0 31800 -389.08368 -389.08368 -1.3400162e-05 2.1666128e-05 -4.6871439e-05 -1.4995175e-05 -389.08368 0 Loop time of 0.749125 on 1 procs for 636 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 = -389.066733959 -389.083684406 -389.083684406 Force two-norm initial, final = 1.15393 1.60412e-07 Force max component initial, final = 1.0001 5.66107e-08 Final line search alpha, max atom move = 1 5.66107e-08 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61158 | 0.61158 | 0.61158 | 0.0 | 81.64 Neigh | 0.051059 | 0.051059 | 0.051059 | 0.0 | 6.82 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 3.05 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.09 Other | | 0.06282 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 103 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 : 31800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31800 -389.1563 -389.1563 -451.45833 -298.41158 -228.80639 -827.15703 -389.1563 0 31900 -389.17101 -389.17101 34.52283 -56.801749 111.29665 49.073591 -389.17101 0 32000 -389.17129 -389.17129 -0.34834001 -0.44246518 -0.081656222 -0.52089862 -389.17129 0 32100 -389.17129 -389.17129 0.75459308 0.99103288 0.084147514 1.1885988 -389.17129 0 32200 -389.17129 -389.17129 -0.22049849 -1.1245157 0.095861314 0.36715887 -389.17129 0 32300 -389.17129 -389.17129 -0.00074988318 -0.096888328 0.18068294 -0.086044266 -389.17129 0 32400 -389.17129 -389.17129 0.0029048606 0.0033040907 0.0026603037 0.0027501874 -389.17129 0 32500 -389.17129 -389.17129 2.1386451e-05 2.4591439e-05 1.5749328e-05 2.3818585e-05 -389.17129 0 Loop time of 0.810405 on 1 procs for 700 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 = -389.156302779 -389.171287996 -389.171287996 Force two-norm initial, final = 1.12939 4.67373e-08 Force max component initial, final = 0.999039 2.96635e-08 Final line search alpha, max atom move = 1 2.96635e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6759 | 0.6759 | 0.6759 | 0.0 | 83.40 Neigh | 0.039463 | 0.039463 | 0.039463 | 0.0 | 4.87 Comm | 0.024743 | 0.024743 | 0.024743 | 0.0 | 3.05 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.09 Other | | 0.06944 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 80 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 : 32500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32500 -389.26305 -389.26305 -400.56813 -228.25335 -207.24872 -766.20234 -389.26305 0 32600 -389.27398 -389.27398 -6.2551483 -5.4785949 -7.5835847 -5.7032651 -389.27398 0 32700 -389.27412 -389.27412 -0.64806296 -0.48458157 -1.7456192 0.28601192 -389.27412 0 32800 -389.27413 -389.27413 -1.6927458 -0.8312268 -3.5673616 -0.67964893 -389.27413 0 32900 -389.27413 -389.27413 0.64293795 0.30072921 0.48426632 1.1438183 -389.27413 0 33000 -389.27413 -389.27413 0.00077482573 0.0018669566 0.0012163708 -0.00075885022 -389.27413 0 33100 -389.27413 -389.27413 8.5649426e-06 -4.3059441e-06 2.7171022e-05 2.8297499e-06 -389.27413 0 33200 -389.27413 -389.27413 6.8677338e-07 -3.9968447e-06 6.851942e-06 -7.9477719e-07 -389.27413 0 33300 -389.27413 -389.27413 -5.1733777e-08 -7.6103136e-09 -9.5611805e-08 -5.1979214e-08 -389.27413 0 33385 -389.27413 -389.27413 3.5526165e-09 1.0047554e-09 5.6528341e-09 4.0002599e-09 -389.27413 0 Loop time of 1.005 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263052425 -389.274130789 -389.274130789 Force two-norm initial, final = 1.02738 1.13798e-11 Force max component initial, final = 0.924436 6.81486e-12 Final line search alpha, max atom move = 1 6.81486e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82823 | 0.82823 | 0.82823 | 0.0 | 82.41 Neigh | 0.060769 | 0.060769 | 0.060769 | 0.0 | 6.05 Comm | 0.030489 | 0.030489 | 0.030489 | 0.0 | 3.03 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.08441 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 125 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33385 -389.37147 -389.37147 -336.68404 -168.43485 -173.7555 -667.86176 -389.37147 0 33400 -389.37679 -389.37679 189.74629 283.28684 335.65397 -49.701951 -389.37679 0 33500 -389.37865 -389.37865 6.8091812 16.020213 3.0167829 1.3905473 -389.37865 0 33600 -389.37875 -389.37875 0.75487573 4.0426575 0.32200325 -2.1000335 -389.37875 0 33700 -389.37875 -389.37875 0.19489432 0.35614254 1.5292786 -1.3007382 -389.37875 0 33800 -389.37875 -389.37875 0.28312415 0.42200779 0.31814481 0.10921986 -389.37875 0 33900 -389.37875 -389.37875 0.00023990212 -0.00088400942 -0.0011820442 0.00278576 -389.37875 0 34000 -389.37875 -389.37875 5.9200502e-06 -6.1551397e-05 -8.4642593e-05 0.00016395414 -389.37875 0 34100 -389.37875 -389.37875 1.0587031e-06 9.5255837e-07 1.0927529e-06 1.130798e-06 -389.37875 0 34200 -389.37875 -389.37875 2.047517e-09 5.0629751e-11 -3.2316636e-09 9.3235847e-09 -389.37875 0 34201 -389.37875 -389.37875 1.5050229e-08 2.4246455e-08 2.2687322e-08 -1.7830893e-09 -389.37875 0 Loop time of 0.937671 on 1 procs for 816 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371472771 -389.378753156 -389.378753156 Force two-norm initial, final = 0.883417 4.12742e-11 Force max component initial, final = 0.805127 2.9205e-11 Final line search alpha, max atom move = 1 2.9205e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77606 | 0.77606 | 0.77606 | 0.0 | 82.77 Neigh | 0.052615 | 0.052615 | 0.052615 | 0.0 | 5.61 Comm | 0.02804 | 0.02804 | 0.02804 | 0.0 | 2.99 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.09 Other | | 0.07991 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 34201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34201 -389.46951 -389.46951 -273.66376 -131.62014 -135.29081 -554.08033 -389.46951 0 34300 -389.47385 -389.47385 3.4762753 19.352378 -11.395717 2.4721645 -389.47385 0 34400 -389.47388 -389.47388 0.10693429 0.87008006 -0.30939041 -0.23988678 -389.47388 0 34500 -389.47388 -389.47388 -0.44886108 -0.19317586 -0.23512401 -0.91828336 -389.47388 0 34600 -389.47388 -389.47388 -6.1174449e-05 -0.0017017379 -0.0012384464 0.002756661 -389.47388 0 34700 -389.47388 -389.47388 0.00020439552 0.0016959721 0.00080148415 -0.0018842697 -389.47388 0 34800 -389.47388 -389.47388 -0.00062011969 -0.00071739063 -0.00055991901 -0.00058304942 -389.47388 0 34900 -389.47388 -389.47388 3.1266938e-06 -6.4443125e-06 -1.9571069e-05 3.5395463e-05 -389.47388 0 34953 -389.47388 -389.47388 -1.6318889e-07 2.1384734e-06 2.0652216e-06 -4.6932617e-06 -389.47388 0 Loop time of 0.860923 on 1 procs for 752 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469508664 -389.473884886 -389.473884886 Force two-norm initial, final = 0.726819 6.82714e-09 Force max component initial, final = 0.667558 5.65566e-09 Final line search alpha, max atom move = 1 5.65566e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71782 | 0.71782 | 0.71782 | 0.0 | 83.38 Neigh | 0.041354 | 0.041354 | 0.041354 | 0.0 | 4.80 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 3.04 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.10 Other | | 0.07461 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 84 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 : 34953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34953 -389.54938 -389.54938 -216.57615 -118.18947 -96.17167 -435.3673 -389.54938 0 35000 -389.55162 -389.55162 -0.14007683 3.1419695 -0.74664443 -2.8155556 -389.55162 0 35100 -389.55176 -389.55176 0.37590073 0.75201555 0.11211351 0.26357314 -389.55176 0 35200 -389.55176 -389.55176 -0.59245289 -0.43732222 -0.46659473 -0.87344173 -389.55176 0 35300 -389.55176 -389.55176 -0.14707536 -0.14658959 -0.1210405 -0.17359598 -389.55176 0 35400 -389.55176 -389.55176 0.17274887 0.18865485 0.18434674 0.14524503 -389.55176 0 35500 -389.55176 -389.55176 0.01380087 0.062575992 0.082278528 -0.10345191 -389.55176 0 35600 -389.55176 -389.55176 0.0060084974 0.010203627 0.0028736408 0.0049482247 -389.55176 0 35700 -389.55176 -389.55176 -0.00036786315 -0.00065717126 6.1890388e-05 -0.00050830857 -389.55176 0 35800 -389.55176 -389.55176 1.0969331e-06 1.029659e-06 1.1666062e-06 1.0945341e-06 -389.55176 0 35900 -389.55176 -389.55176 5.7030527e-09 -1.3677025e-09 8.5277456e-09 9.9491152e-09 -389.55176 0 36000 -389.55176 -389.55176 9.249443e-09 1.0283661e-08 1.363846e-08 3.8262074e-09 -389.55176 0 36019 -389.55176 -389.55176 -1.945794e-09 -2.4403059e-09 -2.0034884e-09 -1.3935877e-09 -389.55176 0 Loop time of 1.24035 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 = -389.549383835 -389.551761072 -389.551761072 Force two-norm initial, final = 0.571125 6.58921e-12 Force max component initial, final = 0.524304 2.93756e-12 Final line search alpha, max atom move = 1 2.93756e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 85.08 Neigh | 0.035156 | 0.035156 | 0.035156 | 0.0 | 2.83 Comm | 0.036148 | 0.036148 | 0.036148 | 0.0 | 2.91 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.10 Other | | 0.1123 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 36019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36019 -389.60677 -389.60677 -156.2102 -103.97672 -57.61906 -307.03483 -389.60677 0 36100 -389.60782 -389.60782 -0.60385363 -0.86030665 -0.20174213 -0.74951212 -389.60782 0 36200 -389.60783 -389.60783 3.4581858 -0.36013894 6.8870779 3.8476184 -389.60783 0 36300 -389.60783 -389.60783 -7.8912247e-05 -0.02610317 0.041722517 -0.015856083 -389.60783 0 36400 -389.60783 -389.60783 0.0019113773 0.0020608262 0.0021742768 0.0014990289 -389.60783 0 36500 -389.60783 -389.60783 1.0782325e-08 4.5131884e-08 2.2725533e-08 -3.5510441e-08 -389.60783 0 36591 -389.60783 -389.60783 -8.1182842e-09 1.1836347e-08 -1.5780189e-08 -2.0411011e-08 -389.60783 0 Loop time of 0.678335 on 1 procs for 572 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 = -389.606765884 -389.607833288 -389.607833288 Force two-norm initial, final = 0.406482 3.51863e-11 Force max component initial, final = 0.36964 2.45755e-11 Final line search alpha, max atom move = 1 2.45755e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56622 | 0.56622 | 0.56622 | 0.0 | 83.47 Neigh | 0.031989 | 0.031989 | 0.031989 | 0.0 | 4.72 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 2.99 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.09 Other | | 0.05912 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 36591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36591 -389.63996 -389.63996 -91.104003 -75.243072 -21.468363 -176.60057 -389.63996 0 36600 -389.64016 -389.64016 -68.079469 -86.362389 -89.040312 -28.835707 -389.64016 0 36700 -389.64028 -389.64028 2.1324505 1.9329407 0.74812328 3.7162876 -389.64028 0 36800 -389.64028 -389.64028 1.0719712 1.8221982 1.107527 0.28618823 -389.64028 0 36900 -389.64028 -389.64028 1.6412249 1.329571 2.5579875 1.0361162 -389.64028 0 37000 -389.64028 -389.64028 4.684034 3.480637 5.5321859 5.039279 -389.64028 0 37100 -389.64028 -389.64028 -0.0031566588 -0.00046520965 -0.0035634501 -0.0054413165 -389.64028 0 37129 -389.64028 -389.64028 0.00029942662 -0.01139419 0.0013040833 0.010988386 -389.64028 0 Loop time of 0.588912 on 1 procs for 538 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 = -389.639956716 -389.640284395 -389.640284395 Force two-norm initial, final = 0.23779 1.93908e-05 Force max component initial, final = 0.212565 1.37131e-05 Final line search alpha, max atom move = 1 1.37131e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50454 | 0.50454 | 0.50454 | 0.0 | 85.67 Neigh | 0.015258 | 0.015258 | 0.015258 | 0.0 | 2.59 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.10 Other | | 0.05147 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 37129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37129 -389.6498 -389.6498 -27.181285 -39.370859 10.179841 -52.352836 -389.6498 0 37200 -389.64983 -389.64983 -2.4874486 -2.3905457 -2.8836362 -2.1881638 -389.64983 0 37300 -389.64983 -389.64983 -0.03731464 -0.032658579 -0.17493501 0.09564967 -389.64983 0 37400 -389.64983 -389.64983 0.12019405 0.13577142 0.14841428 0.076396463 -389.64983 0 37500 -389.64983 -389.64983 0.0015203004 0.0036976247 0.004750851 -0.0038875744 -389.64983 0 37600 -389.64983 -389.64983 -5.4617054e-09 1.1103089e-07 9.3108456e-08 -2.2052446e-07 -389.64983 0 37700 -389.64983 -389.64983 -7.8753232e-09 -1.0324883e-08 -5.5274478e-09 -7.7736384e-09 -389.64983 0 37766 -389.64983 -389.64983 -2.3114428e-09 -2.4539794e-09 -1.9718048e-09 -2.5085442e-09 -389.64983 0 Loop time of 0.722788 on 1 procs for 637 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 = -389.649796995 -389.649825429 -389.649825429 Force two-norm initial, final = 0.0810498 6.19552e-12 Force max component initial, final = 0.063007 3.0191e-12 Final line search alpha, max atom move = 1 3.0191e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63131 | 0.63131 | 0.63131 | 0.0 | 87.34 Neigh | 0.0061433 | 0.0061433 | 0.0061433 | 0.0 | 0.85 Comm | 0.020001 | 0.020001 | 0.020001 | 0.0 | 2.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.11 Other | | 0.06443 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 37766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37766 -389.64639 -389.64639 9.9212157 4.1433835 6.517337 19.102927 -389.64639 0 37800 -389.6464 -389.6464 2.5824924 2.8849654 2.0998776 2.7626342 -389.6464 0 37900 -389.6464 -389.6464 -0.026963114 -0.013139082 -0.011564917 -0.056185344 -389.6464 0 38000 -389.6464 -389.6464 0.0035261829 0.025559534 0.020382132 -0.035363117 -389.6464 0 38100 -389.6464 -389.6464 -0.0087691722 -0.006112401 -0.01243871 -0.0077564052 -389.6464 0 38200 -389.6464 -389.6464 -1.4120627e-07 -3.0943998e-05 2.7089496e-05 3.4308839e-06 -389.6464 0 38300 -389.6464 -389.6464 -1.1407107e-09 1.1067351e-07 3.4314531e-08 -1.4841017e-07 -389.6464 0 38352 -389.6464 -389.6464 -9.8835526e-10 -6.5795375e-09 -5.8061275e-09 9.4205992e-09 -389.6464 0 Loop time of 0.611035 on 1 procs for 586 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64639251 -389.646396054 -389.646396054 Force two-norm initial, final = 0.0253179 2.50956e-11 Force max component initial, final = 0.0229897 1.13373e-11 Final line search alpha, max atom move = 1 1.13373e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53698 | 0.53698 | 0.53698 | 0.0 | 87.88 Neigh | 0.0016057 | 0.0016057 | 0.0016057 | 0.0 | 0.26 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 2.76 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.10 Other | | 0.05484 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 38352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38352 -389.63526 -389.63526 32.450757 -1.0470472 35.785033 62.614287 -389.63526 0 38400 -389.6353 -389.6353 -1.866233 -6.6094064 -2.7476476 3.7583549 -389.6353 0 38500 -389.6353 -389.6353 -0.066452217 -0.059120848 -0.071821443 -0.068414361 -389.6353 0 38600 -389.6353 -389.6353 -0.0013327337 8.5396565e-05 -0.0072200836 0.003136486 -389.6353 0 38700 -389.6353 -389.6353 -8.7066605e-05 -9.4484621e-05 -7.4558335e-05 -9.2156857e-05 -389.6353 0 38800 -389.6353 -389.6353 -2.4265689e-08 -2.6425542e-08 -6.066994e-08 1.4298414e-08 -389.6353 0 38900 -389.6353 -389.6353 2.8035707e-08 2.0201307e-08 3.0538596e-08 3.3367218e-08 -389.6353 0 38950 -389.6353 -389.6353 -2.2719982e-10 -5.4496231e-10 -2.7381795e-09 2.6015423e-09 -389.6353 0 Loop time of 0.654463 on 1 procs for 598 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635258765 -389.635297281 -389.635297281 Force two-norm initial, final = 0.0883748 4.92384e-12 Force max component initial, final = 0.0753551 3.29543e-12 Final line search alpha, max atom move = 1 3.29543e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56541 | 0.56541 | 0.56541 | 0.0 | 86.39 Neigh | 0.011708 | 0.011708 | 0.011708 | 0.0 | 1.79 Comm | 0.018308 | 0.018308 | 0.018308 | 0.0 | 2.80 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.05822 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 38950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38950 -389.60835 -389.60835 83.1667 34.091185 54.269165 161.13975 -389.60835 0 39000 -389.60857 -389.60857 -18.773716 -17.059348 -21.882205 -17.379596 -389.60857 0 39100 -389.60859 -389.60859 0.46890008 0.64313605 0.89752933 -0.13396515 -389.60859 0 39200 -389.6086 -389.6086 0.63009411 0.26808259 0.49482034 1.1273794 -389.6086 0 39300 -389.6086 -389.6086 0.24908602 0.11451985 0.25006163 0.38267657 -389.6086 0 39400 -389.6086 -389.6086 0.00031132235 0.00072543387 -0.0005226865 0.00073121966 -389.6086 0 39416 -389.6086 -389.6086 0.0017343651 0.0013873341 -0.0010619168 0.0048776779 -389.6086 0 Loop time of 0.526126 on 1 procs for 466 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 = -389.608354515 -389.608595347 -389.608595347 Force two-norm initial, final = 0.212545 7.94783e-06 Force max component initial, final = 0.193937 5.87013e-06 Final line search alpha, max atom move = 1 5.87013e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44059 | 0.44059 | 0.44059 | 0.0 | 83.74 Neigh | 0.023861 | 0.023861 | 0.023861 | 0.0 | 4.54 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 2.98 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04541 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 39416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39416 -389.57104 -389.57104 123.84273 63.901288 65.171979 242.45492 -389.57104 0 39500 -389.57157 -389.57157 9.2462394 10.197133 3.3097499 14.231835 -389.57157 0 39600 -389.57158 -389.57158 -0.042188722 -0.25013529 -0.24460186 0.36817098 -389.57158 0 39700 -389.57158 -389.57158 0.064879441 0.080370834 0.041506879 0.072760609 -389.57158 0 39800 -389.57158 -389.57158 0.0010454349 0.0039470002 0.0017075026 -0.002518198 -389.57158 0 39900 -389.57158 -389.57158 -7.0827738e-08 -1.5750692e-07 -2.0253078e-08 -3.4723212e-08 -389.57158 0 40000 -389.57158 -389.57158 1.9191713e-09 -3.2958295e-09 6.90147e-10 8.3631965e-09 -389.57158 0 40022 -389.57158 -389.57158 5.3249939e-09 9.9127222e-09 4.3560031e-09 1.7062564e-09 -389.57158 0 Loop time of 0.656861 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.571043961 -389.571576479 -389.571576479 Force two-norm initial, final = 0.317011 1.42581e-11 Force max component initial, final = 0.291834 1.19337e-11 Final line search alpha, max atom move = 1 1.19337e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55585 | 0.55585 | 0.55585 | 0.0 | 84.62 Neigh | 0.024195 | 0.024195 | 0.024195 | 0.0 | 3.68 Comm | 0.019269 | 0.019269 | 0.019269 | 0.0 | 2.93 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05684 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 40022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40022 -389.52892 -389.52892 152.05432 84.894362 68.039005 303.2296 -389.52892 0 40100 -389.5297 -389.5297 1.264605 -4.6919803 3.6361879 4.8496075 -389.5297 0 40200 -389.52974 -389.52974 0.62067597 0.046768067 1.873573 -0.058313209 -389.52974 0 40300 -389.52974 -389.52974 0.48060817 0.80183686 -0.037280697 0.67726835 -389.52974 0 40400 -389.52974 -389.52974 0.24140314 0.39618097 -0.056527142 0.38455558 -389.52974 0 40500 -389.52974 -389.52974 0.040555999 -0.018946199 0.10244727 0.038166926 -389.52974 0 40600 -389.52974 -389.52974 0.0064636855 -0.004086663 0.016255238 0.0072224821 -389.52974 0 40700 -389.52974 -389.52974 0.0004720798 -0.0003276722 0.0011423174 0.0006015942 -389.52974 0 40800 -389.52974 -389.52974 2.1436617e-08 -6.7610542e-08 1.9089292e-08 1.128311e-07 -389.52974 0 40846 -389.52974 -389.52974 -1.6221047e-08 -2.8086768e-07 1.0551179e-07 1.2669274e-07 -389.52974 0 Loop time of 0.928102 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 = -389.528921963 -389.529739904 -389.529739904 Force two-norm initial, final = 0.393576 4.48776e-10 Force max component initial, final = 0.365048 3.38197e-10 Final line search alpha, max atom move = 1 3.38197e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77716 | 0.77716 | 0.77716 | 0.0 | 83.74 Neigh | 0.041181 | 0.041181 | 0.041181 | 0.0 | 4.44 Comm | 0.027655 | 0.027655 | 0.027655 | 0.0 | 2.98 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.08103 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40846 -389.4871 -389.4871 165.09074 92.940788 62.834664 339.49677 -389.4871 0 40900 -389.48804 -389.48804 -2.8646074 -2.5431337 1.4785109 -7.5291993 -389.48804 0 41000 -389.4881 -389.4881 -0.15795366 -0.26015551 -0.22003457 0.0063291059 -389.4881 0 41100 -389.48811 -389.48811 -0.46089503 -0.48541923 -0.26373896 -0.63352689 -389.48811 0 41200 -389.48811 -389.48811 -0.054625417 -0.034059942 -0.080506234 -0.049310075 -389.48811 0 41300 -389.48811 -389.48811 -0.0001035842 -7.7858661e-05 -1.9740328e-05 -0.0002131536 -389.48811 0 41400 -389.48811 -389.48811 2.1839513e-07 3.6584589e-07 -1.31584e-07 4.209235e-07 -389.48811 0 41500 -389.48811 -389.48811 1.3104726e-08 1.3340692e-08 7.6558042e-09 1.8317682e-08 -389.48811 0 41578 -389.48811 -389.48811 2.5348811e-09 -1.2217088e-10 4.9853428e-09 2.7414714e-09 -389.48811 0 Loop time of 0.820897 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 = -389.487103416 -389.488105259 -389.488105259 Force two-norm initial, final = 0.436138 7.14126e-12 Force max component initial, final = 0.408797 6.00541e-12 Final line search alpha, max atom move = 1 6.00541e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69241 | 0.69241 | 0.69241 | 0.0 | 84.35 Neigh | 0.031528 | 0.031528 | 0.031528 | 0.0 | 3.84 Comm | 0.024083 | 0.024083 | 0.024083 | 0.0 | 2.93 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.10 Other | | 0.07189 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 41578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41578 -389.44963 -389.44963 162.99195 86.931912 52.485149 349.5588 -389.44963 0 41600 -389.45039 -389.45039 -18.310321 -27.155265 -6.8730127 -20.902685 -389.45039 0 41700 -389.45065 -389.45065 0.15930318 -0.40016314 0.049607449 0.82846522 -389.45065 0 41800 -389.45065 -389.45065 0.14257633 0.42760425 0.017052078 -0.016927335 -389.45065 0 41900 -389.45065 -389.45065 0.065521431 0.043516585 0.085387012 0.067660695 -389.45065 0 42000 -389.45065 -389.45065 0.00025988197 0.000745321 -0.0013046987 0.0013390236 -389.45065 0 42100 -389.45065 -389.45065 -1.9731007e-05 -5.6485398e-05 7.4416645e-05 -7.7124269e-05 -389.45065 0 42156 -389.45065 -389.45065 9.7009475e-07 3.6408014e-06 3.1460833e-06 -3.8766004e-06 -389.45065 0 Loop time of 0.644819 on 1 procs for 578 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 = -389.44962563 -389.45064851 -389.45064851 Force two-norm initial, final = 0.443287 1.48023e-08 Force max component initial, final = 0.421016 4.66835e-09 Final line search alpha, max atom move = 1 4.66835e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5527 | 0.5527 | 0.5527 | 0.0 | 85.71 Neigh | 0.015599 | 0.015599 | 0.015599 | 0.0 | 2.42 Comm | 0.018705 | 0.018705 | 0.018705 | 0.0 | 2.90 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.05705 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 42156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42156 -389.41922 -389.41922 151.09792 71.702115 42.716946 338.87471 -389.41922 0 42200 -389.42003 -389.42003 -16.750638 -17.666019 -13.610608 -18.975287 -389.42003 0 42300 -389.42012 -389.42012 -0.37613782 -1.0126486 -0.025563056 -0.090201782 -389.42012 0 42400 -389.42012 -389.42012 -0.3833351 0.030724662 -0.32483058 -0.85589939 -389.42012 0 42500 -389.42012 -389.42012 -0.6158826 -1.3741656 -0.13334812 -0.34013407 -389.42012 0 42600 -389.42013 -389.42013 0.21569415 0.16883028 0.15629253 0.32195964 -389.42013 0 42700 -389.42013 -389.42013 0.09917223 0.088109623 0.15999995 0.049407112 -389.42013 0 42800 -389.42013 -389.42013 0.0059574449 0.0054972862 0.0067315533 0.0056434952 -389.42013 0 42808 -389.42013 -389.42013 0.014444546 -0.00015962346 0.02666239 0.016830872 -389.42013 0 Loop time of 0.7585 on 1 procs for 652 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 = -389.419223641 -389.420125144 -389.420125144 Force two-norm initial, final = 0.424194 3.94665e-05 Force max component initial, final = 0.408252 3.21345e-05 Final line search alpha, max atom move = 1 3.21345e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63532 | 0.63532 | 0.63532 | 0.0 | 83.76 Neigh | 0.033256 | 0.033256 | 0.033256 | 0.0 | 4.38 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.99 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.06629 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 42808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42808 -389.39746 -389.39746 132.58164 50.274795 35.770618 311.69952 -389.39746 0 42900 -389.39815 -389.39815 1.1337597 -0.26299167 1.8216659 1.8426049 -389.39815 0 43000 -389.39816 -389.39816 0.022992496 0.062273342 -0.059929218 0.066633365 -389.39816 0 43100 -389.39816 -389.39816 0.023944868 -0.044060122 0.021269843 0.094624884 -389.39816 0 43200 -389.39816 -389.39816 -0.17020973 -0.28172265 -0.23783039 0.0089238501 -389.39816 0 43300 -389.39816 -389.39816 1.4891117e-05 0.00016777399 -0.00015859894 3.5498308e-05 -389.39816 0 43393 -389.39816 -389.39816 -2.0507173e-05 -2.1270026e-05 -1.9255874e-05 -2.0995618e-05 -389.39816 0 Loop time of 0.667112 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 = -389.397464999 -389.398155992 -389.398155992 Force two-norm initial, final = 0.385415 4.29239e-08 Force max component initial, final = 0.375605 2.56365e-08 Final line search alpha, max atom move = 1 2.56365e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56426 | 0.56426 | 0.56426 | 0.0 | 84.58 Neigh | 0.022958 | 0.022958 | 0.022958 | 0.0 | 3.44 Comm | 0.019972 | 0.019972 | 0.019972 | 0.0 | 2.99 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05922 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 43393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43393 -389.38488 -389.38488 108.64968 24.102094 31.063226 270.78371 -389.38488 0 43400 -389.38511 -389.38511 -11.70267 -19.269336 -9.2910113 -6.5476626 -389.38511 0 43500 -389.38533 -389.38533 0.93584615 1.419343 0.3490636 1.0391318 -389.38533 0 43600 -389.38534 -389.38534 0.86538768 1.3410638 0.45474469 0.80035451 -389.38534 0 43700 -389.38534 -389.38534 0.44350143 0.013197384 0.61862855 0.69867835 -389.38534 0 43800 -389.38534 -389.38534 0.11273312 -0.11970164 0.20454771 0.2533533 -389.38534 0 43893 -389.38534 -389.38534 6.3119717e-05 0.00095743343 -0.00049831123 -0.00026976305 -389.38534 0 Loop time of 0.587495 on 1 procs for 500 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384880347 -389.385338115 -389.385338115 Force two-norm initial, final = 0.331352 8.56781e-06 Force max component initial, final = 0.326372 1.82271e-06 Final line search alpha, max atom move = 1 1.82271e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49481 | 0.49481 | 0.49481 | 0.0 | 84.22 Neigh | 0.023911 | 0.023911 | 0.023911 | 0.0 | 4.07 Comm | 0.017044 | 0.017044 | 0.017044 | 0.0 | 2.90 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.05104 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 43893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43893 -389.38115 -389.38115 81.24039 -4.4905103 27.930507 220.28117 -389.38115 0 43900 -389.38126 -389.38126 -4.1383913 -4.5872441 -3.2475096 -4.5804203 -389.38126 0 44000 -389.38141 -389.38141 1.9352745 0.88048387 4.0466223 0.87871741 -389.38141 0 44100 -389.38141 -389.38141 1.6765483 0.73847846 1.0866207 3.2045457 -389.38141 0 44200 -389.38141 -389.38141 1.4864466 1.5353483 0.70920438 2.2147871 -389.38141 0 44300 -389.38142 -389.38142 -0.00484922 -0.0024098007 -0.072619702 0.060481842 -389.38142 0 44400 -389.38142 -389.38142 -0.0014627285 -0.0016148787 -0.0014065808 -0.0013667261 -389.38142 0 44500 -389.38142 -389.38142 -4.6919787e-07 -2.9580319e-07 -6.0063588e-07 -5.1115453e-07 -389.38142 0 44543 -389.38142 -389.38142 3.6417427e-07 1.7702239e-06 -1.1863055e-06 5.086044e-07 -389.38142 0 Loop time of 0.710729 on 1 procs for 650 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 = -389.381148927 -389.381417687 -389.381417687 Force two-norm initial, final = 0.268992 2.68422e-09 Force max component initial, final = 0.26555 2.13444e-09 Final line search alpha, max atom move = 1 2.13444e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61016 | 0.61016 | 0.61016 | 0.0 | 85.85 Neigh | 0.017822 | 0.017822 | 0.017822 | 0.0 | 2.51 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 2.84 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.0617 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 44543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44543 -389.38529 -389.38529 52.603719 -32.649165 25.210314 165.25001 -389.38529 0 44600 -389.38544 -389.38544 2.1808662 -3.0745745 13.174227 -3.5570542 -389.38544 0 44700 -389.38545 -389.38545 0.32552802 0.38804822 0.14214184 0.44639401 -389.38545 0 44800 -389.38545 -389.38545 0.14797619 -0.16299282 0.32599477 0.28092664 -389.38545 0 44900 -389.38545 -389.38545 0.015153816 0.01796134 0.01023308 0.017267028 -389.38545 0 45000 -389.38545 -389.38545 0.0021311549 0.0025620341 0.0022390347 0.0015923958 -389.38545 0 45100 -389.38545 -389.38545 1.6458657e-07 4.0591134e-07 2.6118637e-07 -1.7333799e-07 -389.38545 0 45113 -389.38545 -389.38545 -2.3935026e-08 1.2435016e-07 -2.1175815e-07 1.5602912e-08 -389.38545 0 Loop time of 0.62491 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38528674 -389.385446554 -389.385446554 Force two-norm initial, final = 0.207425 5.78693e-10 Force max component initial, final = 0.199236 2.55337e-10 Final line search alpha, max atom move = 1 2.55337e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5248 | 0.5248 | 0.5248 | 0.0 | 83.98 Neigh | 0.028001 | 0.028001 | 0.028001 | 0.0 | 4.48 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 2.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.10 Other | | 0.05301 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 45113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45113 -389.39574 -389.39574 25.248736 -57.318405 22.293324 110.77129 -389.39574 0 45200 -389.39586 -389.39586 0.91942216 2.8032328 0.037413004 -0.082379335 -389.39586 0 45300 -389.39586 -389.39586 0.19268411 0.14759028 0.30800869 0.12245336 -389.39586 0 45400 -389.39586 -389.39586 0.030849822 0.010176632 0.02586915 0.056503686 -389.39586 0 45500 -389.39586 -389.39586 0.0092914668 0.011378973 0.010548725 0.0059467025 -389.39586 0 45600 -389.39586 -389.39586 -0.00026720456 0.00014619725 -0.00038461172 -0.00056319922 -389.39586 0 45700 -389.39586 -389.39586 -7.0542561e-06 -1.3865581e-05 -4.2900887e-06 -3.0070985e-06 -389.39586 0 45800 -389.39586 -389.39586 1.7348108e-06 1.7850508e-06 2.1207733e-06 1.2986084e-06 -389.39586 0 45900 -389.39586 -389.39586 -8.5168576e-10 -2.0170702e-09 -3.3924795e-09 2.8544924e-09 -389.39586 0 45933 -389.39586 -389.39586 -6.6234761e-09 -3.1628529e-09 -1.919798e-08 2.4904049e-09 -389.39586 0 Loop time of 0.924429 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395740239 -389.395863774 -389.395863774 Force two-norm initial, final = 0.156991 2.41621e-11 Force max component initial, final = 0.133565 2.31488e-11 Final line search alpha, max atom move = 1 2.31488e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80045 | 0.80045 | 0.80045 | 0.0 | 86.59 Neigh | 0.011927 | 0.011927 | 0.011927 | 0.0 | 1.29 Comm | 0.026323 | 0.026323 | 0.026323 | 0.0 | 2.85 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08468 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 45933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45933 -389.41036 -389.41036 2.2454763 -74.826984 20.01684 61.546574 -389.41036 0 46000 -389.41048 -389.41048 -0.26855248 -0.2736204 -0.53773094 0.005693907 -389.41048 0 46100 -389.41048 -389.41048 -0.0022089805 -0.063247175 0.062373879 -0.0057536454 -389.41048 0 46200 -389.41048 -389.41048 -0.013727847 -0.2541209 0.17971607 0.033221285 -389.41048 0 46300 -389.41048 -389.41048 -0.10636071 -0.07385819 -0.1504713 -0.094752636 -389.41048 0 46400 -389.41048 -389.41048 5.558504e-05 -1.5027109e-05 0.00039086159 -0.00020907936 -389.41048 0 46500 -389.41048 -389.41048 -1.0028158e-06 4.7019654e-06 4.5094196e-06 -1.2219832e-05 -389.41048 0 46600 -389.41048 -389.41048 -7.8469626e-09 3.2916423e-08 2.5455354e-08 -8.1912665e-08 -389.41048 0 46619 -389.41048 -389.41048 1.9894369e-09 -6.281878e-09 -1.7378672e-08 2.962886e-08 -389.41048 0 Loop time of 0.737404 on 1 procs for 686 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 = -389.410360697 -389.410483505 -389.410483505 Force two-norm initial, final = 0.126033 5.6904e-11 Force max component initial, final = 0.0902274 3.57237e-11 Final line search alpha, max atom move = 1 3.57237e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64256 | 0.64256 | 0.64256 | 0.0 | 87.14 Neigh | 0.0073478 | 0.0073478 | 0.0073478 | 0.0 | 1.00 Comm | 0.02067 | 0.02067 | 0.02067 | 0.0 | 2.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.10 Other | | 0.06594 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 46619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46619 -389.42631 -389.42631 -13.458073 -82.490588 20.554435 21.561934 -389.42631 0 46700 -389.42643 -389.42643 0.014529744 -0.39532556 0.31029319 0.1286216 -389.42643 0 46800 -389.42643 -389.42643 4.8746636e-05 -0.00015861888 -3.1175406e-05 0.00033603419 -389.42643 0 46900 -389.42643 -389.42643 5.9669721e-06 8.6045259e-06 2.6117643e-06 6.6846262e-06 -389.42643 0 47000 -389.42643 -389.42643 -1.2087596e-06 -1.178709e-06 -1.1078646e-06 -1.3397052e-06 -389.42643 0 47046 -389.42643 -389.42643 -4.4545269e-08 -8.5777264e-08 -5.8138277e-08 1.0279733e-08 -389.42643 0 Loop time of 0.470056 on 1 procs for 427 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 = -389.426312997 -389.426429 -389.426429 Force two-norm initial, final = 0.112989 1.47098e-10 Force max component initial, final = 0.0994684 1.03442e-10 Final line search alpha, max atom move = 1 1.03442e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40758 | 0.40758 | 0.40758 | 0.0 | 86.71 Neigh | 0.006232 | 0.006232 | 0.006232 | 0.0 | 1.33 Comm | 0.013418 | 0.013418 | 0.013418 | 0.0 | 2.85 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.10 Other | | 0.04227 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 47046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47046 -389.4401 -389.4401 -19.118427 -78.323223 25.019082 -4.0511403 -389.4401 0 47100 -389.44018 -389.44018 -0.017408037 0.052316623 -0.030900328 -0.073640407 -389.44018 0 47200 -389.44018 -389.44018 0.0013452133 -0.0093054041 0.060886145 -0.047545101 -389.44018 0 47300 -389.44018 -389.44018 0.053566294 0.020984391 0.121751 0.017963489 -389.44018 0 47400 -389.44018 -389.44018 0.012053432 0.018924625 0.011339621 0.0058960493 -389.44018 0 47441 -389.44018 -389.44018 0.00030367898 -0.012364837 -0.0023906466 0.015666521 -389.44018 0 Loop time of 0.42045 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440096353 -389.440177017 -389.440177017 Force two-norm initial, final = 0.10433 2.48043e-05 Force max component initial, final = 0.0944411 1.88896e-05 Final line search alpha, max atom move = 1 1.88896e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36959 | 0.36959 | 0.36959 | 0.0 | 87.90 Neigh | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.19 Comm | 0.011666 | 0.011666 | 0.011666 | 0.0 | 2.77 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03793 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 47441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47441 -389.44783 -389.44783 -13.096163 -62.104997 33.507109 -10.6906 -389.44783 0 47500 -389.44786 -389.44786 -0.11429752 0.22749985 -0.25632321 -0.31406919 -389.44786 0 47600 -389.44786 -389.44786 -0.038044926 -0.051932601 -0.036911974 -0.025290203 -389.44786 0 47700 -389.44786 -389.44786 -0.00046328798 -0.001018304 0.00075280771 -0.0011243677 -389.44786 0 47800 -389.44786 -389.44786 -0.00046806702 0.00064401276 -0.0039618978 0.001913684 -389.44786 0 47900 -389.44786 -389.44786 -1.2949888e-08 -7.1068766e-09 -3.4237955e-08 2.4951674e-09 -389.44786 0 47952 -389.44786 -389.44786 -5.6176175e-08 -1.0974572e-07 1.2025247e-08 -7.0808053e-08 -389.44786 0 Loop time of 0.532337 on 1 procs for 511 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447833962 -389.44786129 -389.44786129 Force two-norm initial, final = 0.0877527 1.58761e-10 Force max component initial, final = 0.074883 1.32335e-10 Final line search alpha, max atom move = 1 1.32335e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46512 | 0.46512 | 0.46512 | 0.0 | 87.37 Neigh | 0.0043576 | 0.0043576 | 0.0043576 | 0.0 | 0.82 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 2.80 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.09 Other | | 0.04736 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 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 : 47952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47952 -389.44568 -389.44568 3.4874502 -37.897618 46.230262 2.1297067 -389.44568 0 48000 -389.44568 -389.44568 0.094250837 0.13083362 0.066210366 0.085708524 -389.44568 0 48100 -389.44568 -389.44568 0.0016697654 0.0053482756 -0.0016163084 0.001277329 -389.44568 0 48200 -389.44568 -389.44568 0.0001502906 0.00014018052 0.00016687065 0.00014382063 -389.44568 0 48300 -389.44568 -389.44568 3.6946205e-06 2.0885103e-06 5.2591576e-06 3.7361935e-06 -389.44568 0 48400 -389.44568 -389.44568 5.4399528e-08 1.5618214e-07 -2.2445179e-07 2.3146824e-07 -389.44568 0 48488 -389.44568 -389.44568 -1.3913311e-10 -2.6623086e-10 6.3347594e-10 -7.8464443e-10 -389.44568 0 Loop time of 0.601769 on 1 procs for 536 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 = -389.445679567 -389.445684881 -389.445684881 Force two-norm initial, final = 0.0722843 2.60081e-12 Force max component initial, final = 0.0557409 9.46069e-13 Final line search alpha, max atom move = 1 9.46069e-13 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52958 | 0.52958 | 0.52958 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016459 | 0.016459 | 0.016459 | 0.0 | 2.74 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.09 Other | | 0.05508 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 48488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48488 -389.43031 -389.43031 28.645187 -11.31013 63.180133 34.065558 -389.43031 0 48500 -389.4304 -389.4304 -1.1706955 -9.3888551 8.4393068 -2.5625383 -389.4304 0 48600 -389.43041 -389.43041 -0.32993589 -0.22868172 -0.37750403 -0.38362191 -389.43041 0 48700 -389.43041 -389.43041 -0.0029260862 -0.0025162858 -0.0015041453 -0.0047578276 -389.43041 0 48800 -389.43041 -389.43041 -0.00055605883 0.001588338 -0.0019030828 -0.0013534316 -389.43041 0 48900 -389.43041 -389.43041 -0.00021012397 0.00023909511 0.0013568505 -0.0022263175 -389.43041 0 49000 -389.43041 -389.43041 -3.9520751e-09 1.4135275e-08 3.4800668e-07 -3.7399818e-07 -389.43041 0 49067 -389.43041 -389.43041 1.0553634e-08 7.0192499e-09 2.4428178e-08 2.1347297e-10 -389.43041 0 Loop time of 0.635948 on 1 procs for 579 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430311349 -389.430406647 -389.430406647 Force two-norm initial, final = 0.093674 3.12995e-11 Force max component initial, final = 0.0761781 2.94528e-11 Final line search alpha, max atom move = 1 2.94528e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55851 | 0.55851 | 0.55851 | 0.0 | 87.82 Neigh | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.32 Comm | 0.017579 | 0.017579 | 0.017579 | 0.0 | 2.76 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.09 Other | | 0.05711 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 49067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49067 -389.39948 -389.39948 59.610823 11.005554 83.890858 83.936057 -389.39948 0 49100 -389.39987 -389.39987 -2.5174494 19.637508 -21.179674 -6.0101819 -389.39987 0 49200 -389.39988 -389.39988 0.15895119 -0.054103381 0.44024916 0.090707797 -389.39988 0 49300 -389.39988 -389.39988 0.48633264 0.27125845 0.95763972 0.23009976 -389.39988 0 49400 -389.39988 -389.39988 0.21025379 0.14200031 -0.02948333 0.51824438 -389.39988 0 49500 -389.39988 -389.39988 0.11501662 0.13798267 0.068639637 0.13842756 -389.39988 0 49600 -389.39988 -389.39988 0.00030798392 0.00038235097 0.00025680374 0.00028479706 -389.39988 0 49700 -389.39988 -389.39988 4.132851e-07 3.5017342e-07 4.9602653e-07 3.9365535e-07 -389.39988 0 49800 -389.39988 -389.39988 -3.6880655e-08 -4.0983526e-08 -2.4147868e-08 -4.5510572e-08 -389.39988 0 49888 -389.39988 -389.39988 1.4553713e-08 1.9014361e-08 3.0509901e-09 2.1595788e-08 -389.39988 0 Loop time of 0.873507 on 1 procs for 821 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 = -389.399476942 -389.399879005 -389.399879005 Force two-norm initial, final = 0.158373 3.49701e-11 Force max component initial, final = 0.101209 2.60407e-11 Final line search alpha, max atom move = 1 2.60407e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75942 | 0.75942 | 0.75942 | 0.0 | 86.94 Neigh | 0.011348 | 0.011348 | 0.011348 | 0.0 | 1.30 Comm | 0.024443 | 0.024443 | 0.024443 | 0.0 | 2.80 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07727 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 49888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49888 -389.35252 -389.35252 93.826251 23.508606 107.28483 150.68532 -389.35252 0 49900 -389.35342 -389.35342 6.3637452 2.5584046 9.8880362 6.6447947 -389.35342 0 50000 -389.35356 -389.35356 -1.2870409 1.3090356 2.7672836 -7.937442 -389.35356 0 50100 -389.35356 -389.35356 -0.0085982545 -0.009524323 0.0016723621 -0.017942803 -389.35356 0 50200 -389.35356 -389.35356 -0.00022244637 -0.00050017876 0.0017588668 -0.0019260271 -389.35356 0 50300 -389.35356 -389.35356 5.1641505e-07 4.680443e-07 1.728025e-07 9.0839836e-07 -389.35356 0 50400 -389.35356 -389.35356 1.1544341e-08 1.224444e-08 9.2755304e-09 1.3113052e-08 -389.35356 0 50477 -389.35356 -389.35356 -1.811314e-08 -1.3620245e-08 -2.2749475e-09 -3.8444227e-08 -389.35356 0 Loop time of 0.674538 on 1 procs for 589 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 = -389.352515785 -389.353564429 -389.353564429 Force two-norm initial, final = 0.247516 4.96708e-11 Force max component initial, final = 0.181714 4.63615e-11 Final line search alpha, max atom move = 1 4.63615e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57356 | 0.57356 | 0.57356 | 0.0 | 85.03 Neigh | 0.021034 | 0.021034 | 0.021034 | 0.0 | 3.12 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 2.89 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.10 Other | | 0.05965 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 50477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50477 -389.29086 -389.29086 136.99248 41.92748 132.36152 236.68843 -389.29086 0 50500 -389.29288 -389.29288 -60.276522 -46.894437 -77.63249 -56.302638 -389.29288 0 50600 -389.29306 -389.29306 -5.3103686 -12.68963 -16.29497 13.053494 -389.29306 0 50700 -389.29306 -389.29306 -0.14492816 -0.11307111 -0.062132518 -0.25958085 -389.29306 0 50800 -389.29306 -389.29306 -0.30430001 -0.15353098 -0.54841075 -0.21095831 -389.29306 0 50900 -389.29306 -389.29306 0.0012145563 0.002851382 -0.00048166068 0.0012739474 -389.29306 0 51000 -389.29306 -389.29306 1.3528251e-06 -8.3042271e-06 2.8198217e-06 9.5428806e-06 -389.29306 0 51100 -389.29306 -389.29306 9.5824315e-09 1.2471121e-08 3.9570248e-08 -2.3294075e-08 -389.29306 0 51189 -389.29306 -389.29306 -1.3093903e-10 -2.4129362e-09 4.1262265e-09 -2.1061075e-09 -389.29306 0 Loop time of 0.805383 on 1 procs for 712 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 = -389.290862827 -389.293063503 -389.293063503 Force two-norm initial, final = 0.360429 6.96894e-12 Force max component initial, final = 0.285477 4.97729e-12 Final line search alpha, max atom move = 1 4.97729e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6824 | 0.6824 | 0.6824 | 0.0 | 84.73 Neigh | 0.028598 | 0.028598 | 0.028598 | 0.0 | 3.55 Comm | 0.023222 | 0.023222 | 0.023222 | 0.0 | 2.88 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.10 Other | | 0.07026 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 51189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51189 -389.21872 -389.21872 192.41037 81.205165 157.37362 338.65232 -389.21872 0 51200 -389.22192 -389.22192 -59.566086 -33.646027 -81.223326 -63.828904 -389.22192 0 51300 -389.2227 -389.2227 -5.5390532 -9.8857524 -2.4204601 -4.3109472 -389.2227 0 51400 -389.22272 -389.22272 -2.8841286 -6.9641766 -0.69395412 -0.99425522 -389.22272 0 51500 -389.22273 -389.22273 -2.6899872 -4.3196885 -1.1182829 -2.6319903 -389.22273 0 51600 -389.22274 -389.22274 -0.35037815 -0.87314226 0.33568474 -0.51367693 -389.22274 0 51700 -389.22274 -389.22274 -0.1231311 -0.1042453 -0.20945159 -0.055696421 -389.22274 0 51800 -389.22274 -389.22274 -0.012902967 -0.036646194 0.0026764109 -0.0047391171 -389.22274 0 51900 -389.22274 -389.22274 -0.00010218126 -0.00021471264 -0.0014151053 0.0013232742 -389.22274 0 51905 -389.22274 -389.22274 0.00010614101 0.00016905421 9.4846674e-05 5.4522153e-05 -389.22274 0 Loop time of 0.883988 on 1 procs for 716 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218717422 -389.222737849 -389.222737849 Force two-norm initial, final = 0.495746 2.91121e-06 Force max component initial, final = 0.408573 6.85094e-07 Final line search alpha, max atom move = 1 6.85094e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72404 | 0.72404 | 0.72404 | 0.0 | 81.91 Neigh | 0.05587 | 0.05587 | 0.05587 | 0.0 | 6.32 Comm | 0.027046 | 0.027046 | 0.027046 | 0.0 | 3.06 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.09 Other | | 0.07603 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 105 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 : 51905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51905 -389.14336 -389.14336 254.55141 137.86736 179.01246 446.7744 -389.14336 0 52000 -389.14975 -389.14975 0.48270775 -3.525275 2.4894577 2.4839405 -389.14975 0 52100 -389.14987 -389.14987 0.34344768 -0.21888624 0.75891776 0.49031151 -389.14987 0 52200 -389.14987 -389.14987 0.15393993 0.34406093 0.21246963 -0.094710789 -389.14987 0 52300 -389.14987 -389.14987 -0.097961028 -0.34581404 -0.13379796 0.18572892 -389.14987 0 52400 -389.14987 -389.14987 -0.01981249 0.012099864 0.022944346 -0.094481679 -389.14987 0 52500 -389.14987 -389.14987 -1.0189909e-05 0.00017932016 -0.00016772355 -4.2166335e-05 -389.14987 0 52600 -389.14987 -389.14987 -5.3589117e-08 1.2431519e-08 -2.5392245e-09 -1.7065964e-07 -389.14987 0 52700 -389.14987 -389.14987 -7.6853982e-10 -1.7573472e-10 -2.3672507e-09 2.3736592e-10 -389.14987 0 52762 -389.14987 -389.14987 -2.2366525e-09 -2.433785e-09 -2.7466431e-09 -1.5295292e-09 -389.14987 0 Loop time of 0.996699 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 = -389.143361415 -389.149873812 -389.149873812 Force two-norm initial, final = 0.64222 7.72071e-12 Force max component initial, final = 0.539244 3.31641e-12 Final line search alpha, max atom move = 1 3.31641e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84544 | 0.84544 | 0.84544 | 0.0 | 84.82 Neigh | 0.033352 | 0.033352 | 0.033352 | 0.0 | 3.35 Comm | 0.028905 | 0.028905 | 0.028905 | 0.0 | 2.90 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.10 Other | | 0.08784 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 52762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52762 -389.07455 -389.07455 315.51347 206.16475 192.93642 547.43924 -389.07455 0 52800 -389.08314 -389.08314 -13.56385 9.0528568 -26.268087 -23.476319 -389.08314 0 52900 -389.08385 -389.08385 5.6949625 10.52385 2.2262928 4.3347448 -389.08385 0 53000 -389.08386 -389.08386 3.0060958 5.0803716 2.6881582 1.2497574 -389.08386 0 53100 -389.08387 -389.08387 1.7908442 1.98694 0.58176488 2.8038276 -389.08387 0 53200 -389.08387 -389.08387 -0.3769975 -0.46795063 -0.38923157 -0.27381031 -389.08387 0 53300 -389.08387 -389.08387 -0.13449827 -0.55600269 0.13977973 0.012728142 -389.08387 0 53400 -389.08387 -389.08387 -0.039936274 0.029878254 -0.048932661 -0.10075441 -389.08387 0 53500 -389.08387 -389.08387 0.14485022 0.17563768 0.10449728 0.1544157 -389.08387 0 53600 -389.08387 -389.08387 0.00030547819 -0.0016583729 0.00084999863 0.0017248089 -389.08387 0 53700 -389.08387 -389.08387 -3.1799209e-05 -2.6874425e-05 -7.5062039e-05 6.5388364e-06 -389.08387 0 53800 -389.08387 -389.08387 -4.7867694e-08 6.8062757e-07 2.2157328e-09 -8.2644639e-07 -389.08387 0 53900 -389.08387 -389.08387 5.1935442e-10 1.9934413e-09 1.2579135e-09 -1.6932916e-09 -389.08387 0 53980 -389.08387 -389.08387 -4.2472163e-09 -5.1247849e-09 -5.1870612e-09 -2.4298029e-09 -389.08387 0 Loop time of 1.44299 on 1 procs for 1218 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074552419 -389.083874028 -389.083874028 Force two-norm initial, final = 0.782608 1.49767e-11 Force max component initial, final = 0.661133 6.26816e-12 Final line search alpha, max atom move = 1 6.26816e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 84.55 Neigh | 0.053848 | 0.053848 | 0.053848 | 0.0 | 3.73 Comm | 0.041708 | 0.041708 | 0.041708 | 0.0 | 2.89 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.09 Other | | 0.1258 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 101 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 : 53980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53980 -389.02246 -389.02246 364.57666 276.25659 194.61597 622.85743 -389.02246 0 54000 -389.03177 -389.03177 25.158264 54.593638 0.16987493 20.711279 -389.03177 0 54100 -389.03394 -389.03394 -29.47178 -42.873209 -33.445508 -12.096623 -389.03394 0 54200 -389.03396 -389.03396 1.7889722 2.7286637 1.9396151 0.69863781 -389.03396 0 54300 -389.03396 -389.03396 0.14150488 -0.073101979 0.25916293 0.2384537 -389.03396 0 54400 -389.03396 -389.03396 -0.091772246 -0.13407317 -0.78797847 0.64673491 -389.03396 0 54500 -389.03396 -389.03396 0.007801624 0.090501208 -0.04378795 -0.023308386 -389.03396 0 54600 -389.03396 -389.03396 -0.00041946325 0.0054714917 -0.007382805 0.00065292349 -389.03396 0 54670 -389.03396 -389.03396 0.0061004928 0.0067822956 0.005834768 0.0056844148 -389.03396 0 Loop time of 0.79602 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022461702 -389.033964322 -389.033964322 Force two-norm initial, final = 0.893078 1.29604e-05 Force max component initial, final = 0.752794 8.20495e-06 Final line search alpha, max atom move = 1 8.20495e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66307 | 0.66307 | 0.66307 | 0.0 | 83.30 Neigh | 0.039303 | 0.039303 | 0.039303 | 0.0 | 4.94 Comm | 0.023494 | 0.023494 | 0.023494 | 0.0 | 2.95 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.09 Other | | 0.0693 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 85 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 : 54670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54670 -388.9939 -388.9939 389.39955 332.96728 181.29464 653.93675 -388.9939 0 54700 -389.00401 -389.00401 20.836412 -11.685073 89.953659 -15.75935 -389.00401 0 54800 -389.00565 -389.00565 1.1740765 -5.2482993 -15.700256 24.470785 -389.00565 0 54900 -389.00569 -389.00569 -0.299723 -0.49222495 0.095707615 -0.50265166 -389.00569 0 55000 -389.00569 -389.00569 0.066522194 -0.13669516 0.073566916 0.26269483 -389.00569 0 55100 -389.00569 -389.00569 0.081586661 0.026762719 0.14564313 0.072354138 -389.00569 0 55200 -389.00569 -389.00569 0.011939115 0.023192128 -0.00023828115 0.012863497 -389.00569 0 55280 -389.00569 -389.00569 0.0027168265 0.0024275653 0.0070122931 -0.001289379 -389.00569 0 Loop time of 0.733474 on 1 procs for 610 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 = -388.993901285 -389.005691476 -389.005691476 Force two-norm initial, final = 0.946299 1.07782e-05 Force max component initial, final = 0.791078 8.4915e-06 Final line search alpha, max atom move = 1 8.4915e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59028 | 0.59028 | 0.59028 | 0.0 | 80.48 Neigh | 0.05836 | 0.05836 | 0.05836 | 0.0 | 7.96 Comm | 0.022709 | 0.022709 | 0.022709 | 0.0 | 3.10 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.09 Other | | 0.06132 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 116 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 : 55280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55280 -388.98868 -388.98868 381.86758 360.79517 154.67067 630.13689 -388.98868 0 55300 -388.99711 -388.99711 -16.821357 -20.33932 -19.453623 -10.671127 -388.99711 0 55400 -388.99842 -388.99842 5.9192501 8.6488075 2.3046047 6.804338 -388.99842 0 55500 -388.99849 -388.99849 -1.3753477 0.56608943 -1.1460349 -3.5460977 -388.99849 0 55600 -388.99849 -388.99849 -0.64676019 -0.3783786 -0.5670273 -0.99487466 -388.99849 0 55700 -388.99849 -388.99849 -0.0046074456 -0.010316839 0.0017688516 -0.0052743495 -388.99849 0 55800 -388.99849 -388.99849 -9.2296158e-05 -8.1895989e-05 -0.00011785606 -7.7136423e-05 -388.99849 0 55868 -388.99849 -388.99849 -0.00038025592 -0.00059264274 -0.00086867765 0.00032055262 -388.99849 0 Loop time of 0.70016 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 = -388.988675624 -388.998491482 -388.998491482 Force two-norm initial, final = 0.924502 1.35074e-06 Force max component initial, final = 0.763013 1.05294e-06 Final line search alpha, max atom move = 1 1.05294e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56175 | 0.56175 | 0.56175 | 0.0 | 80.23 Neigh | 0.057582 | 0.057582 | 0.057582 | 0.0 | 8.22 Comm | 0.021777 | 0.021777 | 0.021777 | 0.0 | 3.11 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.05826 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 112 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 : 55868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55868 -389.00007 -389.00007 344.15269 353.12294 120.78392 558.5512 -389.00007 0 55900 -389.00603 -389.00603 -102.19579 -62.391474 -236.24457 -7.9513269 -389.00603 0 56000 -389.0068 -389.0068 -3.9161084 -8.6183509 -1.3685674 -1.761407 -389.0068 0 56100 -389.00681 -389.00681 -1.0355309 -1.4196502 -1.4150634 -0.27187898 -389.00681 0 56200 -389.00681 -389.00681 -0.59007961 -0.2674704 -0.37474568 -1.1280227 -389.00681 0 56300 -389.00681 -389.00681 -0.016558952 -0.015117623 0.0025625555 -0.037121788 -389.00681 0 56400 -389.00681 -389.00681 -0.0048357076 -0.0025812854 -0.030303283 0.018377446 -389.00681 0 56500 -389.00681 -389.00681 -0.0013206572 -0.0059131283 0.0056839988 -0.0037328422 -389.00681 0 56600 -389.00681 -389.00681 8.3011945e-05 0.00011514323 1.0519212e-05 0.00012337339 -389.00681 0 56700 -389.00681 -389.00681 -6.7506363e-08 -2.3424108e-07 -3.144091e-07 3.4613109e-07 -389.00681 0 56774 -389.00681 -389.00681 -8.775019e-09 -2.1717657e-08 1.4386958e-10 -4.7512696e-09 -389.00681 0 Loop time of 1.03183 on 1 procs for 906 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000070728 -389.006814067 -389.006814067 Force two-norm initial, final = 0.833197 2.71966e-11 Force max component initial, final = 0.67692 2.63327e-11 Final line search alpha, max atom move = 1 2.63327e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86018 | 0.86018 | 0.86018 | 0.0 | 83.36 Neigh | 0.049911 | 0.049911 | 0.049911 | 0.0 | 4.84 Comm | 0.031727 | 0.031727 | 0.031727 | 0.0 | 3.07 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.09 Other | | 0.08888 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56774 -389.01949 -389.01949 285.7133 314.06558 85.853052 457.22128 -389.01949 0 56800 -389.023 -389.023 -141.65406 -162.36926 -111.70046 -150.89247 -389.023 0 56900 -389.02343 -389.02343 -1.893582 -4.0050038 1.3464952 -3.0222374 -389.02343 0 57000 -389.02344 -389.02344 -0.62969761 -2.558525 0.27515442 0.39427777 -389.02344 0 57100 -389.02344 -389.02344 2.1803055 1.8771391 3.4019715 1.2618059 -389.02344 0 57200 -389.02344 -389.02344 0.01012314 0.013552768 0.0095583312 0.0072583203 -389.02344 0 57300 -389.02344 -389.02344 1.6508616e-05 -3.8238651e-05 5.8452905e-05 2.9311593e-05 -389.02344 0 57400 -389.02344 -389.02344 6.4267755e-09 4.297923e-08 6.2076539e-08 -8.5775443e-08 -389.02344 0 57500 -389.02344 -389.02344 -5.4729622e-10 -1.734621e-09 2.0334278e-10 -1.1061042e-10 -389.02344 0 57565 -389.02344 -389.02344 -1.3872127e-09 -1.0675766e-08 3.9678447e-09 2.5462834e-09 -389.02344 0 Loop time of 0.935211 on 1 procs for 791 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 = -389.019493871 -389.023441486 -389.023441486 Force two-norm initial, final = 0.694223 1.43092e-11 Force max component initial, final = 0.554508 1.29513e-11 Final line search alpha, max atom move = 1 1.29513e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76614 | 0.76614 | 0.76614 | 0.0 | 81.92 Neigh | 0.057663 | 0.057663 | 0.057663 | 0.0 | 6.17 Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 3.04 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.08194 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 108 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 : 57565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57565 -389.03992 -389.03992 215.93476 252.95271 53.446906 341.40467 -389.03992 0 57600 -389.04169 -389.04169 -20.515446 -38.664801 3.8986365 -26.780174 -389.04169 0 57700 -389.04187 -389.04187 -4.8118268 -1.4686642 -6.794412 -6.1724043 -389.04187 0 57800 -389.04188 -389.04188 -0.21395622 -0.14037997 -0.25334405 -0.24814464 -389.04188 0 57900 -389.04188 -389.04188 -0.0016086079 -0.0052880723 0.0056777713 -0.0052155227 -389.04188 0 58000 -389.04188 -389.04188 0.0001215501 0.00027716316 0.00024502156 -0.00015753441 -389.04188 0 58042 -389.04188 -389.04188 -0.0018515289 -0.0016564533 -0.0020135824 -0.0018845511 -389.04188 0 Loop time of 0.631152 on 1 procs for 477 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0399151 -389.041884916 -389.041884916 Force two-norm initial, final = 0.528685 3.93888e-06 Force max component initial, final = 0.414267 2.44462e-06 Final line search alpha, max atom move = 1 2.44462e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48585 | 0.48585 | 0.48585 | 0.0 | 76.98 Neigh | 0.068347 | 0.068347 | 0.068347 | 0.0 | 10.83 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 3.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.0562 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 Neighbor list builds = 104 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 : 58042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58042 -389.05639 -389.05639 142.1873 179.79934 25.002874 221.75969 -389.05639 0 58100 -389.05713 -389.05713 23.621914 34.415011 6.6461457 29.804584 -389.05713 0 58200 -389.05717 -389.05717 -3.9155728 -4.9661875 -5.9085387 -0.87199212 -389.05717 0 58300 -389.05717 -389.05717 -0.5328403 -0.6889936 -0.26017215 -0.64935515 -389.05717 0 58400 -389.05717 -389.05717 -0.004548253 -0.017818797 -0.054598088 0.058772126 -389.05717 0 58500 -389.05717 -389.05717 -0.0072506195 -0.011172122 0.016686356 -0.027266093 -389.05717 0 58600 -389.05717 -389.05717 -0.00021659906 -2.0545603e-05 -0.0006359198 6.6682265e-06 -389.05717 0 58700 -389.05717 -389.05717 1.2524387e-07 1.3940973e-06 -1.8883623e-06 8.6999662e-07 -389.05717 0 58715 -389.05717 -389.05717 7.3918807e-06 6.2935848e-06 8.9659405e-06 6.9161169e-06 -389.05717 0 Loop time of 0.839807 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 = -389.056390668 -389.057172431 -389.057172431 Force two-norm initial, final = 0.353388 1.58344e-08 Force max component initial, final = 0.269186 1.08872e-08 Final line search alpha, max atom move = 1 1.08872e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70319 | 0.70319 | 0.70319 | 0.0 | 83.73 Neigh | 0.033523 | 0.033523 | 0.033523 | 0.0 | 3.99 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 3.01 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.11 Other | | 0.07675 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 58715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58715 -389.06582 -389.06582 71.918963 104.45115 0.4631363 110.84261 -389.06582 0 58800 -389.066 -389.066 -3.4318497 -3.9908023 -3.2223148 -3.082432 -389.066 0 58900 -389.06601 -389.06601 0.271715 0.40500655 0.63687536 -0.2267369 -389.06601 0 59000 -389.06601 -389.06601 0.18161163 0.48438348 0.23914097 -0.17868956 -389.06601 0 59100 -389.06601 -389.06601 0.75686771 0.81434924 0.94314037 0.51311354 -389.06601 0 59200 -389.06601 -389.06601 -0.014012875 -0.089700142 -0.058084181 0.1057457 -389.06601 0 59300 -389.06601 -389.06601 -0.055810804 -0.034967817 -0.022086491 -0.1103781 -389.06601 0 59400 -389.06601 -389.06601 0.0047294172 0.0081252556 0.0041211619 0.001941834 -389.06601 0 59500 -389.06601 -389.06601 -2.8445339e-07 -1.2889952e-06 -1.2975416e-06 1.7331766e-06 -389.06601 0 59600 -389.06601 -389.06601 1.2606596e-08 3.2475264e-08 -6.9461044e-08 7.4805569e-08 -389.06601 0 59649 -389.06601 -389.06601 -9.6459529e-09 -9.216188e-09 -1.0834864e-08 -8.8868063e-09 -389.06601 0 Loop time of 1.0432 on 1 procs for 934 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 = -389.065815343 -389.06600718 -389.06600718 Force two-norm initial, final = 0.187478 2.13417e-11 Force max component initial, final = 0.134578 1.31575e-11 Final line search alpha, max atom move = 1 1.31575e-11 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89758 | 0.89758 | 0.89758 | 0.0 | 86.04 Neigh | 0.021573 | 0.021573 | 0.021573 | 0.0 | 2.07 Comm | 0.029702 | 0.029702 | 0.029702 | 0.0 | 2.85 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.10 Other | | 0.09307 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 41 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 : 59649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59649 -389.06666 -389.06666 4.9163775 29.026836 -21.742365 7.4646613 -389.06666 0 59700 -389.06666 -389.06666 -0.082984333 -0.52962563 0.53302776 -0.25235512 -389.06666 0 59800 -389.06666 -389.06666 0.026480605 0.040918873 -0.051285946 0.089808888 -389.06666 0 59806 -389.06666 -389.06666 0.053578077 0.083365339 0.057061098 0.020307794 -389.06666 0 Loop time of 0.152251 on 1 procs for 157 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 = -389.066661138 -389.066663256 -389.066663256 Force two-norm initial, final = 0.0450085 0.00013312 Force max component initial, final = 0.0352464 0.000101224 Final line search alpha, max atom move = 1 0.000101224 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13449 | 0.13449 | 0.13449 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042596 | 0.0042596 | 0.0042596 | 0.0 | 2.80 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.09 Other | | 0.01332 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 59806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59806 -389.05871 -389.05871 -60.715155 -46.163261 -43.29266 -92.689543 -389.05871 0 59900 -389.05884 -389.05884 -1.3586896 -3.0082075 1.0097447 -2.077606 -389.05884 0 60000 -389.05884 -389.05884 -0.91130347 -1.8433036 -0.15712229 -0.73348454 -389.05884 0 60100 -389.05884 -389.05884 -0.51135794 -1.2038584 -0.23501366 -0.095201766 -389.05884 0 60200 -389.05884 -389.05884 0.18483048 0.13110637 0.16945418 0.25393088 -389.05884 0 60300 -389.05884 -389.05884 0.010099658 -0.0055820463 0.060673149 -0.024792127 -389.05884 0 60317 -389.05884 -389.05884 -0.0093864145 -0.009176413 -0.0089515826 -0.010031248 -389.05884 0 Loop time of 0.562178 on 1 procs for 511 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 = -389.058705693 -389.058839323 -389.058839323 Force two-norm initial, final = 0.138695 2.33194e-05 Force max component initial, final = 0.112551 1.21806e-05 Final line search alpha, max atom move = 1 1.21806e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48467 | 0.48467 | 0.48467 | 0.0 | 86.21 Neigh | 0.01007 | 0.01007 | 0.01007 | 0.0 | 1.79 Comm | 0.016211 | 0.016211 | 0.016211 | 0.0 | 2.88 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.10 Other | | 0.05055 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 60317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60317 -389.04304 -389.04304 -127.16353 -121.26938 -66.093388 -194.12783 -389.04304 0 60400 -389.04363 -389.04363 2.8769135 8.4704452 0.40857267 -0.24827737 -389.04363 0 60500 -389.04365 -389.04365 2.1952566 2.4176929 -0.10732753 4.2754044 -389.04365 0 60600 -389.04365 -389.04365 2.4291507 0.19231329 2.0626545 5.0324842 -389.04365 0 60700 -389.04366 -389.04366 -1.206435 2.751856 -1.8551888 -4.5159722 -389.04366 0 60800 -389.04366 -389.04366 -0.024616577 -0.035996926 -0.021045231 -0.016807573 -389.04366 0 60900 -389.04366 -389.04366 -0.0081758037 0.008986199 -0.023376161 -0.01013745 -389.04366 0 61000 -389.04366 -389.04366 -0.0088368188 0.0016238568 -0.026952201 -0.0011821126 -389.04366 0 61089 -389.04366 -389.04366 9.9086343e-05 0.00014114362 -3.3617335e-05 0.00018973275 -389.04366 0 Loop time of 0.915742 on 1 procs for 772 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043038685 -389.043657977 -389.043657977 Force two-norm initial, final = 0.294258 4.40769e-07 Force max component initial, final = 0.235703 2.30362e-07 Final line search alpha, max atom move = 1 2.30362e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75619 | 0.75619 | 0.75619 | 0.0 | 82.58 Neigh | 0.04982 | 0.04982 | 0.04982 | 0.0 | 5.44 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 3.08 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.08052 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19391 ave 19391 max 19391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19391 Ave neighs/atom = 167.164 Neighbor list builds = 96 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 : 61089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61089 -389.02221 -389.02221 -196.31572 -195.8563 -91.711437 -301.37943 -389.02221 0 61100 -389.02336 -389.02336 9.4818547 -17.136308 41.011094 4.5707779 -389.02336 0 61200 -389.02381 -389.02381 7.1821647 19.936177 2.1058009 -0.49548369 -389.02381 0 61300 -389.02382 -389.02382 2.8708507 7.2330372 1.9843524 -0.60483765 -389.02382 0 61400 -389.02383 -389.02383 1.6504464 3.7117896 0.89940921 0.34014055 -389.02383 0 61500 -389.02383 -389.02383 0.94790263 1.8408505 -0.16661158 1.169469 -389.02383 0 61600 -389.02383 -389.02383 0.22349276 -0.18995748 0.4780386 0.38239717 -389.02383 0 61700 -389.02383 -389.02383 0.081097637 0.26648885 -0.10141387 0.078217931 -389.02383 0 61800 -389.02383 -389.02383 -0.033530639 -0.034117008 -0.032348839 -0.034126072 -389.02383 0 61900 -389.02383 -389.02383 2.8958262e-05 -0.00058519121 0.00035925042 0.00031281558 -389.02383 0 62000 -389.02383 -389.02383 4.0504837e-06 2.9311663e-06 5.8410304e-06 3.3792544e-06 -389.02383 0 62100 -389.02383 -389.02383 1.4692879e-07 1.1965703e-07 1.1963352e-07 2.0149581e-07 -389.02383 0 62126 -389.02383 -389.02383 1.2762529e-08 1.7745443e-08 1.7176534e-08 3.3656107e-09 -389.02383 0 Loop time of 1.1676 on 1 procs for 1037 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 = -389.022212285 -389.023831639 -389.023831639 Force two-norm initial, final = 0.458066 3.61739e-11 Force max component initial, final = 0.365847 2.15359e-11 Final line search alpha, max atom move = 1 2.15359e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98345 | 0.98345 | 0.98345 | 0.0 | 84.23 Neigh | 0.04518 | 0.04518 | 0.04518 | 0.0 | 3.87 Comm | 0.034624 | 0.034624 | 0.034624 | 0.0 | 2.97 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.10 Other | | 0.1029 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 90 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 : 62126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62126 -389.0006 -389.0006 -268.48805 -267.41239 -121.07295 -416.97881 -389.0006 0 62200 -389.00398 -389.00398 -3.3927927 -4.2816295 -5.3951262 -0.50162253 -389.00398 0 62300 -389.00404 -389.00404 -0.27653533 -0.23982613 -0.35019063 -0.23958923 -389.00404 0 62400 -389.00404 -389.00404 0.066383437 0.52071533 0.20057067 -0.52213569 -389.00404 0 62500 -389.00404 -389.00404 -0.19209428 -1.1218949 0.94604956 -0.40043748 -389.00404 0 62600 -389.00404 -389.00404 -0.045147111 -0.053494585 -0.040212299 -0.041734449 -389.00404 0 62700 -389.00404 -389.00404 -0.0059331113 -0.01114884 -0.00420578 -0.0024447144 -389.00404 0 62800 -389.00404 -389.00404 -2.0537677e-05 -4.5146382e-05 0.00021947003 -0.00023593668 -389.00404 0 62900 -389.00404 -389.00404 -2.7319709e-06 -1.8205064e-06 -3.3492475e-06 -3.0261589e-06 -389.00404 0 62911 -389.00404 -389.00404 1.4092248e-09 4.2112508e-09 3.9811548e-09 -3.964731e-09 -389.00404 0 Loop time of 0.902164 on 1 procs for 785 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 = -389.000596762 -389.004041823 -389.004041823 Force two-norm initial, final = 0.629803 3.00368e-11 Force max component initial, final = 0.505998 7.98903e-12 Final line search alpha, max atom move = 1 7.98903e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74934 | 0.74934 | 0.74934 | 0.0 | 83.06 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 4.81 Comm | 0.02838 | 0.02838 | 0.02838 | 0.0 | 3.15 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.08001 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 79 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 : 62911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62911 -388.98496 -388.98496 -339.25637 -327.49236 -152.64168 -537.63507 -388.98496 0 63000 -388.99123 -388.99123 21.037022 39.427691 3.6740851 20.009288 -388.99123 0 63100 -388.99143 -388.99143 0.23392484 0.052310236 0.86975794 -0.22029365 -388.99143 0 63200 -388.99143 -388.99143 2.2514206 1.8442026 2.9669666 1.9430926 -388.99143 0 63300 -388.99143 -388.99143 0.27526756 0.80285518 -0.62286082 0.6458083 -388.99143 0 63400 -388.99143 -388.99143 0.068003047 0.30562867 -0.30507372 0.20345419 -388.99143 0 63500 -388.99143 -388.99143 0.4445623 0.57814804 0.46174502 0.29379383 -388.99143 0 63600 -388.99143 -388.99143 0.067965036 0.10781784 0.055357088 0.040720181 -388.99143 0 63700 -388.99143 -388.99143 -0.028866951 -0.028857296 -0.027790144 -0.029953414 -388.99143 0 63800 -388.99143 -388.99143 0.00024869812 0.0046261459 -0.0032082169 -0.00067183469 -388.99143 0 63900 -388.99143 -388.99143 -6.8332982e-06 -8.1585506e-05 8.4423439e-05 -2.3337828e-05 -388.99143 0 64000 -388.99143 -388.99143 2.809852e-06 -0.00018768015 0.00015030103 4.5808675e-05 -388.99143 0 64037 -388.99143 -388.99143 5.8217709e-09 8.0112389e-09 -2.7849571e-08 3.7303645e-08 -388.99143 0 Loop time of 1.2797 on 1 procs for 1126 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 = -388.984961388 -388.991431337 -388.991431337 Force two-norm initial, final = 0.800579 6.25234e-10 Force max component initial, final = 0.652065 1.42831e-10 Final line search alpha, max atom move = 1 1.42831e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0724 | 1.0724 | 1.0724 | 0.0 | 83.80 Neigh | 0.055251 | 0.055251 | 0.055251 | 0.0 | 4.32 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 2.96 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.09 Other | | 0.1128 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 118 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 : 64037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64037 -388.98486 -388.98486 -403.69893 -367.89628 -184.85995 -658.34056 -388.98486 0 64100 -388.99517 -388.99517 -0.16312759 -46.722065 -7.0408944 53.273577 -388.99517 0 64200 -388.99561 -388.99561 -5.4220548 -1.8627764 -4.2440564 -10.159332 -388.99561 0 64300 -388.99565 -388.99565 3.3025431 2.1983466 4.436638 3.2726448 -388.99565 0 64400 -388.99565 -388.99565 -0.16632069 -0.08909063 -0.21186669 -0.19800476 -388.99565 0 64500 -388.99565 -388.99565 0.11113168 0.11698162 0.17399066 0.042422765 -388.99565 0 64600 -388.99565 -388.99565 -0.034500841 -0.057341685 0.049436191 -0.095597029 -388.99565 0 64637 -388.99565 -388.99565 0.00058425703 -0.00041647968 -2.9622929e-05 0.0021988737 -388.99565 0 Loop time of 0.712335 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984856698 -388.995652529 -388.995652529 Force two-norm initial, final = 0.960801 1.00942e-05 Force max component initial, final = 0.797849 2.66488e-06 Final line search alpha, max atom move = 1 2.66488e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54666 | 0.54666 | 0.54666 | 0.0 | 76.74 Neigh | 0.084616 | 0.084616 | 0.084616 | 0.0 | 11.88 Comm | 0.023717 | 0.023717 | 0.023717 | 0.0 | 3.33 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.05663 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 174 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64637 -389.01151 -389.01151 -452.39429 -379.2819 -213.60383 -764.29713 -389.01151 0 64700 -389.02521 -389.02521 159.72092 212.82082 129.94542 136.39653 -389.02521 0 64800 -389.02662 -389.02662 17.01113 51.824761 -3.6425683 2.8511985 -389.02662 0 64900 -389.02668 -389.02668 8.6949884 10.193747 4.6354431 11.255775 -389.02668 0 65000 -389.02668 -389.02668 0.049324606 -0.013590836 1.5278769 -1.3663122 -389.02668 0 65065 -389.02668 -389.02668 0.00093222638 0.0060070383 0.0097830517 -0.012993411 -389.02668 0 Loop time of 0.501527 on 1 procs for 428 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 = -389.011511074 -389.026683285 -389.026683285 Force two-norm initial, final = 1.09001 4.88094e-05 Force max component initial, final = 0.925308 1.57317e-05 Final line search alpha, max atom move = 1 1.57317e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40316 | 0.40316 | 0.40316 | 0.0 | 80.39 Neigh | 0.041022 | 0.041022 | 0.041022 | 0.0 | 8.18 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 3.12 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.09 Other | | 0.04116 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 65065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65065 -389.0723 -389.0723 -469.63042 -352.72202 -229.89093 -826.27832 -389.0723 0 65100 -389.08655 -389.08655 172.22171 41.142304 308.68862 166.83421 -389.08655 0 65200 -389.08905 -389.08905 -10.344438 -32.909306 -11.592151 13.468144 -389.08905 0 65300 -389.08909 -389.08909 -1.5996626 -1.6098947 -1.0352819 -2.1538113 -389.08909 0 65400 -389.08909 -389.08909 -0.32551462 -0.55258532 0.0062897208 -0.43024827 -389.08909 0 65500 -389.08909 -389.08909 -0.08716159 -0.29530723 0.15581111 -0.12198865 -389.08909 0 65600 -389.08909 -389.08909 -0.0054690673 -0.0060299315 -0.0037447215 -0.0066325488 -389.08909 0 65700 -389.08909 -389.08909 -0.00072619984 -0.00070150317 -0.00092607285 -0.00055102351 -389.08909 0 65800 -389.08909 -389.08909 -0.00063918024 -0.0006741026 -0.00061172574 -0.00063171237 -389.08909 0 65900 -389.08909 -389.08909 -2.4849438e-08 1.405528e-07 3.827096e-07 -5.9781072e-07 -389.08909 0 65976 -389.08909 -389.08909 -1.3882171e-08 -2.166446e-08 1.1648822e-08 -3.1630876e-08 -389.08909 0 Loop time of 1.02778 on 1 procs for 911 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 = -389.072301995 -389.089092143 -389.089092143 Force two-norm initial, final = 1.15115 4.89364e-11 Force max component initial, final = 0.999125 3.82527e-11 Final line search alpha, max atom move = 1 3.82527e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86801 | 0.86801 | 0.86801 | 0.0 | 84.45 Neigh | 0.037816 | 0.037816 | 0.037816 | 0.0 | 3.68 Comm | 0.030104 | 0.030104 | 0.030104 | 0.0 | 2.93 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.10 Other | | 0.09068 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 74 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 : 65976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65976 -389.16311 -389.16311 -447.15035 -293.46753 -226.17933 -821.80417 -389.16311 0 66000 -389.17443 -389.17443 -44.298633 17.893052 -99.586301 -51.20265 -389.17443 0 66100 -389.17757 -389.17757 6.4307579 9.805428 3.526636 5.9602095 -389.17757 0 66200 -389.17775 -389.17775 -1.2046241 -0.68516919 -2.8853783 -0.043324786 -389.17775 0 66300 -389.17775 -389.17775 -2.2984036 0.012740577 -3.7498032 -3.1581481 -389.17775 0 66400 -389.17776 -389.17776 0.99009811 1.3590753 0.52609067 1.0851284 -389.17776 0 66500 -389.17776 -389.17776 0.2027996 0.32436824 0.21595038 0.06808017 -389.17776 0 66600 -389.17776 -389.17776 0.28341376 0.091598059 0.33489134 0.42375189 -389.17776 0 66700 -389.17776 -389.17776 -0.014745818 -0.013425432 -0.015608727 -0.015203295 -389.17776 0 66800 -389.17776 -389.17776 -0.032663653 -0.051773788 -0.020016213 -0.026200958 -389.17776 0 66900 -389.17776 -389.17776 -0.0061179069 -0.0073753728 -0.005837277 -0.0051410708 -389.17776 0 67000 -389.17776 -389.17776 -0.0051557996 -0.0043289499 -0.0047852113 -0.0063532376 -389.17776 0 67075 -389.17776 -389.17776 0.00017189835 2.5484867e-05 -0.0002947765 0.00078498667 -389.17776 0 Loop time of 1.19481 on 1 procs for 1099 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163113621 -389.177756229 -389.177756229 Force two-norm initial, final = 1.12059 1.01844e-06 Force max component initial, final = 0.9925 9.48219e-07 Final line search alpha, max atom move = 1 9.48219e-07 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 84.41 Neigh | 0.046119 | 0.046119 | 0.046119 | 0.0 | 3.86 Comm | 0.034803 | 0.034803 | 0.034803 | 0.0 | 2.91 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.10 Other | | 0.1039 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 96 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 : 67075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67075 -389.2699 -389.2699 -395.10378 -223.50622 -203.88305 -757.92207 -389.2699 0 67100 -389.27851 -389.27851 17.768167 63.326593 179.79793 -189.82002 -389.27851 0 67200 -389.28061 -389.28061 4.9422915 6.9958147 3.5154701 4.3155896 -389.28061 0 67300 -389.28063 -389.28063 2.65194 6.1025036 2.1509243 -0.29760788 -389.28063 0 67400 -389.28063 -389.28063 0.40783173 -0.27752651 0.59521953 0.90580215 -389.28063 0 67500 -389.28063 -389.28063 -0.068080283 -0.16196993 -0.088075431 0.04580451 -389.28063 0 67600 -389.28063 -389.28063 -0.035983509 0.027430698 -0.057775077 -0.07760615 -389.28063 0 67700 -389.28063 -389.28063 0.012081682 0.038541643 0.015066972 -0.01736357 -389.28063 0 67786 -389.28063 -389.28063 0.0010710049 0.0010895461 0.0010653847 0.001058084 -389.28063 0 Loop time of 0.816771 on 1 procs for 711 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269895091 -389.280630575 -389.280630575 Force two-norm initial, final = 1.01516 2.49031e-06 Force max component initial, final = 0.914396 1.31309e-06 Final line search alpha, max atom move = 1 1.31309e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66517 | 0.66517 | 0.66517 | 0.0 | 81.44 Neigh | 0.056653 | 0.056653 | 0.056653 | 0.0 | 6.94 Comm | 0.024972 | 0.024972 | 0.024972 | 0.0 | 3.06 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.06907 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67786 -389.37738 -389.37738 -331.16117 -164.86786 -170.20896 -658.40668 -389.37738 0 67800 -389.3824 -389.3824 -32.688763 1.104284 18.849659 -118.02023 -389.3824 0 67900 -389.38433 -389.38433 -1.1250123 -4.4351462 0.14271162 0.91739756 -389.38433 0 68000 -389.3844 -389.3844 -0.95088729 -1.1789493 -0.56407399 -1.1096386 -389.3844 0 68100 -389.3844 -389.3844 0.0010533503 0.02871902 -0.17517858 0.14961961 -389.3844 0 68200 -389.3844 -389.3844 -0.0075560282 -0.0039648074 -0.022943174 0.0042398971 -389.3844 0 68300 -389.3844 -389.3844 3.1795358e-05 1.1252634e-06 3.0130338e-05 6.4130472e-05 -389.3844 0 68400 -389.3844 -389.3844 1.9232808e-05 1.0967453e-05 2.2772201e-05 2.395877e-05 -389.3844 0 68476 -389.3844 -389.3844 1.2989273e-08 -2.7150726e-08 -1.1652142e-07 1.8263996e-07 -389.3844 0 Loop time of 0.82974 on 1 procs for 690 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 = -389.377384281 -389.384399165 -389.384399165 Force two-norm initial, final = 0.870163 6.38421e-10 Force max component initial, final = 0.793699 2.20221e-10 Final line search alpha, max atom move = 1 2.20221e-10 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67834 | 0.67834 | 0.67834 | 0.0 | 81.75 Neigh | 0.052799 | 0.052799 | 0.052799 | 0.0 | 6.36 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 3.08 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.09 Other | | 0.07212 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 68476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68476 -389.47386 -389.47386 -268.67071 -129.54384 -131.90761 -544.56067 -389.47386 0 68500 -389.47735 -389.47735 -179.97094 -154.19213 -157.33745 -228.38324 -389.47735 0 68600 -389.47805 -389.47805 -2.8782707 -2.0557257 -4.0599728 -2.5191138 -389.47805 0 68700 -389.47805 -389.47805 -0.038099044 0.23566332 -0.16164891 -0.18831154 -389.47805 0 68800 -389.47805 -389.47805 -0.0038472375 0.031421722 -0.039244954 -0.0037184805 -389.47805 0 68900 -389.47805 -389.47805 0.00013009701 -0.00019328482 0.00043651306 0.0001470628 -389.47805 0 69000 -389.47805 -389.47805 -4.6773664e-08 6.3440818e-08 -3.8046864e-07 1.7670683e-07 -389.47805 0 69100 -389.47805 -389.47805 2.6082306e-09 1.9424686e-08 -2.1026449e-08 9.4264551e-09 -389.47805 0 69200 -389.47805 -389.47805 1.638247e-09 2.3229599e-09 4.964601e-10 2.095321e-09 -389.47805 0 69225 -389.47805 -389.47805 -4.9813861e-09 -6.2534313e-09 -1.0980125e-08 2.2893986e-09 -389.47805 0 Loop time of 0.863672 on 1 procs for 749 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 = -389.473859606 -389.478052504 -389.478052504 Force two-norm initial, final = 0.713944 1.60329e-11 Force max component initial, final = 0.656074 1.32227e-11 Final line search alpha, max atom move = 1 1.32227e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71878 | 0.71878 | 0.71878 | 0.0 | 83.22 Neigh | 0.039958 | 0.039958 | 0.039958 | 0.0 | 4.63 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 3.08 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07721 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 69225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69225 -389.55182 -389.55182 -211.75534 -116.65294 -93.058089 -425.555 -389.55182 0 69300 -389.55404 -389.55404 -1.795617 -6.6751943 1.9085277 -0.62018452 -389.55404 0 69400 -389.55408 -389.55408 -0.18886014 1.0699227 -0.70892993 -0.92757319 -389.55408 0 69500 -389.55408 -389.55408 0.62232233 -0.37175942 1.1413197 1.0974067 -389.55408 0 69600 -389.55408 -389.55408 0.45274122 0.42666098 0.31744245 0.61412024 -389.55408 0 69666 -389.55408 -389.55408 0.0045213059 0.0055806204 0.0026388602 0.0053444372 -389.55408 0 Loop time of 0.536838 on 1 procs for 441 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.551821917 -389.554076657 -389.554076657 Force two-norm initial, final = 0.558227 1.40774e-05 Force max component initial, final = 0.512481 6.71777e-06 Final line search alpha, max atom move = 1 6.71777e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43111 | 0.43111 | 0.43111 | 0.0 | 80.31 Neigh | 0.04205 | 0.04205 | 0.04205 | 0.0 | 7.83 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 3.15 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.04622 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 69666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69666 -389.60713 -389.60713 -151.24411 -101.66191 -54.854842 -297.21559 -389.60713 0 69700 -389.60806 -389.60806 -27.246247 -20.840853 -31.947927 -28.949961 -389.60806 0 69800 -389.60813 -389.60813 3.1931939 2.5562681 3.9727205 3.0505931 -389.60813 0 69900 -389.60813 -389.60813 -0.1385053 -0.16651606 -0.066158987 -0.18284085 -389.60813 0 70000 -389.60813 -389.60813 0.023454393 0.012956198 0.034422577 0.022984403 -389.60813 0 70100 -389.60813 -389.60813 7.3192791e-08 5.4536157e-08 -1.1760876e-06 1.3411299e-06 -389.60813 0 70136 -389.60813 -389.60813 6.7132855e-07 7.1015589e-07 5.2844604e-07 7.7538373e-07 -389.60813 0 Loop time of 0.510405 on 1 procs for 470 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 = -389.607132836 -389.608125919 -389.608125919 Force two-norm initial, final = 0.393555 1.42962e-09 Force max component initial, final = 0.357817 9.33577e-10 Final line search alpha, max atom move = 1 9.33577e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41717 | 0.41717 | 0.41717 | 0.0 | 81.73 Neigh | 0.034386 | 0.034386 | 0.034386 | 0.0 | 6.74 Comm | 0.015701 | 0.015701 | 0.015701 | 0.0 | 3.08 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.09 Other | | 0.0426 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19567 ave 19567 max 19567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19567 Ave neighs/atom = 168.681 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 : 70136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70136 -389.63828 -389.63828 -86.277045 -72.416904 -19.168744 -167.24549 -389.63828 0 70200 -389.63856 -389.63856 -0.63434181 0.49293296 -1.7265933 -0.66936512 -389.63856 0 70300 -389.63857 -389.63857 -1.1216869 -2.2109917 -0.69757867 -0.45649047 -389.63857 0 70400 -389.63857 -389.63857 -0.48482549 -0.76759982 -0.42274472 -0.26413192 -389.63857 0 70500 -389.63857 -389.63857 -0.083612006 -0.093263993 -0.12811525 -0.029456772 -389.63857 0 70600 -389.63857 -389.63857 -0.063345767 -0.017121772 -0.11761608 -0.055299452 -389.63857 0 70700 -389.63857 -389.63857 -0.00069958944 -0.00046201028 -0.00085823095 -0.00077852708 -389.63857 0 70772 -389.63857 -389.63857 -0.00043632502 -0.00015732095 -0.00097589288 -0.00017576123 -389.63857 0 Loop time of 0.724404 on 1 procs for 636 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.638276183 -389.638567235 -389.638567235 Force two-norm initial, final = 0.22548 1.53965e-06 Force max component initial, final = 0.201305 1.17443e-06 Final line search alpha, max atom move = 1 1.17443e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62306 | 0.62306 | 0.62306 | 0.0 | 86.01 Neigh | 0.012826 | 0.012826 | 0.012826 | 0.0 | 1.77 Comm | 0.021098 | 0.021098 | 0.021098 | 0.0 | 2.91 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.09 Other | | 0.06661 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 70772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70772 -389.64625 -389.64625 -22.724287 -36.357373 11.924643 -43.74013 -389.64625 0 70800 -389.64627 -389.64627 -1.1659864 -0.65405554 -1.7176014 -1.1263024 -389.64627 0 70900 -389.64627 -389.64627 -0.028305401 -0.028836845 -0.021090212 -0.034989144 -389.64627 0 71000 -389.64627 -389.64627 -0.0013041734 -0.038005903 0.038855232 -0.0047618495 -389.64627 0 71100 -389.64627 -389.64627 0.00036201651 0.00032208929 0.0003509522 0.00041300802 -389.64627 0 71200 -389.64627 -389.64627 7.7322242e-09 2.3795226e-07 -1.0001609e-07 -1.147395e-07 -389.64627 0 71233 -389.64627 -389.64627 -3.9035413e-08 -7.3727533e-08 -1.5511345e-08 -2.7867363e-08 -389.64627 0 Loop time of 0.488291 on 1 procs for 461 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646251222 -389.646270688 -389.646270688 Force two-norm initial, final = 0.0708786 9.83674e-11 Force max component initial, final = 0.052642 8.87326e-11 Final line search alpha, max atom move = 1 8.87326e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4254 | 0.4254 | 0.4254 | 0.0 | 87.12 Neigh | 0.0044973 | 0.0044973 | 0.0044973 | 0.0 | 0.92 Comm | 0.014191 | 0.014191 | 0.014191 | 0.0 | 2.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.10 Other | | 0.04362 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 71233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71233 -389.63594 -389.63594 29.729013 12.427038 19.366552 57.393449 -389.63594 0 71300 -389.63597 -389.63597 -0.069155202 -1.1868997 0.49767498 0.48175914 -389.63597 0 71400 -389.63597 -389.63597 -0.24131724 -0.34281858 -0.31021973 -0.070913399 -389.63597 0 71500 -389.63597 -389.63597 0.00050140786 -0.011638437 -0.032073433 0.045216094 -389.63597 0 71600 -389.63597 -389.63597 -0.00028757318 0.01583867 0.016853803 -0.033555192 -389.63597 0 71700 -389.63597 -389.63597 -5.749743e-05 -5.5269035e-05 -5.7852008e-05 -5.9371246e-05 -389.63597 0 71800 -389.63597 -389.63597 3.8128205e-09 3.676108e-09 6.9125892e-09 8.497643e-10 -389.63597 0 71821 -389.63597 -389.63597 -1.0595343e-08 -8.5935638e-09 -5.4703444e-09 -1.7722119e-08 -389.63597 0 Loop time of 0.642842 on 1 procs for 588 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.635941169 -389.635973545 -389.635973545 Force two-norm initial, final = 0.0759994 2.84306e-11 Force max component initial, final = 0.0690719 2.13278e-11 Final line search alpha, max atom move = 1 2.13278e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55435 | 0.55435 | 0.55435 | 0.0 | 86.23 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 2.05 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 2.84 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.10 Other | | 0.05632 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 71821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71821 -389.6222 -389.6222 38.125882 3.7340719 36.616148 74.027426 -389.6222 0 71900 -389.62225 -389.62225 -1.5799651 -2.6585501 0.063323904 -2.1446692 -389.62225 0 72000 -389.62225 -389.62225 -0.74078147 -0.36961892 -1.2228939 -0.62983161 -389.62225 0 72100 -389.62225 -389.62225 -1.2649612 -1.1605136 -0.6364752 -1.9978947 -389.62225 0 72200 -389.62226 -389.62226 -0.15484753 -0.43360276 -0.092215377 0.061275546 -389.62226 0 72300 -389.62226 -389.62226 -0.21859871 -0.25807558 0.14609503 -0.54381557 -389.62226 0 72400 -389.62226 -389.62226 -0.092652103 -0.095370155 -0.11860525 -0.063980903 -389.62226 0 72500 -389.62226 -389.62226 -0.030145347 -0.049816029 0.047690623 -0.088310636 -389.62226 0 72600 -389.62226 -389.62226 -2.0277246e-05 2.7360418e-05 -4.2626945e-05 -4.556521e-05 -389.62226 0 72700 -389.62226 -389.62226 3.0371398e-06 -2.2475065e-06 4.5556328e-06 6.8032932e-06 -389.62226 0 72800 -389.62226 -389.62226 3.2852816e-09 -6.241183e-09 1.4160518e-08 1.9365096e-09 -389.62226 0 72816 -389.62226 -389.62226 3.414687e-08 2.2769627e-08 4.7144827e-08 3.2526156e-08 -389.62226 0 Loop time of 1.13309 on 1 procs for 995 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622197772 -389.6222554 -389.6222554 Force two-norm initial, final = 0.101668 7.51267e-11 Force max component initial, final = 0.089094 5.67422e-11 Final line search alpha, max atom move = 1 5.67422e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98559 | 0.98559 | 0.98559 | 0.0 | 86.98 Neigh | 0.010083 | 0.010083 | 0.010083 | 0.0 | 0.89 Comm | 0.032212 | 0.032212 | 0.032212 | 0.0 | 2.84 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.10 Other | | 0.1039 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 18 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 : 72816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72816 -389.59325 -389.59325 87.750199 38.523901 53.745515 170.98118 -389.59325 0 72900 -389.59352 -389.59352 -0.41649568 0.76388657 -6.149857 4.1364834 -389.59352 0 73000 -389.59353 -389.59353 -0.82242821 -0.1393556 -0.85272787 -1.4752012 -389.59353 0 73100 -389.59353 -389.59353 -0.0079593361 0.25931833 -0.11445116 -0.16874517 -389.59353 0 73200 -389.59353 -389.59353 0.0022274582 0.0059767696 0.0046055403 -0.0038999353 -389.59353 0 73300 -389.59353 -389.59353 0.016907756 0.014552583 0.031239283 0.0049314016 -389.59353 0 73378 -389.59353 -389.59353 0.0001249747 -0.0011012906 0.00098919717 0.0004870175 -389.59353 0 Loop time of 0.674741 on 1 procs for 562 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 = -389.593246085 -389.593528383 -389.593528383 Force two-norm initial, final = 0.224973 2.25802e-06 Force max component initial, final = 0.205791 1.32569e-06 Final line search alpha, max atom move = 1 1.32569e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.564 | 0.564 | 0.564 | 0.0 | 83.59 Neigh | 0.030429 | 0.030429 | 0.030429 | 0.0 | 4.51 Comm | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.94 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.0597 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 73378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73378 -389.55455 -389.55455 126.97811 67.574479 63.105391 250.25447 -389.55455 0 73400 -389.55503 -389.55503 27.99745 25.624322 30.165981 28.202047 -389.55503 0 73500 -389.55513 -389.55513 -1.1798558 2.3996644 -5.2103464 -0.72888539 -389.55513 0 73600 -389.55514 -389.55514 -0.036677423 -0.19972993 0.11597021 -0.026272552 -389.55514 0 73700 -389.55514 -389.55514 -0.080651056 -0.053129136 -0.026195957 -0.16262808 -389.55514 0 73759 -389.55514 -389.55514 0.016826257 0.015907538 0.032829841 0.0017413912 -389.55514 0 Loop time of 0.456629 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 = -389.554549835 -389.555135524 -389.555135524 Force two-norm initial, final = 0.326724 5.22088e-05 Force max component initial, final = 0.301238 3.95283e-05 Final line search alpha, max atom move = 1 3.95283e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37215 | 0.37215 | 0.37215 | 0.0 | 81.50 Neigh | 0.031026 | 0.031026 | 0.031026 | 0.0 | 6.79 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 3.07 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.09 Other | | 0.03895 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 73759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73759 -389.51169 -389.51169 153.3025 87.273527 64.313022 308.32096 -389.51169 0 73800 -389.51248 -389.51248 -0.78470287 -5.3785326 7.2272753 -4.2028513 -389.51248 0 73900 -389.51256 -389.51256 0.88189077 2.066227 0.52433941 0.055105881 -389.51256 0 74000 -389.51256 -389.51256 0.9098706 0.4084529 1.3201786 1.0009803 -389.51256 0 74100 -389.51256 -389.51256 0.9038437 1.106756 1.3528806 0.25189453 -389.51256 0 74200 -389.51256 -389.51256 0.26975434 0.30980436 0.23899495 0.26046372 -389.51256 0 74300 -389.51256 -389.51256 0.010119462 0.018511961 0.013581936 -0.0017355107 -389.51256 0 74400 -389.51256 -389.51256 0.03362658 0.02864571 0.034751202 0.037482829 -389.51256 0 74500 -389.51256 -389.51256 -8.9330056e-05 3.3051795e-05 0.00045497696 -0.00075601892 -389.51256 0 74600 -389.51256 -389.51256 2.2121486e-06 2.0301693e-06 2.5453296e-06 2.060947e-06 -389.51256 0 74618 -389.51256 -389.51256 8.4246482e-09 1.3995865e-08 9.9315709e-09 1.3465088e-09 -389.51256 0 Loop time of 0.956995 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 = -389.511692177 -389.512561063 -389.512561063 Force two-norm initial, final = 0.399518 2.32199e-10 Force max component initial, final = 0.3712 6.01987e-11 Final line search alpha, max atom move = 1 6.01987e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82326 | 0.82326 | 0.82326 | 0.0 | 86.03 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 1.91 Comm | 0.027614 | 0.027614 | 0.027614 | 0.0 | 2.89 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.10 Other | | 0.08668 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 34 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 : 74618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74618 -389.46971 -389.46971 165.04481 94.812238 58.652986 341.6692 -389.46971 0 74700 -389.47072 -389.47072 13.950152 15.833665 15.608626 10.408166 -389.47072 0 74800 -389.47075 -389.47075 1.4103845 1.5085663 2.3256043 0.39698289 -389.47075 0 74900 -389.47075 -389.47075 0.029099984 -0.024326951 0.051196294 0.060430609 -389.47075 0 75000 -389.47075 -389.47075 -0.13871345 0.0067708131 -0.29620644 -0.12670472 -389.47075 0 75100 -389.47075 -389.47075 -1.9345248e-05 -0.00038012411 0.0013390883 -0.001017 -389.47075 0 75200 -389.47075 -389.47075 -5.3271011e-05 -4.3234119e-05 -4.3283827e-05 -7.3295087e-05 -389.47075 0 75283 -389.47075 -389.47075 1.2736454e-06 8.9145974e-07 7.186127e-07 2.2108639e-06 -389.47075 0 Loop time of 0.755021 on 1 procs for 665 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469713804 -389.470753444 -389.470753444 Force two-norm initial, final = 0.438579 1.02625e-08 Force max component initial, final = 0.41144 2.66197e-09 Final line search alpha, max atom move = 1 2.66197e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6311 | 0.6311 | 0.6311 | 0.0 | 83.59 Neigh | 0.035647 | 0.035647 | 0.035647 | 0.0 | 4.72 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 2.92 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06527 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 75283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75283 -389.43258 -389.43258 163.15336 89.645797 49.505373 350.30892 -389.43258 0 75300 -389.43332 -389.43332 16.632648 29.533291 -3.9977816 24.362434 -389.43332 0 75400 -389.4336 -389.4336 -7.1430537 -8.7859955 -1.1135097 -11.529656 -389.4336 0 75500 -389.43362 -389.43362 -0.9569937 -0.9430189 -0.5757385 -1.3522237 -389.43362 0 75600 -389.43362 -389.43362 -2.0419936 -3.1530734 -1.1785974 -1.7943101 -389.43362 0 75700 -389.43363 -389.43363 -1.1773523 -1.689226 -0.6894424 -1.1533885 -389.43363 0 75800 -389.43363 -389.43363 0.095187524 0.12187595 0.081094411 0.082592207 -389.43363 0 75900 -389.43363 -389.43363 2.1446317e-05 0.00026212606 6.0056129e-05 -0.00025784324 -389.43363 0 76000 -389.43363 -389.43363 1.9570402e-07 4.6258757e-06 -8.3965735e-06 4.3578098e-06 -389.43363 0 76100 -389.43363 -389.43363 2.4138977e-08 3.7712507e-08 1.3752825e-08 2.0951599e-08 -389.43363 0 76198 -389.43363 -389.43363 4.9606189e-11 -1.753917e-09 2.444468e-10 1.6582888e-09 -389.43363 0 Loop time of 1.03666 on 1 procs for 915 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432580954 -389.433628194 -389.433628194 Force two-norm initial, final = 0.444562 4.78034e-12 Force max component initial, final = 0.421949 2.11308e-12 Final line search alpha, max atom move = 1 2.11308e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8826 | 0.8826 | 0.8826 | 0.0 | 85.14 Neigh | 0.030809 | 0.030809 | 0.030809 | 0.0 | 2.97 Comm | 0.030086 | 0.030086 | 0.030086 | 0.0 | 2.90 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.09 Other | | 0.092 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 76198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76198 -389.40293 -389.40293 150.23709 73.522572 40.260262 336.92844 -389.40293 0 76200 -389.40301 -389.40301 -14.774669 -8.455786 -11.415577 -24.452643 -389.40301 0 76300 -389.40383 -389.40383 7.3784832 10.789039 0.36508691 10.981324 -389.40383 0 76400 -389.40384 -389.40384 -0.28047727 0.22280508 -0.18304314 -0.88119374 -389.40384 0 76500 -389.40384 -389.40384 -0.64852257 -0.55794494 -0.65470822 -0.73291454 -389.40384 0 76600 -389.40384 -389.40384 -0.0031382358 0.024307798 -0.029916961 -0.0038055445 -389.40384 0 76700 -389.40384 -389.40384 -0.00069433597 -0.0010004629 -0.00074137141 -0.0003411736 -389.40384 0 76800 -389.40384 -389.40384 0.001150426 0.0013453348 0.0011186763 0.0009872669 -389.40384 0 76900 -389.40384 -389.40384 -5.4487012e-06 -6.4340957e-06 -6.2924964e-06 -3.6195114e-06 -389.40384 0 77000 -389.40384 -389.40384 -2.0973545e-08 -8.9634584e-08 -4.1324859e-09 3.0846436e-08 -389.40384 0 77065 -389.40384 -389.40384 5.0283368e-09 -1.7691734e-08 -6.3380894e-10 3.3410554e-08 -389.40384 0 Loop time of 0.986036 on 1 procs for 867 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402932792 -389.403835435 -389.403835435 Force two-norm initial, final = 0.422048 4.95012e-11 Force max component initial, final = 0.405937 4.02471e-11 Final line search alpha, max atom move = 1 4.02471e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83464 | 0.83464 | 0.83464 | 0.0 | 84.65 Neigh | 0.034647 | 0.034647 | 0.034647 | 0.0 | 3.51 Comm | 0.028498 | 0.028498 | 0.028498 | 0.0 | 2.89 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.08708 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 77065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77065 -389.38218 -389.38218 130.47815 50.700732 34.000396 306.73332 -389.38218 0 77100 -389.38271 -389.38271 -42.613128 -38.755875 -50.947207 -38.136302 -389.38271 0 77200 -389.38285 -389.38285 -0.39909127 -0.42376285 -0.50839873 -0.26511222 -389.38285 0 77300 -389.38285 -389.38285 -0.70364575 -0.63571126 -1.164567 -0.31065895 -389.38285 0 77400 -389.38285 -389.38285 -0.20213263 -0.5898123 0.075097465 -0.091683051 -389.38285 0 77500 -389.38285 -389.38285 0.010304013 -0.026964487 0.023873166 0.034003359 -389.38285 0 77600 -389.38285 -389.38285 -0.00030462802 0.0067129187 -0.0022659715 -0.0053608312 -389.38285 0 77700 -389.38285 -389.38285 -0.00015170956 0.00010577908 0.0033771358 -0.0039380436 -389.38285 0 77800 -389.38285 -389.38285 -0.0020844166 -0.0021343268 -0.0021181615 -0.0020007616 -389.38285 0 77809 -389.38285 -389.38285 4.1109187e-06 -5.9468128e-05 -1.8932639e-05 9.0733523e-05 -389.38285 0 Loop time of 0.816079 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 = -389.382179525 -389.382851087 -389.382851087 Force two-norm initial, final = 0.379349 5.46859e-07 Force max component initial, final = 0.369648 1.09327e-07 Final line search alpha, max atom move = 1 1.09327e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69313 | 0.69313 | 0.69313 | 0.0 | 84.93 Neigh | 0.026639 | 0.026639 | 0.026639 | 0.0 | 3.26 Comm | 0.023641 | 0.023641 | 0.023641 | 0.0 | 2.90 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.09 Other | | 0.07176 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 77809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77809 -389.37073 -389.37073 105.52122 23.049635 30.451717 263.06231 -389.37073 0 77900 -389.37115 -389.37115 5.60247 1.5599789 11.703462 3.5439694 -389.37115 0 78000 -389.37115 -389.37115 -0.3476516 -0.22009468 -0.31228351 -0.51057661 -389.37115 0 78100 -389.37115 -389.37115 -1.1361471 -0.70566758 -1.451185 -1.2515887 -389.37115 0 78200 -389.37115 -389.37115 -0.33593215 -0.31966508 -0.29648389 -0.39164749 -389.37115 0 78300 -389.37115 -389.37115 -0.002532727 0.00016478403 -0.0032517787 -0.0045111863 -389.37115 0 78400 -389.37115 -389.37115 -8.7705889e-05 -4.17838e-05 -0.00012250255 -9.8831318e-05 -389.37115 0 78500 -389.37115 -389.37115 -2.0969794e-05 -5.1993794e-05 -8.8754492e-06 -2.0401393e-06 -389.37115 0 78600 -389.37115 -389.37115 -4.3832747e-07 -4.2637363e-07 -4.6755536e-07 -4.210534e-07 -389.37115 0 78700 -389.37115 -389.37115 -3.8393923e-09 4.525298e-09 -1.3701605e-08 -2.3418705e-09 -389.37115 0 78749 -389.37115 -389.37115 -4.5508531e-09 -2.4745102e-09 -1.127974e-09 -1.0050075e-08 -389.37115 0 Loop time of 1.06999 on 1 procs for 940 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 = -389.370725431 -389.37115438 -389.37115438 Force two-norm initial, final = 0.321891 1.26718e-11 Force max component initial, final = 0.317089 1.21123e-11 Final line search alpha, max atom move = 1 1.21123e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91708 | 0.91708 | 0.91708 | 0.0 | 85.71 Neigh | 0.02593 | 0.02593 | 0.02593 | 0.0 | 2.42 Comm | 0.030347 | 0.030347 | 0.030347 | 0.0 | 2.84 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.10 Other | | 0.09539 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 78749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78749 -389.36818 -389.36818 77.404761 -6.9055597 28.516023 210.60382 -389.36818 0 78800 -389.36838 -389.36838 -37.643135 -56.250475 -22.910638 -33.768292 -389.36838 0 78900 -389.36842 -389.36842 1.0485804 0.54302148 0.98336476 1.6193549 -389.36842 0 79000 -389.36842 -389.36842 -0.24896054 -0.84209994 0.26938739 -0.17416909 -389.36842 0 79100 -389.36842 -389.36842 -0.10923432 -0.16650707 -0.05777931 -0.10341659 -389.36842 0 79200 -389.36842 -389.36842 -2.2180321e-05 -5.6927167e-05 -1.0660431e-05 1.0466344e-06 -389.36842 0 79300 -389.36842 -389.36842 -3.2559163e-07 5.255311e-07 3.2513659e-07 -1.8274426e-06 -389.36842 0 79382 -389.36842 -389.36842 3.3818692e-08 4.5976402e-09 -2.3315869e-09 9.9190021e-08 -389.36842 0 Loop time of 0.710565 on 1 procs for 633 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 = -389.368177062 -389.368420828 -389.368420828 Force two-norm initial, final = 0.257631 1.24526e-10 Force max component initial, final = 0.253901 1.19567e-10 Final line search alpha, max atom move = 1 1.19567e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5983 | 0.5983 | 0.5983 | 0.0 | 84.20 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 4.16 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.93 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.09 Other | | 0.06114 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 79382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79382 -389.37353 -389.37353 48.328048 -36.12409 26.677517 154.43072 -389.37353 0 79400 -389.37363 -389.37363 -1.7279061 1.1813209 -1.7569936 -4.6080457 -389.37363 0 79500 -389.37368 -389.37368 0.98922376 -0.73969811 2.4573003 1.2500691 -389.37368 0 79600 -389.37368 -389.37368 1.025714 1.9472277 1.6653326 -0.53541835 -389.37368 0 79700 -389.37368 -389.37368 0.11297635 0.13895572 0.093536973 0.10643637 -389.37368 0 79800 -389.37368 -389.37368 0.0087687224 -0.045298807 -0.0069022515 0.078507226 -389.37368 0 79900 -389.37368 -389.37368 0.0056497638 0.0096478713 0.0048443089 0.0024571113 -389.37368 0 80000 -389.37368 -389.37368 -0.001953323 9.8878763e-05 0.0063155977 -0.012274445 -389.37368 0 80100 -389.37368 -389.37368 -0.0058522897 -0.0066671546 -0.0044755284 -0.0064141861 -389.37368 0 80200 -389.37368 -389.37368 -2.0089181e-08 1.0566245e-06 -9.3387574e-07 -1.8301625e-07 -389.37368 0 80233 -389.37368 -389.37368 -5.0681016e-08 -4.9668988e-08 -5.2503998e-08 -4.9870063e-08 -389.37368 0 Loop time of 0.935962 on 1 procs for 851 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 = -389.373533082 -389.373679995 -389.373679995 Force two-norm initial, final = 0.196281 1.20748e-10 Force max component initial, final = 0.186204 6.33119e-11 Final line search alpha, max atom move = 1 6.33119e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80709 | 0.80709 | 0.80709 | 0.0 | 86.23 Neigh | 0.018165 | 0.018165 | 0.018165 | 0.0 | 1.94 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 2.85 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.10 Other | | 0.08294 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 80233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80233 -389.38524 -389.38524 20.960745 -60.96326 24.355655 99.48984 -389.38524 0 80300 -389.38537 -389.38537 3.1806781 9.5066646 -2.117576 2.1529456 -389.38537 0 80400 -389.38537 -389.38537 -0.13183521 -0.10938081 -0.16527307 -0.12085176 -389.38537 0 80500 -389.38537 -389.38537 -0.041383227 0.047831104 -0.12355983 -0.048420954 -389.38537 0 80600 -389.38537 -389.38537 -0.052771154 -0.043036707 -0.078142887 -0.037133869 -389.38537 0 80700 -389.38537 -389.38537 -0.0074107748 -0.0092813137 -0.0075063986 -0.0054446121 -389.38537 0 80800 -389.38537 -389.38537 -0.00018584314 -0.00021918757 -0.00018470096 -0.00015364087 -389.38537 0 80900 -389.38537 -389.38537 -6.0828898e-07 2.7611665e-08 -3.9034325e-07 -1.4621354e-06 -389.38537 0 81000 -389.38537 -389.38537 5.1189508e-08 2.2362705e-08 8.7041074e-08 4.4164745e-08 -389.38537 0 81063 -389.38537 -389.38537 1.7145279e-09 3.157407e-09 9.2605977e-10 1.0601171e-09 -389.38537 0 Loop time of 0.948088 on 1 procs for 830 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385242932 -389.385367652 -389.385367652 Force two-norm initial, final = 0.1487 1.15886e-11 Force max component initial, final = 0.119968 3.8079e-12 Final line search alpha, max atom move = 1 3.8079e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82613 | 0.82613 | 0.82613 | 0.0 | 87.14 Neigh | 0.0058022 | 0.0058022 | 0.0058022 | 0.0 | 0.61 Comm | 0.026442 | 0.026442 | 0.026442 | 0.0 | 2.79 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.10 Other | | 0.08864 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 81063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81063 -389.40113 -389.40113 -1.450809 -77.560089 22.866563 50.341099 -389.40113 0 81100 -389.40127 -389.40127 0.91302038 1.1784735 0.46105083 1.0995368 -389.40127 0 81200 -389.40127 -389.40127 0.01576381 -0.18576686 0.13620363 0.096854667 -389.40127 0 81300 -389.40127 -389.40127 0.027460827 -0.10909249 -0.05087379 0.24234876 -389.40127 0 81400 -389.40127 -389.40127 -0.087057296 -0.048066415 -0.035443117 -0.17766236 -389.40127 0 81500 -389.40127 -389.40127 0.00043321354 0.0014346774 0.00083729877 -0.00097233558 -389.40127 0 81600 -389.40127 -389.40127 -2.6240882e-05 0.00012376403 4.1524705e-05 -0.00024401138 -389.40127 0 81700 -389.40127 -389.40127 -6.8172597e-08 -6.6426185e-08 -4.5493935e-08 -9.259767e-08 -389.40127 0 81800 -389.40127 -389.40127 -1.2384209e-08 -2.4848994e-08 -2.7888317e-09 -9.5148015e-09 -389.40127 0 81850 -389.40127 -389.40127 1.2509859e-09 5.7650379e-10 -8.2559044e-10 4.0020444e-09 -389.40127 0 Loop time of 0.875367 on 1 procs for 787 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401132799 -389.401267122 -389.401267122 Force two-norm initial, final = 0.122606 5.34195e-12 Force max component initial, final = 0.0935274 4.82554e-12 Final line search alpha, max atom move = 1 4.82554e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76178 | 0.76178 | 0.76178 | 0.0 | 87.02 Neigh | 0.0082982 | 0.0082982 | 0.0082982 | 0.0 | 0.95 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 2.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07991 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 81850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81850 -389.41833 -389.41833 -17.34132 -85.181139 22.846403 10.310775 -389.41833 0 81900 -389.41847 -389.41847 -0.072407292 0.76413148 -0.77498812 -0.20636524 -389.41847 0 82000 -389.41847 -389.41847 -0.028909288 -0.023235992 -0.038637968 -0.024853903 -389.41847 0 82031 -389.41847 -389.41847 -0.014658162 -0.017415554 -0.015833547 -0.010725384 -389.41847 0 Loop time of 0.208502 on 1 procs for 181 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 = -389.418332986 -389.418465675 -389.418465675 Force two-norm initial, final = 0.115056 3.48661e-05 Force max component initial, final = 0.102717 2.10028e-05 Final line search alpha, max atom move = 1 2.10028e-05 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18143 | 0.18143 | 0.18143 | 0.0 | 87.02 Neigh | 0.0017731 | 0.0017731 | 0.0017731 | 0.0 | 0.85 Comm | 0.0058293 | 0.0058293 | 0.0058293 | 0.0 | 2.80 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.10 Other | | 0.01921 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 82031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82031 -389.43333 -389.43333 -23.042376 -80.756423 26.273339 -14.644044 -389.43333 0 82100 -389.43343 -389.43343 0.74950597 1.4270509 -0.16553777 0.98700478 -389.43343 0 82200 -389.43343 -389.43343 0.19066738 0.14483607 -0.080974799 0.50814087 -389.43343 0 82300 -389.43343 -389.43343 0.12619276 0.20959498 0.1648526 0.0041307045 -389.43343 0 82400 -389.43343 -389.43343 0.010310149 0.03554365 0.036322453 -0.040935658 -389.43343 0 82500 -389.43343 -389.43343 0.00078720367 0.0009862109 0.00068861981 0.00068678029 -389.43343 0 82600 -389.43343 -389.43343 1.4595626e-08 2.6678135e-07 6.8428728e-08 -2.914232e-07 -389.43343 0 82700 -389.43343 -389.43343 1.5810215e-08 2.3292311e-08 2.5372088e-08 -1.2337536e-09 -389.43343 0 82759 -389.43343 -389.43343 4.0660373e-09 3.8401681e-09 2.024035e-09 6.3339089e-09 -389.43343 0 Loop time of 0.777875 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 = energy tolerance Energy initial, next-to-last, final = -389.433330804 -389.43342693 -389.43342693 Force two-norm initial, final = 0.109464 1.03876e-11 Force max component initial, final = 0.097378 7.63727e-12 Final line search alpha, max atom move = 1 7.63727e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68417 | 0.68417 | 0.68417 | 0.0 | 87.95 Neigh | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.16 Comm | 0.021254 | 0.021254 | 0.021254 | 0.0 | 2.73 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.10 Other | | 0.07028 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 82759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82759 -389.44224 -389.44224 -16.82613 -64.022123 33.839572 -20.295837 -389.44224 0 82800 -389.44227 -389.44227 1.6568713 1.5084731 1.9887216 1.4734192 -389.44227 0 82900 -389.44227 -389.44227 -0.051805503 0.052601171 -0.19157194 -0.016445744 -389.44227 0 83000 -389.44227 -389.44227 -0.0064495012 0.033416627 0.024927893 -0.077693023 -389.44227 0 83013 -389.44227 -389.44227 0.053504815 0.067999817 0.050816436 0.041698191 -389.44227 0 Loop time of 0.273919 on 1 procs for 254 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 = -389.442236105 -389.442272175 -389.442272175 Force two-norm initial, final = 0.0927164 0.00011646 Force max component initial, final = 0.0771963 8.19975e-05 Final line search alpha, max atom move = 1 8.19975e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23877 | 0.23877 | 0.23877 | 0.0 | 87.17 Neigh | 0.0024068 | 0.0024068 | 0.0024068 | 0.0 | 0.88 Comm | 0.0076618 | 0.0076618 | 0.0076618 | 0.0 | 2.80 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.09 Other | | 0.02478 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 83013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83013 -389.44118 -389.44118 0.021907446 -39.356346 45.764486 -6.3424176 -389.44118 0 83100 -389.44119 -389.44119 -0.11246789 -0.29592493 0.083605414 -0.12508415 -389.44119 0 83200 -389.44119 -389.44119 0.023624571 0.087010377 -0.00087907624 -0.015257588 -389.44119 0 83300 -389.44119 -389.44119 -0.0069323871 -0.03394082 -0.011468219 0.024611878 -389.44119 0 83400 -389.44119 -389.44119 -0.00033139686 -0.011006151 -0.011895413 0.021907374 -389.44119 0 83500 -389.44119 -389.44119 8.2327977e-08 3.9489847e-07 -1.4252136e-07 -5.3931776e-09 -389.44119 0 83600 -389.44119 -389.44119 1.789456e-08 7.8103321e-08 -1.1846559e-07 9.4045944e-08 -389.44119 0 83684 -389.44119 -389.44119 1.6317534e-09 -3.5211774e-10 3.9373951e-09 1.3099829e-09 -389.44119 0 Loop time of 0.72877 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44118335 -389.441187696 -389.441187696 Force two-norm initial, final = 0.0732438 9.41257e-12 Force max component initial, final = 0.0551802 4.74713e-12 Final line search alpha, max atom move = 1 4.74713e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6418 | 0.6418 | 0.6418 | 0.0 | 88.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019876 | 0.019876 | 0.019876 | 0.0 | 2.73 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.10 Other | | 0.06624 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 83684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83684 -389.42683 -389.42683 25.248305 -12.717956 61.891727 26.571142 -389.42683 0 83700 -389.42691 -389.42691 -7.6518299 -5.5420439 -9.742711 -7.6707349 -389.42691 0 83800 -389.42692 -389.42692 1.4906716 0.64265135 1.8684475 1.9609158 -389.42692 0 83900 -389.42692 -389.42692 0.15508829 0.10727751 0.25470329 0.10328408 -389.42692 0 84000 -389.42692 -389.42692 0.08162544 0.11557978 0.00692297 0.12237356 -389.42692 0 84100 -389.42692 -389.42692 -0.0009303701 0.014759477 0.00603993 -0.023590517 -389.42692 0 84200 -389.42692 -389.42692 9.5507102e-06 -0.00021355805 7.8462344e-05 0.00016374784 -389.42692 0 84300 -389.42692 -389.42692 6.8341945e-09 3.5940265e-07 -5.7113851e-07 2.3223844e-07 -389.42692 0 84400 -389.42692 -389.42692 4.5481135e-09 4.720216e-09 2.5114324e-09 6.412692e-09 -389.42692 0 84424 -389.42692 -389.42692 7.230297e-09 1.5235223e-08 8.6087791e-09 -2.1531107e-09 -389.42692 0 Loop time of 0.820487 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426833732 -389.426917071 -389.426917071 Force two-norm initial, final = 0.0884117 2.15674e-11 Force max component initial, final = 0.0746255 1.83716e-11 Final line search alpha, max atom move = 1 1.83716e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 87.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.78 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.10 Other | | 0.07495 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 84424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84424 -389.39692 -389.39692 56.12343 9.2492309 81.864635 77.256423 -389.39692 0 84500 -389.3973 -389.3973 -6.0404269 -5.124927 -6.8434452 -6.1529084 -389.3973 0 84600 -389.3973 -389.3973 -0.041122198 -0.011633069 -0.06507816 -0.046655363 -389.3973 0 84700 -389.3973 -389.3973 -0.033155464 0.010257481 -0.086002324 -0.023721549 -389.3973 0 84800 -389.3973 -389.3973 0.00014551629 -0.0011638991 0.0016369315 -3.6483579e-05 -389.3973 0 84900 -389.3973 -389.3973 -1.6321878e-08 9.0078832e-08 -9.7085436e-07 8.3180989e-07 -389.3973 0 85000 -389.3973 -389.3973 -9.5994243e-09 -1.3745483e-08 -6.0098992e-09 -9.0428909e-09 -389.3973 0 85085 -389.3973 -389.3973 -1.1292257e-09 -2.3361229e-09 -6.5752541e-10 -3.9402874e-10 -389.3973 0 Loop time of 0.720718 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 = -389.396922839 -389.397300933 -389.397300933 Force two-norm initial, final = 0.150863 5.16489e-12 Force max component initial, final = 0.0987119 2.81736e-12 Final line search alpha, max atom move = 1 2.81736e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62415 | 0.62415 | 0.62415 | 0.0 | 86.60 Neigh | 0.011663 | 0.011663 | 0.011663 | 0.0 | 1.62 Comm | 0.020257 | 0.020257 | 0.020257 | 0.0 | 2.81 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.10 Other | | 0.06379 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 85085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85085 -389.35078 -389.35078 90.390002 21.824971 104.56605 144.77899 -389.35078 0 85100 -389.35169 -389.35169 11.573372 12.222221 11.215922 11.281974 -389.35169 0 85200 -389.35179 -389.35179 -0.75346412 1.3339899 -1.8591072 -1.7352751 -389.35179 0 85300 -389.35179 -389.35179 -1.2784405 -0.39405971 -2.9676444 -0.47361733 -389.35179 0 85400 -389.35179 -389.35179 -0.68976347 -1.2546617 0.36965548 -1.1842842 -389.35179 0 85500 -389.35179 -389.35179 0.0026573082 0.0017430883 0.0025838363 0.0036449999 -389.35179 0 85600 -389.35179 -389.35179 1.2434619e-05 8.1120939e-06 9.1343419e-06 2.0057422e-05 -389.35179 0 85636 -389.35179 -389.35179 -1.4476455e-05 0.00011120769 -4.1647481e-05 -0.00011298958 -389.35179 0 Loop time of 0.632292 on 1 procs for 551 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350782356 -389.351793613 -389.351793613 Force two-norm initial, final = 0.239683 1.99738e-07 Force max component initial, final = 0.174591 1.36259e-07 Final line search alpha, max atom move = 1 1.36259e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54123 | 0.54123 | 0.54123 | 0.0 | 85.60 Neigh | 0.015989 | 0.015989 | 0.015989 | 0.0 | 2.53 Comm | 0.017849 | 0.017849 | 0.017849 | 0.0 | 2.82 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.0565 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 85636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85636 -389.28986 -389.28986 134.04343 41.527401 129.05174 231.55115 -389.28986 0 85700 -389.29195 -389.29195 7.3676171 16.765949 7.8222431 -2.4853411 -389.29195 0 85800 -389.29198 -389.29198 -2.4037311 -3.452861 -1.6549498 -2.1033827 -389.29198 0 85900 -389.29199 -389.29199 -4.760866 -3.6338935 -4.8788356 -5.7698688 -389.29199 0 86000 -389.292 -389.292 -11.732263 -17.630933 -15.921862 -1.6439931 -389.292 0 86100 -389.292 -389.292 -0.72445223 -0.52781615 -0.33324282 -1.3122977 -389.292 0 86200 -389.292 -389.292 -0.78586203 -0.10085878 -0.96270833 -1.294019 -389.292 0 86300 -389.292 -389.292 -0.79799156 -0.78540989 -1.2387039 -0.3698609 -389.292 0 86400 -389.292 -389.292 -0.16010603 -0.15767331 -0.17662129 -0.14602349 -389.292 0 86500 -389.292 -389.292 -0.016402217 -0.016394671 -0.016094151 -0.016717828 -389.292 0 86600 -389.292 -389.292 -0.0042068087 -0.0083933188 0.0023971967 -0.0066243039 -389.292 0 86700 -389.292 -389.292 -0.00068938055 -0.00074348769 -0.00065742319 -0.00066723076 -389.292 0 86800 -389.292 -389.292 5.8880196e-07 5.0265142e-07 7.0542624e-07 5.5832822e-07 -389.292 0 86900 -389.292 -389.292 -1.9072932e-09 -3.2970418e-09 -2.1979929e-09 -2.2684492e-10 -389.292 0 Loop time of 1.42522 on 1 procs for 1264 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289855924 -389.292003336 -389.292003336 Force two-norm initial, final = 0.353055 1.16467e-11 Force max component initial, final = 0.279279 3.97838e-12 Final line search alpha, max atom move = 1 3.97838e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 86.38 Neigh | 0.024855 | 0.024855 | 0.024855 | 0.0 | 1.74 Comm | 0.042065 | 0.042065 | 0.042065 | 0.0 | 2.95 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0014122 | 0.0014122 | 0.0014122 | 0.0 | 0.10 Other | | 0.1255 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 86900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86900 -389.21834 -389.21834 189.66274 81.620082 153.49782 333.87031 -389.21834 0 87000 -389.22225 -389.22225 1.3324534 -2.8175786 1.5191147 5.2958242 -389.22225 0 87100 -389.22227 -389.22227 2.331466 0.94316118 2.3812219 3.6700149 -389.22227 0 87200 -389.22228 -389.22228 1.5096154 0.9765962 2.3622539 1.1899961 -389.22228 0 87300 -389.22229 -389.22229 0.74275446 0.66369818 0.71621126 0.84835393 -389.22229 0 87400 -389.22229 -389.22229 0.20000302 0.19351803 0.22933301 0.17715803 -389.22229 0 87500 -389.22229 -389.22229 0.00048875308 -2.6888153e-05 -0.0021989642 0.0036921116 -389.22229 0 87600 -389.22229 -389.22229 3.5019996e-05 1.7595034e-05 4.1663021e-05 4.5801934e-05 -389.22229 0 87700 -389.22229 -389.22229 -7.2408098e-08 -1.1497445e-07 -5.1763834e-08 -5.0486015e-08 -389.22229 0 87702 -389.22229 -389.22229 1.4129142e-08 8.6627754e-09 1.1674931e-08 2.2049721e-08 -389.22229 0 Loop time of 0.981039 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 = -389.218342689 -389.222285575 -389.222285575 Force two-norm initial, final = 0.488674 3.55641e-11 Force max component initial, final = 0.4028 2.6602e-11 Final line search alpha, max atom move = 1 2.6602e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8228 | 0.8228 | 0.8228 | 0.0 | 83.87 Neigh | 0.041345 | 0.041345 | 0.041345 | 0.0 | 4.21 Comm | 0.028519 | 0.028519 | 0.028519 | 0.0 | 2.91 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.08719 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 80 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 : 87702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87702 -389.14349 -389.14349 251.63072 138.56598 174.51147 441.81471 -389.14349 0 87800 -389.1498 -389.1498 0.023297825 -34.83481 7.2799748 27.624729 -389.1498 0 87900 -389.14989 -389.14989 -0.42290553 -0.43205588 -0.5227864 -0.31387431 -389.14989 0 88000 -389.14989 -389.14989 -0.50875403 -0.23723977 -0.59225306 -0.69676925 -389.14989 0 88100 -389.14989 -389.14989 0.16964182 -0.027979216 0.52402529 0.012879377 -389.14989 0 88200 -389.14989 -389.14989 0.064496651 0.058265135 0.057164425 0.078060394 -389.14989 0 88300 -389.14989 -389.14989 0.023988589 0.040772101 0.040532976 -0.0093393091 -389.14989 0 88348 -389.14989 -389.14989 0.0049715104 0.0013333453 0.032455062 -0.018873876 -389.14989 0 Loop time of 0.778857 on 1 procs for 646 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 = -389.143493394 -389.14989116 -389.14989116 Force two-norm initial, final = 0.634934 4.80144e-05 Force max component initial, final = 0.53325 3.91872e-05 Final line search alpha, max atom move = 1 3.91872e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.626 | 0.626 | 0.626 | 0.0 | 80.37 Neigh | 0.063674 | 0.063674 | 0.063674 | 0.0 | 8.18 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 3.09 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06432 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 125 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88348 -389.07499 -389.07499 312.09168 206.63152 187.82413 541.81939 -389.07499 0 88400 -389.0837 -389.0837 3.7330296 27.437863 -2.8077701 -13.431004 -389.0837 0 88500 -389.08415 -389.08415 0.48720989 1.9800798 -0.32619472 -0.19225539 -389.08415 0 88600 -389.08415 -389.08415 -0.34649619 -0.14683037 -0.67538936 -0.21726883 -389.08415 0 88700 -389.08415 -389.08415 0.16677353 0.20360428 0.055569816 0.24114649 -389.08415 0 88800 -389.08415 -389.08415 -0.093884786 -0.15314888 -0.14627875 0.017773268 -389.08415 0 88900 -389.08415 -389.08415 -0.093757039 -0.082971953 -0.080831921 -0.11746724 -389.08415 0 89000 -389.08415 -389.08415 0.0071164192 0.014049791 0.012380852 -0.0050813855 -389.08415 0 89100 -389.08415 -389.08415 -0.0051518468 0.0010349589 -0.01925699 0.0027664904 -389.08415 0 89200 -389.08415 -389.08415 4.1848756e-06 3.7796316e-05 0.00029514962 -0.00032039131 -389.08415 0 89300 -389.08415 -389.08415 6.1005976e-05 6.5862511e-05 5.6648174e-05 6.0507242e-05 -389.08415 0 89400 -389.08415 -389.08415 1.4370555e-08 -5.5800746e-07 2.5462062e-07 3.4649851e-07 -389.08415 0 89500 -389.08415 -389.08415 -9.1139171e-08 -8.9640318e-08 -7.8824668e-08 -1.0495253e-07 -389.08415 0 89592 -389.08415 -389.08415 -5.6705006e-09 -6.8340016e-09 -6.1354271e-09 -4.0420731e-09 -389.08415 0 Loop time of 1.39238 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 = -389.074991261 -389.084152532 -389.084152532 Force two-norm initial, final = 0.774538 1.38439e-11 Force max component initial, final = 0.654334 8.26058e-12 Final line search alpha, max atom move = 1 8.26058e-12 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1789 | 1.1789 | 1.1789 | 0.0 | 84.67 Neigh | 0.050085 | 0.050085 | 0.050085 | 0.0 | 3.60 Comm | 0.041002 | 0.041002 | 0.041002 | 0.0 | 2.94 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0014853 | 0.0014853 | 0.0014853 | 0.0 | 0.11 Other | | 0.1206 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89592 -389.02291 -389.02291 360.57298 276.08149 189.06475 616.5727 -389.02291 0 89600 -389.02986 -389.02986 540.91692 480.88221 835.1717 306.69684 -389.02986 0 89700 -389.03413 -389.03413 5.2438314 26.531363 -8.8667211 -1.9331477 -389.03413 0 89800 -389.03422 -389.03422 -0.12154586 0.93237556 -2.104528 0.80751482 -389.03422 0 89900 -389.03422 -389.03422 1.5912501 1.0423554 1.4662513 2.2651436 -389.03422 0 90000 -389.03422 -389.03422 -0.031791936 -0.26797631 -0.79338848 0.96598899 -389.03422 0 90100 -389.03422 -389.03422 0.020183594 0.02287831 -0.016347589 0.054020061 -389.03422 0 90172 -389.03422 -389.03422 0.016622346 0.020483707 -0.00048506234 0.029868393 -389.03422 0 Loop time of 0.728293 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 = -389.022911237 -389.034219462 -389.034219462 Force two-norm initial, final = 0.884163 6.70442e-05 Force max component initial, final = 0.74518 3.60993e-05 Final line search alpha, max atom move = 1 3.60993e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57692 | 0.57692 | 0.57692 | 0.0 | 79.22 Neigh | 0.06714 | 0.06714 | 0.06714 | 0.0 | 9.22 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 3.18 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.06029 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90172 -388.99402 -388.99402 385.06799 331.96009 175.81103 647.43285 -388.99402 0 90200 -389.00417 -389.00417 47.228249 126.70553 228.24804 -213.26882 -389.00417 0 90300 -389.00554 -389.00554 21.043328 14.492932 13.326604 35.310449 -389.00554 0 90400 -389.00561 -389.00561 5.4354467 8.3281242 3.0013616 4.9768542 -389.00561 0 90500 -389.00561 -389.00561 1.5933987 0.85247767 1.8291907 2.0985278 -389.00561 0 90600 -389.00562 -389.00562 0.069556348 0.094404644 -0.046881517 0.16114592 -389.00562 0 90700 -389.00562 -389.00562 0.096560715 0.23942973 -0.11147604 0.16172845 -389.00562 0 90800 -389.00562 -389.00562 0.00061317844 -0.0065220901 -0.013325488 0.021687114 -389.00562 0 90871 -389.00562 -389.00562 -0.0029204296 0.0049250255 -0.012022289 -0.001664025 -389.00562 0 Loop time of 0.824855 on 1 procs for 699 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994015219 -389.005619514 -389.005619514 Force two-norm initial, final = 0.937069 3.50455e-05 Force max component initial, final = 0.783187 1.45579e-05 Final line search alpha, max atom move = 1 1.45579e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67292 | 0.67292 | 0.67292 | 0.0 | 81.58 Neigh | 0.055683 | 0.055683 | 0.055683 | 0.0 | 6.75 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 3.03 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.09 Other | | 0.07031 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 90871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90871 -388.98818 -388.98818 377.46405 358.91269 149.66082 623.81863 -388.98818 0 90900 -388.99699 -388.99699 -4.0645445 -1.156424 -16.896734 5.8595247 -388.99699 0 91000 -388.99779 -388.99779 4.065145 -4.2323978 13.171927 3.2559054 -388.99779 0 91100 -388.99785 -388.99785 2.1811057 -1.7780979 4.0799554 4.2414595 -388.99785 0 91200 -388.99786 -388.99786 -0.021819518 -0.12611258 0.05028908 0.010364945 -388.99786 0 91300 -388.99786 -388.99786 -0.010682201 -0.51967381 0.097682558 0.38994464 -388.99786 0 91400 -388.99786 -388.99786 9.6606419e-05 -1.6418987e-06 0.00042595292 -0.00013449177 -388.99786 0 91500 -388.99786 -388.99786 -8.8270119e-06 -3.6686603e-06 1.1723338e-06 -2.3984709e-05 -388.99786 0 91600 -388.99786 -388.99786 1.5639016e-06 1.3778019e-06 1.6333096e-06 1.6805932e-06 -388.99786 0 91700 -388.99786 -388.99786 -7.4961599e-10 2.4589096e-09 -3.6680709e-09 -1.0396866e-09 -388.99786 0 91767 -388.99786 -388.99786 -2.0698053e-09 3.229601e-09 -7.3204053e-09 -2.1186118e-09 -388.99786 0 Loop time of 1.0201 on 1 procs for 896 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 = -388.988182457 -388.997856911 -388.997856911 Force two-norm initial, final = 0.915386 1.22218e-11 Force max component initial, final = 0.755338 8.87291e-12 Final line search alpha, max atom move = 1 8.87291e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83705 | 0.83705 | 0.83705 | 0.0 | 82.06 Neigh | 0.06466 | 0.06466 | 0.06466 | 0.0 | 6.34 Comm | 0.03142 | 0.03142 | 0.03142 | 0.0 | 3.08 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.10 Other | | 0.08583 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91767 -388.99884 -388.99884 339.85198 350.44174 116.50666 552.60755 -388.99884 0 91800 -389.00463 -389.00463 115.00075 51.102653 201.6616 92.237985 -389.00463 0 91900 -389.00548 -389.00548 -1.2620366 -1.5526124 0.99358457 -3.2270818 -389.00548 0 92000 -389.00549 -389.00549 0.18835201 3.0887756 -2.1192966 -0.404423 -389.00549 0 92100 -389.00549 -389.00549 0.057713037 -0.27343558 0.13267494 0.31389975 -389.00549 0 92200 -389.00549 -389.00549 0.001842833 -0.0086816693 -0.0041161031 0.018326272 -389.00549 0 92300 -389.00549 -389.00549 0.026205836 0.035138368 0.020938226 0.022540914 -389.00549 0 92336 -389.00549 -389.00549 0.0062429486 0.0061621824 0.0064193632 0.0061473003 -389.00549 0 Loop time of 0.677527 on 1 procs for 569 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 = -388.998838131 -389.005487914 -389.005487914 Force two-norm initial, final = 0.824367 1.50866e-05 Force max component initial, final = 0.669693 7.78658e-06 Final line search alpha, max atom move = 1 7.78658e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.548 | 0.548 | 0.548 | 0.0 | 80.88 Neigh | 0.050348 | 0.050348 | 0.050348 | 0.0 | 7.43 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 3.10 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.05739 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 98 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 : 92336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92336 -389.01749 -389.01749 281.82645 311.31356 82.495061 451.67071 -389.01749 0 92400 -389.02124 -389.02124 -9.3123804 -14.607843 -3.5354949 -9.7938035 -389.02124 0 92500 -389.02138 -389.02138 -1.1307765 0.11234291 0.15526134 -3.6599337 -389.02138 0 92600 -389.02138 -389.02138 0.43776892 0.91707645 -0.2743592 0.67058952 -389.02138 0 92700 -389.02138 -389.02138 -0.29126402 -0.3361435 -0.39051211 -0.14713643 -389.02138 0 92800 -389.02138 -389.02138 -0.22547771 0.34127908 -0.26892205 -0.74879017 -389.02138 0 92900 -389.02138 -389.02138 -0.030322772 -0.057125358 -0.048889494 0.015046537 -389.02138 0 93000 -389.02138 -389.02138 -0.20055375 -0.54278275 0.091424866 -0.15030336 -389.02138 0 93100 -389.02138 -389.02138 0.0072548601 0.020683234 -0.0010982466 0.002179593 -389.02138 0 93200 -389.02138 -389.02138 -0.000106094 -0.00027257757 -0.00054513663 0.00049943219 -389.02138 0 93300 -389.02138 -389.02138 -1.05005e-05 -1.6041155e-05 -9.7958535e-06 -5.6644924e-06 -389.02138 0 93400 -389.02138 -389.02138 -9.2367382e-07 -9.3033083e-07 -9.1700641e-07 -9.2368424e-07 -389.02138 0 93465 -389.02138 -389.02138 6.0452679e-08 1.5751336e-07 6.788534e-08 -4.4040666e-08 -389.02138 0 Loop time of 1.27947 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 = -389.017494303 -389.02138135 -389.02138135 Force two-norm initial, final = 0.686085 2.1884e-10 Force max component initial, final = 0.547756 1.9108e-10 Final line search alpha, max atom move = 1 1.9108e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0893 | 1.0893 | 1.0893 | 0.0 | 85.14 Neigh | 0.037553 | 0.037553 | 0.037553 | 0.0 | 2.94 Comm | 0.036752 | 0.036752 | 0.036752 | 0.0 | 2.87 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0013316 | 0.0013316 | 0.0013316 | 0.0 | 0.10 Other | | 0.1143 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 80 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 : 93465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93465 -389.03716 -389.03716 212.49755 250.4444 50.987244 336.06102 -389.03716 0 93500 -389.03895 -389.03895 -6.6807541 -6.9767583 -9.5075675 -3.5579367 -389.03895 0 93600 -389.03909 -389.03909 -0.47381244 -1.6834913 0.16164193 0.10041203 -389.03909 0 93700 -389.03909 -389.03909 -0.7963087 0.029244989 -1.3340846 -1.0840865 -389.03909 0 93800 -389.03909 -389.03909 -0.50478282 -0.99414071 0.35397619 -0.87418393 -389.03909 0 93900 -389.0391 -389.0391 -0.016252578 -0.009604185 -0.023800885 -0.015352664 -389.0391 0 94000 -389.0391 -389.0391 -0.0064931349 -0.0078553876 0.0024515853 -0.014075603 -389.0391 0 94075 -389.0391 -389.0391 0.00022967127 -0.0019316042 -0.0087573812 0.011377999 -389.0391 0 Loop time of 0.659732 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 = -389.037164887 -389.03909516 -389.03909516 Force two-norm initial, final = 0.521205 1.80191e-05 Force max component initial, final = 0.407767 1.3806e-05 Final line search alpha, max atom move = 1 1.3806e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56509 | 0.56509 | 0.56509 | 0.0 | 85.65 Neigh | 0.017181 | 0.017181 | 0.017181 | 0.0 | 2.60 Comm | 0.018994 | 0.018994 | 0.018994 | 0.0 | 2.88 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.10 Other | | 0.0577 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 94075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94075 -389.05295 -389.05295 139.07285 177.10906 23.147675 216.96182 -389.05295 0 94100 -389.05361 -389.05361 -0.68478626 -2.0631256 -1.1269138 1.1356806 -389.05361 0 94200 -389.05371 -389.05371 1.590094 1.0552626 2.6055471 1.1094722 -389.05371 0 94300 -389.05371 -389.05371 0.23770922 0.17616361 0.30322377 0.23374027 -389.05371 0 94400 -389.05371 -389.05371 0.0068717538 0.007199606 0.006648291 0.0067673643 -389.05371 0 94500 -389.05371 -389.05371 -1.2337228e-06 -6.3447714e-06 -7.281526e-06 9.9251291e-06 -389.05371 0 94589 -389.05371 -389.05371 1.5034046e-07 8.8499065e-07 -1.1645513e-06 7.3058201e-07 -389.05371 0 Loop time of 0.584267 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052952305 -389.053709291 -389.053709291 Force two-norm initial, final = 0.346503 2.37741e-09 Force max component initial, final = 0.263351 1.41403e-09 Final line search alpha, max atom move = 1 1.41403e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49383 | 0.49383 | 0.49383 | 0.0 | 84.52 Neigh | 0.021139 | 0.021139 | 0.021139 | 0.0 | 3.62 Comm | 0.017119 | 0.017119 | 0.017119 | 0.0 | 2.93 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.10 Other | | 0.05147 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 94589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94589 -389.06181 -389.06181 68.711682 101.24509 -0.92777913 105.81774 -389.06181 0 94600 -389.06193 -389.06193 -71.922481 -105.70812 -34.013667 -76.045654 -389.06193 0 94700 -389.06199 -389.06199 -0.32070369 -1.6862797 0.46360008 0.26056854 -389.06199 0 94800 -389.06199 -389.06199 -0.40867248 -0.29789334 -0.48659076 -0.44153334 -389.06199 0 94900 -389.06199 -389.06199 -0.18423291 -0.22795194 -0.11885026 -0.20589652 -389.06199 0 95000 -389.06199 -389.06199 0.27932392 0.059505805 0.38500429 0.39346167 -389.06199 0 95100 -389.06199 -389.06199 0.045860514 0.080625846 -0.099385155 0.15634085 -389.06199 0 95200 -389.06199 -389.06199 0.010047855 0.033326103 -0.0040589639 0.00087642678 -389.06199 0 95300 -389.06199 -389.06199 0.0052063052 0.0047584673 0.0024317153 0.0084287331 -389.06199 0 95400 -389.06199 -389.06199 3.5231204e-05 4.6322093e-06 6.3681754e-05 3.7379649e-05 -389.06199 0 95500 -389.06199 -389.06199 -1.450261e-08 -3.2708962e-08 3.8713566e-08 -4.9512433e-08 -389.06199 0 95523 -389.06199 -389.06199 -1.3811174e-09 -1.3076274e-09 -1.7584351e-09 -1.0772896e-09 -389.06199 0 Loop time of 1.0288 on 1 procs for 934 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061810677 -389.061987909 -389.061987909 Force two-norm initial, final = 0.180238 5.70917e-12 Force max component initial, final = 0.128471 2.13528e-12 Final line search alpha, max atom move = 1 2.13528e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89474 | 0.89474 | 0.89474 | 0.0 | 86.97 Neigh | 0.011243 | 0.011243 | 0.011243 | 0.0 | 1.09 Comm | 0.029647 | 0.029647 | 0.029647 | 0.0 | 2.88 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.10 Other | | 0.09193 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 95523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95523 -389.06227 -389.06227 1.5035328 25.304471 -22.780608 1.9867351 -389.06227 0 95600 -389.06227 -389.06227 -0.0058396944 -0.0050047972 -0.0067893578 -0.0057249283 -389.06227 0 95628 -389.06227 -389.06227 -0.00028229652 -0.00072215521 0.0009103508 -0.0010350851 -389.06227 0 Loop time of 0.111051 on 1 procs for 105 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062266712 -389.062267918 -389.062267918 Force two-norm initial, final = 0.0414154 2.7257e-06 Force max component initial, final = 0.030725 1.25681e-06 Final line search alpha, max atom move = 1 1.25681e-06 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097917 | 0.097917 | 0.097917 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030484 | 0.0030484 | 0.0030484 | 0.0 | 2.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.03 Modify | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.11 Other | | 0.009933 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 95628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95628 -389.05417 -389.05417 -64.498558 -50.479424 -44.141452 -98.874797 -389.05417 0 95700 -389.05432 -389.05432 0.37933771 1.2319988 -0.78162431 0.68763869 -389.05432 0 95800 -389.05432 -389.05432 0.13494443 0.11624724 0.13973078 0.14885527 -389.05432 0 95900 -389.05432 -389.05432 0.00072183067 0.0024172993 -0.0048484528 0.0045966454 -389.05432 0 96000 -389.05432 -389.05432 4.7085702e-06 0.0016289023 -0.0016035958 -1.1180848e-05 -389.05432 0 96076 -389.05432 -389.05432 -4.8616632e-05 -3.550784e-05 -4.8427909e-05 -6.1914148e-05 -389.05432 0 Loop time of 0.508221 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054168677 -389.054323045 -389.054323045 Force two-norm initial, final = 0.147642 1.08974e-07 Force max component initial, final = 0.120055 7.51762e-08 Final line search alpha, max atom move = 1 7.51762e-08 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43775 | 0.43775 | 0.43775 | 0.0 | 86.13 Neigh | 0.0087461 | 0.0087461 | 0.0087461 | 0.0 | 1.72 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 2.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04648 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 96076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96076 -389.03869 -389.03869 -131.31409 -125.99368 -66.743685 -201.2049 -389.03869 0 96100 -389.0393 -389.0393 0.76519109 3.955157 -3.723179 2.0635953 -389.0393 0 96200 -389.03937 -389.03937 -0.41326514 -1.3391119 0.15044471 -0.051128231 -389.03937 0 96300 -389.03937 -389.03937 -0.094570134 -0.11194362 -0.081088075 -0.090678704 -389.03937 0 96400 -389.03937 -389.03937 -0.0096394866 0.00051207921 -0.029990868 0.00056032865 -389.03937 0 96500 -389.03937 -389.03937 -0.00033639231 -0.00034679566 -0.00034659736 -0.00031578392 -389.03937 0 96538 -389.03937 -389.03937 -2.0995793e-06 -7.3654953e-06 -2.3681795e-06 3.4349369e-06 -389.03937 0 Loop time of 0.515847 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03869451 -389.039371097 -389.039371097 Force two-norm initial, final = 0.304588 8.00982e-08 Force max component initial, final = 0.244281 2.53561e-08 Final line search alpha, max atom move = 1 2.53561e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43426 | 0.43426 | 0.43426 | 0.0 | 84.18 Neigh | 0.020406 | 0.020406 | 0.020406 | 0.0 | 3.96 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.99 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.03 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.10 Other | | 0.04509 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19391 ave 19391 max 19391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19391 Ave neighs/atom = 167.164 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 : 96538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96538 -389.01851 -389.01851 -200.68018 -200.71716 -92.177167 -309.14621 -389.01851 0 96600 -389.02021 -389.02021 -1.2762511 -7.1628718 3.22816 0.10595867 -389.02021 0 96700 -389.02025 -389.02025 -1.9317004 -1.8591978 -3.756283 -0.17962041 -389.02025 0 96800 -389.02025 -389.02025 -0.40982657 -0.51972836 -0.44141353 -0.26833782 -389.02025 0 96900 -389.02025 -389.02025 -0.047419108 -0.056902328 -0.063484063 -0.021870934 -389.02025 0 97000 -389.02025 -389.02025 -0.005952818 -0.0060516779 -0.0063587192 -0.005448057 -389.02025 0 97100 -389.02025 -389.02025 -2.2167403e-06 3.1979209e-05 -1.7132723e-05 -2.1496707e-05 -389.02025 0 97166 -389.02025 -389.02025 1.0912018e-06 -3.5526562e-05 8.3324272e-05 -4.4524105e-05 -389.02025 0 Loop time of 0.708454 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018514921 -389.020249411 -389.020249411 Force two-norm initial, final = 0.4692 1.26179e-07 Force max component initial, final = 0.375249 1.01097e-07 Final line search alpha, max atom move = 1 1.01097e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59605 | 0.59605 | 0.59605 | 0.0 | 84.13 Neigh | 0.027095 | 0.027095 | 0.027095 | 0.0 | 3.82 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 2.95 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06363 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 97166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97166 -388.99815 -388.99815 -271.63106 -270.53838 -120.64944 -423.70537 -388.99815 0 97200 -389.00122 -389.00122 -15.90833 3.7902097 9.7711981 -61.286396 -389.00122 0 97300 -389.00177 -389.00177 -0.11209176 2.8189363 -12.554291 9.3990794 -389.00177 0 97400 -389.00178 -389.00178 0.39077744 -0.92898845 1.5705291 0.53079167 -389.00178 0 97500 -389.00178 -389.00178 -0.09731751 0.23389472 0.10380413 -0.62965138 -389.00178 0 97600 -389.00178 -389.00178 -0.014494325 -0.18597766 0.14126644 0.0012282441 -389.00178 0 97700 -389.00178 -389.00178 6.7145641e-05 0.0009579393 -0.0011221652 0.00036566287 -389.00178 0 97752 -389.00178 -389.00178 0.0018921633 0.001010778 0.0024440398 0.0022216723 -389.00178 0 Loop time of 0.688095 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 = -388.998150574 -389.001779884 -389.001779884 Force two-norm initial, final = 0.638614 4.19342e-06 Force max component initial, final = 0.514116 2.96362e-06 Final line search alpha, max atom move = 1 2.96362e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56351 | 0.56351 | 0.56351 | 0.0 | 81.89 Neigh | 0.042655 | 0.042655 | 0.042655 | 0.0 | 6.20 Comm | 0.021379 | 0.021379 | 0.021379 | 0.0 | 3.11 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.10 Other | | 0.05974 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 82 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 : 97752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97752 -388.98452 -388.98452 -341.68972 -329.25656 -151.71166 -544.10095 -388.98452 0 97800 -388.99068 -388.99068 2.6930178 -0.62174739 -25.032435 33.733236 -388.99068 0 97900 -388.99124 -388.99124 -1.6601647 -0.38865502 -0.90956232 -3.6822769 -388.99124 0 98000 -388.99126 -388.99126 0.31224682 0.56988252 0.24728248 0.11957546 -388.99126 0 98100 -388.99126 -388.99126 1.4718662 2.0217902 -0.33093097 2.7247395 -388.99126 0 98200 -388.99126 -388.99126 0.0005185352 0.0036574224 0.0042559385 -0.0063577553 -388.99126 0 98300 -388.99126 -388.99126 3.9554331e-06 6.0124509e-05 1.3063867e-05 -6.1322077e-05 -388.99126 0 98400 -388.99126 -388.99126 -2.5059218e-08 -3.0144032e-06 -1.5868597e-06 4.5260853e-06 -388.99126 0 98500 -388.99126 -388.99126 2.5124446e-08 -9.9296905e-07 -1.2832263e-06 2.3515687e-06 -388.99126 0 98600 -388.99126 -388.99126 -1.2959716e-09 -3.109417e-09 -2.4210856e-09 1.6425877e-09 -388.99126 0 98601 -388.99126 -388.99126 -7.239718e-10 1.7539743e-09 1.8972801e-10 -4.1156177e-09 -388.99126 0 Loop time of 0.929446 on 1 procs for 849 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 = -388.984522274 -388.991259861 -388.991259861 Force two-norm initial, final = 0.808211 6.75341e-12 Force max component initial, final = 0.659839 4.99102e-12 Final line search alpha, max atom move = 1 4.99102e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77952 | 0.77952 | 0.77952 | 0.0 | 83.87 Neigh | 0.04125 | 0.04125 | 0.04125 | 0.0 | 4.44 Comm | 0.027386 | 0.027386 | 0.027386 | 0.0 | 2.95 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.08021 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 98601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98601 -388.98728 -388.98728 -404.77004 -367.88853 -183.18148 -663.24011 -388.98728 0 98700 -388.99807 -388.99807 -10.557729 -5.1263063 -13.896598 -12.650284 -388.99807 0 98800 -388.99831 -388.99831 0.71884237 0.29958365 1.1045702 0.75237331 -388.99831 0 98900 -388.99831 -388.99831 1.5809018 1.7427535 2.7172391 0.28271272 -388.99831 0 99000 -388.99831 -388.99831 -0.5373504 0.0055045167 -0.91760481 -0.69995092 -388.99831 0 99100 -388.99832 -388.99832 0.034674425 0.062989444 0.03115972 0.0098741102 -388.99832 0 99200 -388.99832 -388.99832 -0.019666257 -0.0067698925 -0.011828843 -0.040400036 -388.99832 0 99300 -388.99832 -388.99832 5.6079279e-05 0.00012364214 1.4424598e-05 3.0171097e-05 -388.99832 0 99330 -388.99832 -388.99832 -3.8545005e-05 -3.7578425e-05 -5.9767655e-05 -1.8288936e-05 -388.99832 0 Loop time of 0.878438 on 1 procs for 729 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 = -388.987278997 -388.998315651 -388.998315651 Force two-norm initial, final = 0.965651 2.36179e-07 Force max component initial, final = 0.80369 7.23413e-08 Final line search alpha, max atom move = 1 7.23413e-08 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7288 | 0.7288 | 0.7288 | 0.0 | 82.97 Neigh | 0.044872 | 0.044872 | 0.044872 | 0.0 | 5.11 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 3.01 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.09 Other | | 0.07735 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 89 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 : 99330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99330 -389.01725 -389.01725 -450.53064 -376.37552 -210.49038 -764.72604 -389.01725 0 99400 -389.03158 -389.03158 -83.662534 -96.514851 -73.254976 -81.217776 -389.03158 0 99500 -389.03234 -389.03234 7.1785338 4.0556067 6.3130972 11.166897 -389.03234 0 99600 -389.03236 -389.03236 0.62865279 1.4258702 -0.18410928 0.64419741 -389.03236 0 99700 -389.03236 -389.03236 -0.13409317 -0.69349065 0.50322257 -0.21201144 -389.03236 0 99800 -389.03236 -389.03236 -0.28149057 -0.3911353 -0.867687 0.4143506 -389.03236 0 99900 -389.03236 -389.03236 -0.03789538 0.038013654 -0.10791201 -0.043787785 -389.03236 0 100000 -389.03236 -389.03236 -0.039288157 -0.055721439 -0.033457996 -0.028685035 -389.03236 0 100100 -389.03236 -389.03236 -0.00014143491 0.00010199724 -0.00018830682 -0.00033799515 -389.03236 0 100200 -389.03236 -389.03236 -9.0453476e-07 -4.4422721e-06 1.2730473e-06 4.5562049e-07 -389.03236 0 100300 -389.03236 -389.03236 -8.1246662e-08 -1.5325033e-07 -1.2477688e-07 3.4287214e-08 -389.03236 0 100400 -389.03236 -389.03236 -6.0696374e-10 -9.4239708e-09 7.7431108e-10 6.8287685e-09 -389.03236 0 100500 -389.03236 -389.03236 -3.8768618e-09 -6.1236931e-09 -1.025094e-08 4.7440471e-09 -389.03236 0 100522 -389.03236 -389.03236 7.7639554e-10 -1.5444842e-09 -2.9325429e-09 6.8062137e-09 -389.03236 0 Loop time of 1.34527 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01725328 -389.03236245 -389.03236245 Force two-norm initial, final = 1.08821 9.26123e-12 Force max component initial, final = 0.925706 8.23955e-12 Final line search alpha, max atom move = 1 8.23955e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 85.21 Neigh | 0.039644 | 0.039644 | 0.039644 | 0.0 | 2.95 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 2.90 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.10 Other | | 0.1187 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 78 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 : 100522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100522 -389.08065 -389.08065 -463.85587 -346.80248 -224.91915 -819.84596 -389.08065 0 100600 -389.0963 -389.0963 -104.5613 -19.55341 -258.7426 -35.387895 -389.0963 0 100700 -389.09696 -389.09696 -0.31743477 0.32881739 -0.90606766 -0.37505405 -389.09696 0 100800 -389.09697 -389.09697 -0.050829501 -0.14698094 -0.05935377 0.053846202 -389.09697 0 100900 -389.09697 -389.09697 -0.25474817 -0.16326551 -0.24285619 -0.3581228 -389.09697 0 101000 -389.09697 -389.09697 -0.002463941 0.0020080104 -0.0082782601 -0.0011215734 -389.09697 0 101100 -389.09697 -389.09697 -8.1549273e-06 7.7391494e-05 1.100866e-05 -0.00011286494 -389.09697 0 101135 -389.09697 -389.09697 2.6119607e-06 3.7406056e-06 2.3472179e-06 1.7480585e-06 -389.09697 0 Loop time of 0.697176 on 1 procs for 613 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 = -389.080651554 -389.096967542 -389.096967542 Force two-norm initial, final = 1.13991 2.03212e-08 Force max component initial, final = 0.991226 4.51658e-09 Final line search alpha, max atom move = 1 4.51658e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57468 | 0.57468 | 0.57468 | 0.0 | 82.43 Neigh | 0.040419 | 0.040419 | 0.040419 | 0.0 | 5.80 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 3.05 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.10 Other | | 0.05999 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 101135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101135 -389.17231 -389.17231 -438.45695 -286.20389 -219.78161 -809.38536 -389.17231 0 101200 -389.18559 -389.18559 -11.984749 -18.251559 -1.3472775 -16.35541 -389.18559 0 101300 -389.18629 -389.18629 4.2235494 -2.022797 3.9388531 10.754592 -389.18629 0 101400 -389.18631 -389.18631 -0.45138475 -1.1319442 -0.60384948 0.3816394 -389.18631 0 101500 -389.18631 -389.18631 0.040003417 -0.0035112067 0.050944714 0.072576745 -389.18631 0 101560 -389.18631 -389.18631 -0.051959302 -0.017888163 -0.05088411 -0.087105635 -389.18631 0 Loop time of 0.500027 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172308931 -389.186310113 -389.186310113 Force two-norm initial, final = 1.1017 0.00015271 Force max component initial, final = 0.977411 0.000105209 Final line search alpha, max atom move = 1 0.000105209 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38983 | 0.38983 | 0.38983 | 0.0 | 77.96 Neigh | 0.053267 | 0.053267 | 0.053267 | 0.0 | 10.65 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 3.25 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.09 Other | | 0.04017 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 119 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 : 101560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101560 -389.27813 -389.27813 -385.5033 -216.85792 -197.13501 -742.51698 -389.27813 0 101600 -389.2873 -389.2873 -62.816841 -52.146333 -77.883104 -58.421085 -389.2873 0 101700 -389.28828 -389.28828 -4.2999498 -9.0016316 -3.8065431 -0.091674642 -389.28828 0 101800 -389.2883 -389.2883 -1.7033324 -1.2372809 -2.0948109 -1.7779053 -389.2883 0 101900 -389.2883 -389.2883 -1.3503851 -1.5397793 -1.4952459 -1.0161303 -389.2883 0 102000 -389.28831 -389.28831 -0.09768577 -0.15407221 0.22155328 -0.36053839 -389.28831 0 102100 -389.28831 -389.28831 -0.024074155 0.0040611582 -0.048375051 -0.027908571 -389.28831 0 102200 -389.28831 -389.28831 -0.016706933 0.017875708 -0.0087066517 -0.059289854 -389.28831 0 102268 -389.28831 -389.28831 -0.00037033969 -0.0045848251 0.0041698445 -0.00069603848 -389.28831 0 Loop time of 0.883527 on 1 procs for 708 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 = -389.278128726 -389.288305906 -389.288305906 Force two-norm initial, final = 0.992985 1.3751e-05 Force max component initial, final = 0.895757 5.52537e-06 Final line search alpha, max atom move = 1 5.52537e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70995 | 0.70995 | 0.70995 | 0.0 | 80.35 Neigh | 0.069051 | 0.069051 | 0.069051 | 0.0 | 7.82 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 3.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.09 Other | | 0.07561 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102268 -389.38337 -389.38337 -321.89573 -159.69355 -163.76459 -642.22904 -389.38337 0 102300 -389.38903 -389.38903 17.15262 -9.0849049 -17.337888 77.880651 -389.38903 0 102400 -389.38995 -389.38995 1.5504154 -0.90636826 3.880994 1.6766206 -389.38995 0 102500 -389.38998 -389.38998 -0.23646648 -0.10995978 -0.36367614 -0.23576352 -389.38998 0 102600 -389.38998 -389.38998 0.0039211321 0.038817174 0.05857658 -0.085630358 -389.38998 0 102640 -389.38998 -389.38998 0.0056366969 0.00074948109 0.055418928 -0.039258318 -389.38998 0 Loop time of 0.457327 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 = energy tolerance Energy initial, next-to-last, final = -389.383373643 -389.389979212 -389.389979212 Force two-norm initial, final = 0.847643 8.9016e-05 Force max component initial, final = 0.774172 6.67669e-05 Final line search alpha, max atom move = 1 6.67669e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34061 | 0.34061 | 0.34061 | 0.0 | 74.48 Neigh | 0.065042 | 0.065042 | 0.065042 | 0.0 | 14.22 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 3.41 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.09 Other | | 0.03559 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102640 -389.47683 -389.47683 -260.3134 -125.87619 -126.12799 -528.93603 -389.47683 0 102700 -389.4805 -389.4805 15.875907 12.791726 9.8493116 24.986683 -389.4805 0 102800 -389.48074 -389.48074 -0.62048977 -1.8590709 -0.763663 0.76126459 -389.48074 0 102900 -389.48074 -389.48074 -0.77740763 -1.401415 -0.31364769 -0.61716021 -389.48074 0 103000 -389.48074 -389.48074 0.074204148 0.13280756 -1.8115466 1.9013515 -389.48074 0 103100 -389.48074 -389.48074 0.0079702492 0.01152331 0.0084942521 0.0038931859 -389.48074 0 103200 -389.48074 -389.48074 0.0019335401 0.0061779277 0.0022974755 -0.0026747828 -389.48074 0 103300 -389.48074 -389.48074 0.0022367801 0.0020295998 0.0011178094 0.0035629312 -389.48074 0 103400 -389.48074 -389.48074 3.2493233e-08 9.261525e-07 -6.1771093e-08 -7.6690171e-07 -389.48074 0 103500 -389.48074 -389.48074 -9.8985559e-10 -1.7048243e-08 1.3488169e-08 5.9050661e-10 -389.48074 0 103566 -389.48074 -389.48074 -2.0722478e-09 -4.5188865e-09 -1.2603888e-09 -4.3746816e-10 -389.48074 0 Loop time of 1.05183 on 1 procs for 926 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 = -389.476825322 -389.480741462 -389.480741462 Force two-norm initial, final = 0.692681 6.44325e-12 Force max component initial, final = 0.637242 5.44096e-12 Final line search alpha, max atom move = 1 5.44096e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8698 | 0.8698 | 0.8698 | 0.0 | 82.69 Neigh | 0.057385 | 0.057385 | 0.057385 | 0.0 | 5.46 Comm | 0.031923 | 0.031923 | 0.031923 | 0.0 | 3.04 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.10 Other | | 0.09148 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 113 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103566 -389.55136 -389.55136 -203.68399 -112.98682 -88.121299 -409.94385 -389.55136 0 103600 -389.55328 -389.55328 32.307912 22.497245 69.73616 4.690332 -389.55328 0 103700 -389.55343 -389.55343 -2.7288322 -1.8614842 -3.5384245 -2.7865879 -389.55343 0 103800 -389.55343 -389.55343 1.325645 1.6979415 1.0544829 1.2245105 -389.55343 0 103900 -389.55343 -389.55343 1.0470868 0.64136798 1.1992463 1.3006462 -389.55343 0 104000 -389.55343 -389.55343 0.021622677 0.022619428 0.022590453 0.01965815 -389.55343 0 104100 -389.55343 -389.55343 -0.00084658403 -0.0020750061 0.0023902712 -0.0028550172 -389.55343 0 104200 -389.55343 -389.55343 4.9919496e-06 -5.1567412e-06 6.6266115e-06 1.3505978e-05 -389.55343 0 104239 -389.55343 -389.55343 -2.7219295e-05 -3.0194275e-05 -2.3755628e-05 -2.7707981e-05 -389.55343 0 Loop time of 0.733212 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 = -389.551360992 -389.553433642 -389.553433642 Force two-norm initial, final = 0.537317 5.83796e-08 Force max component initial, final = 0.493681 3.63476e-08 Final line search alpha, max atom move = 1 3.63476e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61704 | 0.61704 | 0.61704 | 0.0 | 84.16 Neigh | 0.029949 | 0.029949 | 0.029949 | 0.0 | 4.08 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.95 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.09 Other | | 0.06375 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 66 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 : 104239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104239 -389.60311 -389.60311 -143.48743 -97.262402 -50.830432 -282.36945 -389.60311 0 104300 -389.60396 -389.60396 12.463909 25.981229 -11.322098 22.732595 -389.60396 0 104400 -389.604 -389.604 0.19106294 0.30439468 0.042203228 0.22659091 -389.604 0 104500 -389.604 -389.604 0.2200066 -0.029460297 0.39315704 0.29632307 -389.604 0 104600 -389.604 -389.604 -0.033456877 -0.026499285 -0.060553456 -0.013317891 -389.604 0 104700 -389.604 -389.604 -0.01339734 0.0008403032 0.0037412923 -0.044773617 -389.604 0 104800 -389.604 -389.604 0.00067688247 -0.0013992325 -0.00050835343 0.0039382333 -389.604 0 104900 -389.604 -389.604 -5.5186737e-06 2.1205649e-05 -1.6376997e-06 -3.612397e-05 -389.604 0 105000 -389.604 -389.604 4.5462334e-09 2.7912112e-08 1.1616585e-08 -2.5889997e-08 -389.604 0 105081 -389.604 -389.604 2.6106216e-09 -3.8819794e-10 -2.1252252e-09 1.0345288e-08 -389.604 0 Loop time of 0.928127 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 = -389.603111596 -389.603996606 -389.603996606 Force two-norm initial, final = 0.373634 1.71171e-11 Force max component initial, final = 0.339948 1.2456e-11 Final line search alpha, max atom move = 1 1.2456e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 84.69 Neigh | 0.032289 | 0.032289 | 0.032289 | 0.0 | 3.48 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 2.93 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.10 Other | | 0.08161 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 105081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105081 -389.63082 -389.63082 -79.086194 -67.670364 -16.134386 -153.45383 -389.63082 0 105100 -389.63101 -389.63101 -15.407993 -41.675371 27.275308 -31.823915 -389.63101 0 105200 -389.63105 -389.63105 0.87302894 2.3057436 -1.6464892 1.9598325 -389.63105 0 105300 -389.63105 -389.63105 1.2487845 0.58249912 1.8125101 1.3513443 -389.63105 0 105400 -389.63105 -389.63105 -0.15555969 0.27264437 -0.25152568 -0.48779776 -389.63105 0 105500 -389.63105 -389.63105 -0.011031947 -0.012992019 -0.012439349 -0.0076644727 -389.63105 0 105600 -389.63105 -389.63105 0.00040542342 0.0010501944 0.00030841082 -0.00014233499 -389.63105 0 105700 -389.63105 -389.63105 3.7426338e-07 -5.6782904e-06 -1.391323e-05 2.0714311e-05 -389.63105 0 105800 -389.63105 -389.63105 -1.330194e-06 -1.4058477e-06 -1.3911674e-06 -1.1935669e-06 -389.63105 0 105884 -389.63105 -389.63105 -4.6225922e-08 -3.71961e-08 -5.7676021e-08 -4.3805645e-08 -389.63105 0 Loop time of 0.854897 on 1 procs for 803 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 = -389.630815996 -389.631054793 -389.631054793 Force two-norm initial, final = 0.20703 1.05335e-10 Force max component initial, final = 0.184709 6.94119e-11 Final line search alpha, max atom move = 1 6.94119e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73868 | 0.73868 | 0.73868 | 0.0 | 86.41 Neigh | 0.014594 | 0.014594 | 0.014594 | 0.0 | 1.71 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 2.86 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.10 Other | | 0.0761 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 105884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105884 -389.63568 -389.63568 -16.251748 -31.504881 13.880135 -31.130499 -389.63568 0 105900 -389.63569 -389.63569 0.85141601 3.3758182 -1.4484652 0.62689506 -389.63569 0 106000 -389.63569 -389.63569 0.12796859 0.41826353 -0.91991462 0.88555686 -389.63569 0 106100 -389.63569 -389.63569 -0.1157964 -0.39618982 0.23324241 -0.18444179 -389.63569 0 106200 -389.63569 -389.63569 0.12590002 0.24011161 0.013928631 0.12365983 -389.63569 0 106300 -389.63569 -389.63569 -0.042092828 0.010186432 -0.089207962 -0.047256953 -389.63569 0 106400 -389.63569 -389.63569 -1.307748e-05 0.00013931361 -0.00010391161 -7.4634442e-05 -389.63569 0 106500 -389.63569 -389.63569 -3.9138883e-06 -7.2868843e-06 -2.7010477e-06 -1.7537329e-06 -389.63569 0 106600 -389.63569 -389.63569 2.2332336e-08 2.314709e-08 2.3205736e-08 2.0644183e-08 -389.63569 0 106661 -389.63569 -389.63569 1.0615317e-09 7.5700923e-10 3.1073595e-10 2.1168499e-09 -389.63569 0 Loop time of 0.870371 on 1 procs for 777 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 = -389.635683697 -389.635692582 -389.635692582 Force two-norm initial, final = 0.0562762 6.01698e-12 Force max component initial, final = 0.0379178 2.54777e-12 Final line search alpha, max atom move = 1 2.54777e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76074 | 0.76074 | 0.76074 | 0.0 | 87.40 Neigh | 0.0045013 | 0.0045013 | 0.0045013 | 0.0 | 0.52 Comm | 0.024329 | 0.024329 | 0.024329 | 0.0 | 2.80 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.11 Other | | 0.07963 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 106661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106661 -389.61858 -389.61858 49.204104 20.559647 31.608344 95.444321 -389.61858 0 106700 -389.61866 -389.61866 0.66822619 0.68625089 -1.8176786 3.1361063 -389.61866 0 106800 -389.61867 -389.61867 -9.266377e-05 -0.0267401 -0.12433697 0.15079908 -389.61867 0 106900 -389.61867 -389.61867 0.00081591188 0.001523834 -9.1679028e-05 0.0010155806 -389.61867 0 107000 -389.61867 -389.61867 -5.5117527e-06 -1.0315458e-05 -5.1614303e-06 -1.0583702e-06 -389.61867 0 107062 -389.61867 -389.61867 -3.2119482e-08 -3.4060894e-07 -2.7004444e-07 5.1429494e-07 -389.61867 0 Loop time of 0.4486 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 = -389.618581499 -389.618672687 -389.618672687 Force two-norm initial, final = 0.126178 4.19752e-09 Force max component initial, final = 0.11487 1.12166e-09 Final line search alpha, max atom move = 1 1.12166e-09 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38247 | 0.38247 | 0.38247 | 0.0 | 85.26 Neigh | 0.014703 | 0.014703 | 0.014703 | 0.0 | 3.28 Comm | 0.012729 | 0.012729 | 0.012729 | 0.0 | 2.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.03817 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 107062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107062 -389.60129 -389.60129 45.330719 10.246265 36.894205 88.851686 -389.60129 0 107100 -389.60137 -389.60137 -8.0900758 -3.3075251 -13.173162 -7.7895402 -389.60137 0 107200 -389.60138 -389.60138 -0.019441221 0.13586318 -0.14587402 -0.048312825 -389.60138 0 107300 -389.60138 -389.60138 -0.0040938736 0.0061098936 -0.042430331 0.024038817 -389.60138 0 107400 -389.60138 -389.60138 -0.010435916 0.029844449 0.029354458 -0.090506654 -389.60138 0 107500 -389.60138 -389.60138 -0.0072647999 -0.0046841349 -0.006732897 -0.010377368 -389.60138 0 107600 -389.60138 -389.60138 -1.4948378e-08 4.0622539e-08 -9.3868366e-08 8.4006928e-09 -389.60138 0 107697 -389.60138 -389.60138 1.6080072e-08 1.1499076e-08 2.3071996e-09 3.443394e-08 -389.60138 0 Loop time of 0.722864 on 1 procs for 635 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 = -389.601286764 -389.601377874 -389.601377874 Force two-norm initial, final = 0.119542 5.13717e-11 Force max component initial, final = 0.106942 4.14436e-11 Final line search alpha, max atom move = 1 4.14436e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63085 | 0.63085 | 0.63085 | 0.0 | 87.27 Neigh | 0.0071125 | 0.0071125 | 0.0071125 | 0.0 | 0.98 Comm | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.73 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.10 Other | | 0.06427 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 107697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107697 -389.56954 -389.56954 93.410767 44.55822 51.982569 183.69151 -389.56954 0 107700 -389.56957 -389.56957 69.905059 67.640136 68.425216 73.649824 -389.56957 0 107800 -389.56989 -389.56989 3.0111219 2.0667989 2.4243423 4.5422246 -389.56989 0 107900 -389.56989 -389.56989 -0.14978259 -0.015126846 -0.01849776 -0.41572315 -389.56989 0 108000 -389.56989 -389.56989 -0.21230089 -0.32483656 0.095249072 -0.40731518 -389.56989 0 108100 -389.56989 -389.56989 0.0012630584 -0.023764428 0.011570483 0.015983121 -389.56989 0 108200 -389.56989 -389.56989 -0.0011322526 -0.0012329523 -0.0012106862 -0.00095311931 -389.56989 0 108300 -389.56989 -389.56989 -4.9808537e-06 -8.0341946e-06 6.3580592e-06 -1.3266426e-05 -389.56989 0 108400 -389.56989 -389.56989 5.9152209e-09 -5.9222216e-08 1.9977194e-07 -1.2280406e-07 -389.56989 0 108500 -389.56989 -389.56989 2.7770525e-09 -1.2190094e-08 -1.0897907e-08 3.1419158e-08 -389.56989 0 108530 -389.56989 -389.56989 3.3201746e-09 -5.5501801e-09 1.0818571e-08 4.6921326e-09 -389.56989 0 Loop time of 0.909775 on 1 procs for 833 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 = -389.56953939 -389.569886331 -389.569886331 Force two-norm initial, final = 0.241062 2.15148e-11 Force max component initial, final = 0.221105 1.30243e-11 Final line search alpha, max atom move = 1 1.30243e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78917 | 0.78917 | 0.78917 | 0.0 | 86.74 Neigh | 0.015137 | 0.015137 | 0.015137 | 0.0 | 1.66 Comm | 0.025201 | 0.025201 | 0.025201 | 0.0 | 2.77 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.10 Other | | 0.07914 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 108530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108530 -389.52894 -389.52894 130.55261 72.530965 58.989274 260.13759 -389.52894 0 108600 -389.52958 -389.52958 0.28566121 0.3558452 -0.0046483165 0.50578676 -389.52958 0 108700 -389.5296 -389.5296 -0.82689694 -1.1179359 -1.3522021 -0.010552893 -389.5296 0 108800 -389.5296 -389.5296 -0.84339693 -1.555213 -0.50508645 -0.46989136 -389.5296 0 108900 -389.5296 -389.5296 -0.17975818 -0.5988977 -1.095155 1.1547781 -389.5296 0 109000 -389.52961 -389.52961 -0.049402479 -0.059952142 -0.056925224 -0.031330072 -389.52961 0 109100 -389.52961 -389.52961 -0.047378029 -0.056579877 -0.06739921 -0.018155001 -389.52961 0 109200 -389.52961 -389.52961 -0.0022745813 -0.0021352729 -0.0023871823 -0.0023012888 -389.52961 0 109300 -389.52961 -389.52961 8.4598739e-06 -1.1746873e-05 2.8633942e-05 8.4925531e-06 -389.52961 0 109400 -389.52961 -389.52961 1.2498781e-09 4.4564567e-09 5.4953284e-09 -6.2021509e-09 -389.52961 0 109433 -389.52961 -389.52961 6.5974588e-09 1.08197e-08 4.7193205e-09 4.2533556e-09 -389.52961 0 Loop time of 0.970783 on 1 procs for 903 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 = -389.528938795 -389.529605124 -389.529605124 Force two-norm initial, final = 0.33899 1.88495e-11 Force max component initial, final = 0.313162 1.30275e-11 Final line search alpha, max atom move = 1 1.30275e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83873 | 0.83873 | 0.83873 | 0.0 | 86.40 Neigh | 0.020145 | 0.020145 | 0.020145 | 0.0 | 2.08 Comm | 0.026929 | 0.026929 | 0.026929 | 0.0 | 2.77 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.08384 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 109433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109433 -389.48505 -389.48505 154.6234 91.001156 58.321589 314.54746 -389.48505 0 109500 -389.48595 -389.48595 7.4942939 0.91926842 -2.7242327 24.287846 -389.48595 0 109600 -389.48599 -389.48599 2.9737686 5.9270959 1.0971004 1.8971094 -389.48599 0 109700 -389.48599 -389.48599 0.38201131 0.1594179 0.44397472 0.5426413 -389.48599 0 109800 -389.48599 -389.48599 1.0940207 1.1830952 0.89230977 1.206657 -389.48599 0 109900 -389.48599 -389.48599 0.0025928131 0.0063964041 -0.0026662796 0.004048315 -389.48599 0 110000 -389.48599 -389.48599 0.0031171225 0.0051761492 0.00067554499 0.0034996734 -389.48599 0 110100 -389.48599 -389.48599 0.00074043603 0.0005016159 0.0013394102 0.00038028201 -389.48599 0 110200 -389.48599 -389.48599 -1.2793167e-06 -5.4946807e-06 3.6321339e-06 -1.9754033e-06 -389.48599 0 110300 -389.48599 -389.48599 -3.5160895e-08 -2.611973e-08 -5.6634432e-08 -2.2728523e-08 -389.48599 0 110315 -389.48599 -389.48599 -3.595498e-08 -2.4774036e-08 -6.7428683e-08 -1.5662222e-08 -389.48599 0 Loop time of 0.957349 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485045307 -389.485991942 -389.485991942 Force two-norm initial, final = 0.406997 8.9713e-11 Force max component initial, final = 0.378732 8.12178e-11 Final line search alpha, max atom move = 1 8.12178e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81637 | 0.81637 | 0.81637 | 0.0 | 85.27 Neigh | 0.030438 | 0.030438 | 0.030438 | 0.0 | 3.18 Comm | 0.027143 | 0.027143 | 0.027143 | 0.0 | 2.84 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.10 Other | | 0.08229 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 110315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110315 -389.44282 -389.44282 165.55849 98.751135 53.085777 344.83854 -389.44282 0 110400 -389.4439 -389.4439 -0.36057993 -0.083289005 -0.71886319 -0.27958759 -389.4439 0 110500 -389.44392 -389.44392 0.1049459 -0.59669872 0.42902219 0.48251422 -389.44392 0 110600 -389.44392 -389.44392 -0.19903224 0.047451742 -0.31403407 -0.33051438 -389.44392 0 110700 -389.44392 -389.44392 -0.0067774731 0.27359369 -0.080560014 -0.2133661 -389.44392 0 110800 -389.44392 -389.44392 -8.3232604e-05 0.0080136936 -0.01083651 0.002573119 -389.44392 0 110900 -389.44392 -389.44392 5.503986e-05 5.8828606e-05 4.0465147e-05 6.5825826e-05 -389.44392 0 110980 -389.44392 -389.44392 -1.7907693e-08 8.0936566e-09 -1.6096086e-08 -4.5720649e-08 -389.44392 0 Loop time of 0.734909 on 1 procs for 665 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 = -389.442815123 -389.443917934 -389.443917934 Force two-norm initial, final = 0.442816 1.00029e-10 Force max component initial, final = 0.415299 5.5055e-11 Final line search alpha, max atom move = 1 5.5055e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63384 | 0.63384 | 0.63384 | 0.0 | 86.25 Neigh | 0.015843 | 0.015843 | 0.015843 | 0.0 | 2.16 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 2.78 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.10 Other | | 0.06396 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 110980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110980 -389.40612 -389.40612 163.67241 94.412986 45.44 351.16424 -389.40612 0 111000 -389.4069 -389.4069 -57.82475 -107.00187 11.558699 -78.031083 -389.4069 0 111100 -389.4072 -389.4072 -1.9584099 -0.70307734 -2.8051901 -2.3669623 -389.4072 0 111200 -389.40721 -389.40721 -1.1163877 -1.9243853 -0.52964124 -0.89513652 -389.40721 0 111300 -389.40721 -389.40721 -1.0433101 -0.19095783 -1.3508275 -1.5881448 -389.40721 0 111400 -389.40721 -389.40721 0.1227959 0.06255121 0.18059539 0.12524111 -389.40721 0 111500 -389.40721 -389.40721 -0.00010228294 0.0078708845 -0.004436159 -0.0037415743 -389.40721 0 111530 -389.40721 -389.40721 -3.4375609e-06 -0.00010994198 0.0039966088 -0.0038969795 -389.40721 0 Loop time of 0.619414 on 1 procs for 550 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406122253 -389.407210424 -389.407210424 Force two-norm initial, final = 0.446579 6.79204e-06 Force max component initial, final = 0.423026 4.81668e-06 Final line search alpha, max atom move = 1 4.81668e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52203 | 0.52203 | 0.52203 | 0.0 | 84.28 Neigh | 0.025804 | 0.025804 | 0.025804 | 0.0 | 4.17 Comm | 0.017601 | 0.017601 | 0.017601 | 0.0 | 2.84 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.09 Other | | 0.0533 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 111530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111530 -389.37747 -389.37747 149.43737 77.152195 37.213052 333.94686 -389.37747 0 111600 -389.37833 -389.37833 5.5830005 4.0306584 4.4978628 8.2204802 -389.37833 0 111700 -389.37837 -389.37837 0.46404712 0.6800177 0.96993984 -0.25781619 -389.37837 0 111800 -389.37838 -389.37838 0.22932045 0.25767013 0.458406 -0.028114787 -389.37838 0 111900 -389.37838 -389.37838 -0.56633965 -0.55871678 -0.66693315 -0.47336902 -389.37838 0 112000 -389.37838 -389.37838 0.011878027 -0.00047604783 0.049821253 -0.013711125 -389.37838 0 112100 -389.37838 -389.37838 2.1004801e-05 -1.3571003e-05 5.0322302e-05 2.6263103e-05 -389.37838 0 112200 -389.37838 -389.37838 -4.057974e-06 -4.6881409e-06 -3.9417426e-06 -3.5440385e-06 -389.37838 0 112300 -389.37838 -389.37838 -2.9204344e-08 -3.2319851e-08 -2.8947649e-08 -2.6345532e-08 -389.37838 0 112400 -389.37838 -389.37838 2.9122819e-09 4.2148428e-09 6.740284e-09 -2.218281e-09 -389.37838 0 112471 -389.37838 -389.37838 7.076548e-10 1.578575e-09 9.557517e-11 4.4881426e-10 -389.37838 0 Loop time of 1.02288 on 1 procs for 941 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 = -389.377468059 -389.378376401 -389.378376401 Force two-norm initial, final = 0.41918 2.1453e-12 Force max component initial, final = 0.402391 1.90253e-12 Final line search alpha, max atom move = 1 1.90253e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8683 | 0.8683 | 0.8683 | 0.0 | 84.89 Neigh | 0.036861 | 0.036861 | 0.036861 | 0.0 | 3.60 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 2.85 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.09 Other | | 0.08744 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 112471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112471 -389.35806 -389.35806 127.79225 52.125495 31.869666 299.3816 -389.35806 0 112500 -389.35857 -389.35857 -11.505133 -8.6522906 -13.194583 -12.668524 -389.35857 0 112600 -389.3587 -389.3587 -0.3479884 1.0251473 -2.5218116 0.4526991 -389.3587 0 112700 -389.3587 -389.3587 0.05929344 0.055334076 0.05336185 0.069184394 -389.3587 0 112800 -389.3587 -389.3587 0.016626282 0.054524923 -0.04960922 0.044963144 -389.3587 0 112900 -389.3587 -389.3587 0.059044407 0.02395121 0.17953974 -0.026357728 -389.3587 0 112914 -389.3587 -389.3587 0.046784337 0.054066619 0.042196472 0.04408992 -389.3587 0 Loop time of 0.551368 on 1 procs for 443 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358057507 -389.358703775 -389.358703775 Force two-norm initial, final = 0.370638 0.000100967 Force max component initial, final = 0.360832 6.51779e-05 Final line search alpha, max atom move = 1 6.51779e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44958 | 0.44958 | 0.44958 | 0.0 | 81.54 Neigh | 0.038321 | 0.038321 | 0.038321 | 0.0 | 6.95 Comm | 0.016681 | 0.016681 | 0.016681 | 0.0 | 3.03 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.09 Other | | 0.04619 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 112914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112914 -389.34813 -389.34813 101.26863 22.105961 29.619462 252.08046 -389.34813 0 113000 -389.34852 -389.34852 0.93874158 -0.75978 2.2823889 1.2936159 -389.34852 0 113100 -389.34852 -389.34852 0.2210379 0.46774781 0.22097162 -0.025605744 -389.34852 0 113200 -389.34852 -389.34852 0.15720302 0.13524385 0.064730416 0.27163481 -389.34852 0 113300 -389.34852 -389.34852 0.13788007 0.15501603 0.12986471 0.12875947 -389.34852 0 113395 -389.34852 -389.34852 0.00017579178 9.9242284e-05 0.00018250433 0.00024562874 -389.34852 0 Loop time of 0.524326 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 = -389.348133509 -389.34852437 -389.34852437 Force two-norm initial, final = 0.308513 9.37042e-07 Force max component initial, final = 0.303887 2.96068e-07 Final line search alpha, max atom move = 1 2.96068e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4514 | 0.4514 | 0.4514 | 0.0 | 86.09 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 2.48 Comm | 0.014527 | 0.014527 | 0.014527 | 0.0 | 2.77 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.10 Other | | 0.04478 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 113395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113395 -389.34722 -389.34722 71.799956 -10.200054 28.947759 196.65216 -389.34722 0 113400 -389.34729 -389.34729 80.597327 27.158612 60.890056 153.74331 -389.34729 0 113500 -389.34743 -389.34743 2.5974595 2.3338925 3.7227014 1.7357845 -389.34743 0 113600 -389.34743 -389.34743 0.66593594 0.36682324 0.60367563 1.0273089 -389.34743 0 113700 -389.34743 -389.34743 0.28183563 0.48181499 -0.018519068 0.38221096 -389.34743 0 113800 -389.34743 -389.34743 -0.13363731 -0.089571357 -0.050074689 -0.26126589 -389.34743 0 113900 -389.34743 -389.34743 -0.31631 -0.41313472 -0.3118006 -0.22399467 -389.34743 0 114000 -389.34743 -389.34743 -0.33816879 -0.2852742 -0.42974539 -0.29948678 -389.34743 0 114100 -389.34743 -389.34743 -0.18573594 -0.17457425 -0.19101884 -0.19161474 -389.34743 0 114200 -389.34743 -389.34743 0.002349485 0.00087184036 0.0082538799 -0.0020772653 -389.34743 0 114300 -389.34743 -389.34743 -2.0568735e-06 -1.4451416e-05 3.9570234e-06 4.3237721e-06 -389.34743 0 114400 -389.34743 -389.34743 5.2393843e-08 2.3321858e-07 -1.5202037e-08 -6.0835016e-08 -389.34743 0 114404 -389.34743 -389.34743 -4.0002379e-07 -4.5851357e-06 1.3988898e-06 1.9861745e-06 -389.34743 0 Loop time of 1.09593 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34722239 -389.347433486 -389.347433486 Force two-norm initial, final = 0.241315 6.3084e-09 Force max component initial, final = 0.237108 5.52945e-09 Final line search alpha, max atom move = 1 5.52945e-09 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95317 | 0.95317 | 0.95317 | 0.0 | 86.97 Neigh | 0.01655 | 0.01655 | 0.01655 | 0.0 | 1.51 Comm | 0.030124 | 0.030124 | 0.030124 | 0.0 | 2.75 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.10 Other | | 0.09479 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 35 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 : 114404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114404 -389.35431 -389.35431 41.830598 -41.17365 28.337038 138.3284 -389.35431 0 114500 -389.35444 -389.35444 -2.2648276 -3.6891147 -2.6794513 -0.42591679 -389.35444 0 114600 -389.35444 -389.35444 -0.77256703 -0.58224944 -0.51903724 -1.2164144 -389.35444 0 114700 -389.35444 -389.35444 -0.84875101 -0.17115271 -0.96966453 -1.4054358 -389.35444 0 114800 -389.35444 -389.35444 0.49837203 0.85394681 0.56251706 0.078652203 -389.35444 0 114900 -389.35444 -389.35444 0.053070569 0.036564357 0.022097096 0.10055026 -389.35444 0 115000 -389.35444 -389.35444 0.10192058 0.24337858 0.07471599 -0.012332818 -389.35444 0 115100 -389.35444 -389.35444 0.14173452 0.16332744 0.15741737 0.10445873 -389.35444 0 115200 -389.35444 -389.35444 0.00052424874 -0.0019205401 0.0053122246 -0.0018189383 -389.35444 0 115300 -389.35444 -389.35444 2.5622845e-05 3.2030263e-06 2.768958e-05 4.5975929e-05 -389.35444 0 115323 -389.35444 -389.35444 -4.3568804e-05 -2.5811877e-05 4.5094561e-06 -0.00010940399 -389.35444 0 Loop time of 1.00793 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354307891 -389.354440602 -389.354440602 Force two-norm initial, final = 0.180285 1.36002e-07 Force max component initial, final = 0.166805 1.31912e-07 Final line search alpha, max atom move = 1 1.31912e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87441 | 0.87441 | 0.87441 | 0.0 | 86.75 Neigh | 0.016658 | 0.016658 | 0.016658 | 0.0 | 1.65 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 2.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.10 Other | | 0.08765 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 115323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115323 -389.36785 -389.36785 14.59944 -66.117191 27.589416 82.326095 -389.36785 0 115400 -389.36798 -389.36798 -0.70951373 -6.0758582 -0.58343798 4.5307549 -389.36798 0 115500 -389.36799 -389.36799 -0.084430188 -0.066676582 -0.09587675 -0.090737233 -389.36799 0 115600 -389.36799 -389.36799 0.0016389228 -0.0011422033 0.0030791482 0.0029798236 -389.36799 0 115679 -389.36799 -389.36799 -1.0904071e-06 -9.1176451e-07 -9.5018624e-07 -1.4092706e-06 -389.36799 0 Loop time of 0.381028 on 1 procs for 356 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367852261 -389.367985076 -389.367985076 Force two-norm initial, final = 0.137939 3.72039e-08 Force max component initial, final = 0.0992805 7.95036e-09 Final line search alpha, max atom move = 1 7.95036e-09 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33362 | 0.33362 | 0.33362 | 0.0 | 87.56 Neigh | 0.0034435 | 0.0034435 | 0.0034435 | 0.0 | 0.90 Comm | 0.010504 | 0.010504 | 0.010504 | 0.0 | 2.76 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.03303 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 115679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115679 -389.38568 -389.38568 -7.5908313 -82.350832 26.766276 32.812062 -389.38568 0 115700 -389.38584 -389.38584 0.92540364 4.2470852 -1.8575533 0.38667904 -389.38584 0 115800 -389.38584 -389.38584 0.0083401874 0.45850862 -0.57648703 0.14299897 -389.38584 0 115900 -389.38584 -389.38584 0.044971173 0.25785136 -0.032050944 -0.090886892 -389.38584 0 116000 -389.38584 -389.38584 0.015669461 -0.048873318 0.061445137 0.034436565 -389.38584 0 116100 -389.38584 -389.38584 0.012532054 0.012456702 0.014931164 0.010208296 -389.38584 0 116200 -389.38584 -389.38584 9.0330463e-06 4.5982238e-06 5.7662964e-06 1.6734619e-05 -389.38584 0 116300 -389.38584 -389.38584 2.4305454e-09 3.2554209e-09 2.5036565e-09 1.5325588e-09 -389.38584 0 116329 -389.38584 -389.38584 -2.3231721e-09 -2.0223444e-09 -1.4388065e-09 -3.5083656e-09 -389.38584 0 Loop time of 0.724458 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38568302 -389.385843174 -389.385843174 Force two-norm initial, final = 0.121036 5.54691e-12 Force max component initial, final = 0.099312 4.23065e-12 Final line search alpha, max atom move = 1 4.23065e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6324 | 0.6324 | 0.6324 | 0.0 | 87.29 Neigh | 0.0079165 | 0.0079165 | 0.0079165 | 0.0 | 1.09 Comm | 0.01964 | 0.01964 | 0.01964 | 0.0 | 2.71 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.06367 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 14 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 : 116329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116329 -389.40492 -389.40492 -23.515232 -89.700169 26.318791 -7.1643186 -389.40492 0 116400 -389.40508 -389.40508 -0.0062229401 -0.016629146 -0.015987797 0.013948123 -389.40508 0 116500 -389.40508 -389.40508 -0.0032431774 -0.0035920984 -0.0030005932 -0.0031368405 -389.40508 0 116600 -389.40508 -389.40508 -1.5151855e-06 -9.3197734e-06 6.9358598e-07 4.0806309e-06 -389.40508 0 116700 -389.40508 -389.40508 2.5230797e-06 2.604202e-06 3.0890499e-06 1.8759872e-06 -389.40508 0 116800 -389.40508 -389.40508 -6.571623e-09 -9.6250743e-09 -3.0718072e-09 -7.0179876e-09 -389.40508 0 116821 -389.40508 -389.40508 -5.26892e-09 -6.0546518e-09 -3.9362339e-09 -5.8158743e-09 -389.40508 0 Loop time of 0.548316 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404917345 -389.405084965 -389.405084965 Force two-norm initial, final = 0.122147 1.19175e-11 Force max component initial, final = 0.108173 7.30219e-12 Final line search alpha, max atom move = 1 7.30219e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48156 | 0.48156 | 0.48156 | 0.0 | 87.83 Neigh | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 0.49 Comm | 0.014854 | 0.014854 | 0.014854 | 0.0 | 2.71 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.10 Other | | 0.04857 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 116821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116821 -389.42204 -389.42204 -29.52542 -85.094124 28.039916 -31.522053 -389.42204 0 116900 -389.42217 -389.42217 0.45988001 0.088673166 0.58411272 0.70685416 -389.42217 0 117000 -389.42217 -389.42217 0.0062606742 0.20505573 -0.40382203 0.21754832 -389.42217 0 117100 -389.42217 -389.42217 -0.22971506 -0.089912519 -0.3725255 -0.22670716 -389.42217 0 117200 -389.42217 -389.42217 0.013313596 0.14547598 -0.016973337 -0.088561856 -389.42217 0 117300 -389.42217 -389.42217 0.00091923154 0.0009238109 0.00090057147 0.00093331226 -389.42217 0 117400 -389.42217 -389.42217 -7.2743643e-05 -7.9289015e-05 -7.1690261e-05 -6.7251654e-05 -389.42217 0 117500 -389.42217 -389.42217 5.2546856e-08 5.7496866e-08 4.7667345e-08 5.2476358e-08 -389.42217 0 117593 -389.42217 -389.42217 2.9556472e-09 1.272591e-10 7.9898932e-11 8.6597836e-09 -389.42217 0 Loop time of 0.820179 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 = energy tolerance Energy initial, next-to-last, final = -389.422037091 -389.42216656 -389.42216656 Force two-norm initial, final = 0.120891 1.24015e-11 Force max component initial, final = 0.102614 1.04424e-11 Final line search alpha, max atom move = 1 1.04424e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72412 | 0.72412 | 0.72412 | 0.0 | 88.29 Neigh | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 2.67 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.0724 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 117593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117593 -389.43314 -389.43314 -23.418272 -67.923305 33.900576 -36.232085 -389.43314 0 117600 -389.43318 -389.43318 -3.4841285 -4.2561511 -3.2252274 -2.9710069 -389.43318 0 117700 -389.43319 -389.43319 -0.37151426 -0.57893692 -0.42952518 -0.10608067 -389.43319 0 117800 -389.43319 -389.43319 -0.023362835 -0.03472277 -0.022950256 -0.012415478 -389.43319 0 117900 -389.43319 -389.43319 -0.033822416 -0.049105574 -0.037119923 -0.015241752 -389.43319 0 117934 -389.43319 -389.43319 -0.0032711845 -0.0028732873 -0.0043410228 -0.0025992434 -389.43319 0 Loop time of 0.381789 on 1 procs for 341 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43313614 -389.433193632 -389.433193632 Force two-norm initial, final = 0.104144 1.41086e-05 Force max component initial, final = 0.0819035 5.23387e-06 Final line search alpha, max atom move = 1 5.23387e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33349 | 0.33349 | 0.33349 | 0.0 | 87.35 Neigh | 0.003551 | 0.003551 | 0.003551 | 0.0 | 0.93 Comm | 0.010407 | 0.010407 | 0.010407 | 0.0 | 2.73 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.10 Other | | 0.03388 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 117934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117934 -389.43431 -389.43431 -6.6166882 -42.849054 44.234127 -21.235138 -389.43431 0 118000 -389.43431 -389.43431 -1.3918863 -2.3760842 -1.3168785 -0.48269628 -389.43431 0 118100 -389.43431 -389.43431 -0.26966169 0.1236615 -0.50000695 -0.4326396 -389.43431 0 118200 -389.43431 -389.43431 -0.12605855 -0.29925379 0.01754612 -0.096467992 -389.43431 0 118300 -389.43431 -389.43431 -0.0097311858 0.054772611 0.018149857 -0.10211603 -389.43431 0 118342 -389.43431 -389.43431 0.058389111 0.060554377 0.042393266 0.072219691 -389.43431 0 Loop time of 0.449288 on 1 procs for 408 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 = -389.434306004 -389.434312433 -389.434312433 Force two-norm initial, final = 0.0785904 0.000124692 Force max component initial, final = 0.0533364 8.70819e-05 Final line search alpha, max atom move = 1 8.70819e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39612 | 0.39612 | 0.39612 | 0.0 | 88.17 Neigh | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.18 Comm | 0.011953 | 0.011953 | 0.011953 | 0.0 | 2.66 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.11 Other | | 0.03986 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 118342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118342 -389.42215 -389.42215 18.661729 -15.874104 59.057639 12.801652 -389.42215 0 118400 -389.42221 -389.42221 0.95115163 1.2468437 0.71798108 0.8886301 -389.42221 0 118500 -389.42221 -389.42221 0.025185835 -0.45659274 -0.058121582 0.59027182 -389.42221 0 118600 -389.42221 -389.42221 0.00088998175 0.0051996438 0.0028110472 -0.0053407458 -389.42221 0 118700 -389.42221 -389.42221 -3.6088882e-07 -4.5662651e-06 6.9450232e-06 -3.4614245e-06 -389.42221 0 118753 -389.42221 -389.42221 -1.3635124e-08 -3.2115565e-07 3.9051022e-07 -1.1025994e-07 -389.42221 0 Loop time of 0.452251 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422148817 -389.422209574 -389.422209574 Force two-norm initial, final = 0.0801735 1.37492e-09 Force max component initial, final = 0.0712094 4.70838e-10 Final line search alpha, max atom move = 1 4.70838e-10 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39928 | 0.39928 | 0.39928 | 0.0 | 88.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012102 | 0.012102 | 0.012102 | 0.0 | 2.68 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.11 Other | | 0.04029 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 118753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118753 -389.39433 -389.39433 49.181077 5.7102896 77.680296 64.152645 -389.39433 0 118800 -389.39465 -389.39465 -1.6069558 -1.8108156 -1.5608347 -1.4492172 -389.39465 0 118900 -389.39465 -389.39465 -0.014915228 0.15250312 -0.077950667 -0.11929814 -389.39465 0 119000 -389.39465 -389.39465 0.0010344747 -0.020004325 0.014125463 0.0089822868 -389.39465 0 119100 -389.39465 -389.39465 4.4500173e-05 7.3172957e-05 3.2037937e-05 2.8289626e-05 -389.39465 0 119200 -389.39465 -389.39465 -5.7153599e-08 -2.1202158e-08 2.3169499e-08 -1.7342814e-07 -389.39465 0 119300 -389.39465 -389.39465 8.2238509e-09 1.4937694e-08 3.4293215e-10 9.3909269e-09 -389.39465 0 119355 -389.39465 -389.39465 -4.015855e-09 -3.5343825e-09 -6.9371597e-09 -1.5760228e-09 -389.39465 0 Loop time of 0.675117 on 1 procs for 602 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394329701 -389.394654994 -389.394654994 Force two-norm initial, final = 0.136069 9.67174e-12 Force max component initial, final = 0.0936668 8.36473e-12 Final line search alpha, max atom move = 1 8.36473e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59111 | 0.59111 | 0.59111 | 0.0 | 87.56 Neigh | 0.0055268 | 0.0055268 | 0.0055268 | 0.0 | 0.82 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.71 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05931 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 119355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119355 -389.3501 -389.3501 83.615917 18.896384 99.372835 132.57853 -389.3501 0 119400 -389.351 -389.351 19.875335 29.961221 14.416747 15.248035 -389.351 0 119500 -389.35102 -389.35102 0.1026696 0.081092321 -0.17677689 0.40369338 -389.35102 0 119600 -389.35102 -389.35102 -0.08024676 -0.27777921 0.044125655 -0.0070867216 -389.35102 0 119700 -389.35102 -389.35102 0.22086322 0.30058635 0.20747642 0.1545269 -389.35102 0 119759 -389.35102 -389.35102 -0.0021360771 0.0043098941 0.0034019356 -0.014120061 -389.35102 0 Loop time of 0.457316 on 1 procs for 404 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 = -389.350101814 -389.351023729 -389.351023729 Force two-norm initial, final = 0.223637 3.94574e-05 Force max component initial, final = 0.159877 1.70278e-05 Final line search alpha, max atom move = 1 1.70278e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38256 | 0.38256 | 0.38256 | 0.0 | 83.65 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 4.94 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 2.92 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.03824 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 119759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119759 -389.29083 -389.29083 127.77952 39.960147 123.12851 220.24991 -389.29083 0 119800 -389.29278 -389.29278 4.7601103 5.5678341 4.5653591 4.1471375 -389.29278 0 119900 -389.29284 -389.29284 -0.40565725 -0.46213333 -0.041351336 -0.7134871 -389.29284 0 120000 -389.29285 -389.29285 0.027718303 0.029849985 0.040033945 0.01327098 -389.29285 0 120100 -389.29285 -389.29285 -0.014996646 -0.026456274 0.015627582 -0.034161246 -389.29285 0 120200 -389.29285 -389.29285 6.0680018e-06 5.7582468e-06 6.4682356e-06 5.977523e-06 -389.29285 0 120300 -389.29285 -389.29285 4.3666798e-08 7.7181584e-08 1.4236499e-07 -8.8546176e-08 -389.29285 0 120302 -389.29285 -389.29285 -2.869683e-08 -2.72842e-08 -3.1684521e-08 -2.7121769e-08 -389.29285 0 Loop time of 0.637023 on 1 procs for 543 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 = -389.290833949 -389.292845809 -389.292845809 Force two-norm initial, final = 0.337249 7.06503e-11 Force max component initial, final = 0.265644 3.82187e-11 Final line search alpha, max atom move = 1 3.82187e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54345 | 0.54345 | 0.54345 | 0.0 | 85.31 Neigh | 0.020307 | 0.020307 | 0.020307 | 0.0 | 3.19 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 2.77 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05484 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 120302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120302 -389.22062 -389.22062 183.42369 80.624617 146.78948 322.85696 -389.22062 0 120400 -389.22434 -389.22434 12.617812 20.882512 8.2607316 8.7101932 -389.22434 0 120500 -389.22436 -389.22436 -0.42904452 0.48554927 0.36011997 -2.1328028 -389.22436 0 120600 -389.22436 -389.22436 -0.86927879 -0.80051523 -0.41488632 -1.3924348 -389.22436 0 120700 -389.22436 -389.22436 -0.78627896 -0.75354089 -0.82815942 -0.77713659 -389.22436 0 120800 -389.22436 -389.22436 0.10466818 0.074530686 0.087225902 0.15224795 -389.22436 0 120900 -389.22436 -389.22436 -0.025049171 0.0088705106 -0.028746748 -0.055271274 -389.22436 0 121000 -389.22436 -389.22436 -0.002506832 0.022029576 -0.042132274 0.012582202 -389.22436 0 121100 -389.22436 -389.22436 -0.0020815259 -0.00015980714 -0.0024651886 -0.0036195819 -389.22436 0 121200 -389.22436 -389.22436 -5.743735e-07 3.0829931e-06 -8.5700841e-06 3.7639705e-06 -389.22436 0 121300 -389.22436 -389.22436 3.8141179e-08 2.7673235e-07 -3.489912e-07 1.8668238e-07 -389.22436 0 121400 -389.22436 -389.22436 -7.2243576e-08 -2.7437467e-08 -1.3518217e-07 -5.4111093e-08 -389.22436 0 121500 -389.22436 -389.22436 -1.037641e-08 -6.0431628e-09 -2.7889027e-08 2.8029581e-09 -389.22436 0 121502 -389.22436 -389.22436 -5.0806634e-10 -8.1539015e-10 1.2799008e-09 -1.9887097e-09 -389.22436 0 Loop time of 1.30225 on 1 procs for 1200 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 = -389.220617155 -389.224360217 -389.224360217 Force two-norm initial, final = 0.47288 8.07595e-12 Force max component initial, final = 0.389501 2.39922e-12 Final line search alpha, max atom move = 1 2.39922e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 85.92 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 2.72 Comm | 0.036037 | 0.036037 | 0.036037 | 0.0 | 2.77 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0013268 | 0.0013268 | 0.0013268 | 0.0 | 0.10 Other | | 0.1103 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 121502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121502 -389.14655 -389.14655 244.96794 137.42409 166.98148 430.49824 -389.14655 0 121600 -389.15262 -389.15262 -2.3782782 2.145614 2.7585327 -12.038981 -389.15262 0 121700 -389.15266 -389.15266 -1.1381969 -3.2874323 -1.0547784 0.92761997 -389.15266 0 121800 -389.15266 -389.15266 -0.47309148 -0.604026 -0.39651324 -0.4187352 -389.15266 0 121900 -389.15266 -389.15266 -0.069191618 0.077576885 -0.18016729 -0.10498445 -389.15266 0 122000 -389.15266 -389.15266 -0.15543219 -0.13994067 -0.17630854 -0.15004736 -389.15266 0 122100 -389.15266 -389.15266 -0.10657185 -0.16606825 -0.042890775 -0.11075654 -389.15266 0 122200 -389.15266 -389.15266 -0.061174616 -0.18830041 0.078557619 -0.073781053 -389.15266 0 122300 -389.15266 -389.15266 -0.0017261794 0.001389336 -0.0027736797 -0.0037941945 -389.15266 0 122400 -389.15266 -389.15266 3.2994521e-05 3.4620275e-05 2.7277216e-05 3.708607e-05 -389.15266 0 122500 -389.15266 -389.15266 -2.0483134e-06 -2.1302756e-06 -1.7084815e-06 -2.306183e-06 -389.15266 0 122516 -389.15266 -389.15266 1.2872592e-09 7.2084679e-08 3.3848087e-08 -1.0207099e-07 -389.15266 0 Loop time of 1.1497 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.146546659 -389.152663013 -389.152663013 Force two-norm initial, final = 0.618631 3.44079e-10 Force max component initial, final = 0.51957 1.2319e-10 Final line search alpha, max atom move = 1 1.2319e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9848 | 0.9848 | 0.9848 | 0.0 | 85.66 Neigh | 0.033367 | 0.033367 | 0.033367 | 0.0 | 2.90 Comm | 0.031662 | 0.031662 | 0.031662 | 0.0 | 2.75 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.10 Other | | 0.09851 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 73 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 : 122516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122516 -389.07812 -389.07812 304.79275 204.77137 179.58136 530.02552 -389.07812 0 122600 -389.08672 -389.08672 1.2887516 7.4017418 0.71930985 -4.2547969 -389.08672 0 122700 -389.08692 -389.08692 2.054103 2.9874443 1.8186311 1.3562337 -389.08692 0 122800 -389.08692 -389.08692 1.6608197 2.5256381 2.3187715 0.13804949 -389.08692 0 122900 -389.08693 -389.08693 0.58759802 0.74798786 1.2823876 -0.26758136 -389.08693 0 123000 -389.08693 -389.08693 0.24060188 -0.026976553 0.73071325 0.018068944 -389.08693 0 123100 -389.08693 -389.08693 0.25263826 0.028548346 0.18982757 0.53953887 -389.08693 0 123200 -389.08693 -389.08693 0.079371162 0.16715177 0.12299724 -0.052035525 -389.08693 0 123300 -389.08693 -389.08693 0.00079666843 0.0010617015 8.1964103e-05 0.0012463397 -389.08693 0 123400 -389.08693 -389.08693 1.9197844e-05 -4.661388e-05 0.00019884844 -9.4641027e-05 -389.08693 0 123460 -389.08693 -389.08693 2.0688287e-06 2.0083635e-06 2.0293997e-06 2.168723e-06 -389.08693 0 Loop time of 1.05178 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 = -389.07812238 -389.086925984 -389.086925984 Force two-norm initial, final = 0.757535 4.96818e-09 Force max component initial, final = 0.640055 2.61896e-09 Final line search alpha, max atom move = 1 2.61896e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88198 | 0.88198 | 0.88198 | 0.0 | 83.86 Neigh | 0.051264 | 0.051264 | 0.051264 | 0.0 | 4.87 Comm | 0.03011 | 0.03011 | 0.03011 | 0.0 | 2.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.09 Other | | 0.08729 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 105 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 : 123460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123460 -389.0253 -389.0253 352.8355 273.27278 180.55591 604.67781 -389.0253 0 123500 -389.03538 -389.03538 71.614129 66.329371 96.387977 52.125037 -389.03538 0 123600 -389.03622 -389.03622 4.4365298 -13.482041 16.387043 10.404587 -389.03622 0 123700 -389.03623 -389.03623 3.2935897 3.1874244 3.9357529 2.7575919 -389.03623 0 123800 -389.03624 -389.03624 0.72838241 -1.4953772 1.9207754 1.7597491 -389.03624 0 123900 -389.03624 -389.03624 0.18081408 0.15920089 0.23237937 0.15086197 -389.03624 0 124000 -389.03624 -389.03624 0.0027591365 0.010285311 0.0061084509 -0.0081163523 -389.03624 0 124100 -389.03624 -389.03624 -3.0398658e-05 -3.1606331e-05 -3.3085521e-05 -2.6504123e-05 -389.03624 0 124200 -389.03624 -389.03624 -4.1357767e-09 2.3383408e-07 -2.1951147e-07 -2.6729942e-08 -389.03624 0 124294 -389.03624 -389.03624 -2.3668896e-09 1.4984374e-09 6.797231e-10 -9.2788293e-09 -389.03624 0 Loop time of 0.977857 on 1 procs for 834 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 = -389.025298808 -389.036236722 -389.036236722 Force two-norm initial, final = 0.866985 1.82917e-11 Force max component initial, final = 0.730752 1.12136e-11 Final line search alpha, max atom move = 1 1.12136e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80846 | 0.80846 | 0.80846 | 0.0 | 82.68 Neigh | 0.058236 | 0.058236 | 0.058236 | 0.0 | 5.96 Comm | 0.028645 | 0.028645 | 0.028645 | 0.0 | 2.93 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08147 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 108 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 : 124294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124294 -388.99495 -388.99495 377.55985 328.45998 167.6752 636.54438 -388.99495 0 124300 -389.00111 -389.00111 17.689166 60.223759 -43.59656 36.440299 -389.00111 0 124400 -389.00619 -389.00619 4.3352165 -3.8038414 13.654938 3.1545527 -389.00619 0 124500 -389.00625 -389.00625 3.72952 4.1430771 7.6090343 -0.56355132 -389.00625 0 124600 -389.00627 -389.00627 3.095784 1.2165395 6.9886342 1.0821783 -389.00627 0 124700 -389.00628 -389.00628 -0.17682419 -0.73131603 -0.18949539 0.39033885 -389.00628 0 124800 -389.00628 -389.00628 0.017988906 0.0080246428 -0.0073253741 0.05326745 -389.00628 0 124900 -389.00628 -389.00628 0.0017467208 -0.0098501516 0.0059071091 0.0091832049 -389.00628 0 125000 -389.00628 -389.00628 0.00070819821 0.00070307197 0.00072987493 0.00069164774 -389.00628 0 125100 -389.00628 -389.00628 1.0669922e-09 1.2296126e-07 3.5444721e-08 -1.5520501e-07 -389.00628 0 125162 -389.00628 -389.00628 -6.0553341e-09 5.4023326e-09 -1.4326012e-08 -9.2423232e-09 -389.00628 0 Loop time of 0.999286 on 1 procs for 868 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 = -388.994954272 -389.00628034 -389.00628034 Force two-norm initial, final = 0.921175 2.30209e-11 Force max component initial, final = 0.76995 1.7346e-11 Final line search alpha, max atom move = 1 1.7346e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82133 | 0.82133 | 0.82133 | 0.0 | 82.19 Neigh | 0.064919 | 0.064919 | 0.064919 | 0.0 | 6.50 Comm | 0.029554 | 0.029554 | 0.029554 | 0.0 | 2.96 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.09 Other | | 0.08235 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125162 -388.98736 -388.98736 371.01884 355.24298 142.64129 615.17224 -388.98736 0 125200 -388.99613 -388.99613 -50.924148 -176.13135 15.811543 7.5473613 -388.99613 0 125300 -388.99688 -388.99688 1.9270497 5.0283103 -0.85426443 1.6071032 -388.99688 0 125400 -388.99689 -388.99689 1.6669446 3.2231183 1.6403869 0.13732851 -388.99689 0 125500 -388.99689 -388.99689 1.1895789 3.6869947 0.54252344 -0.66078142 -388.99689 0 125600 -388.9969 -388.9969 -0.11015462 -0.59137569 -0.12632531 0.38723715 -388.9969 0 125700 -388.9969 -388.9969 -0.26286625 -0.26230902 -0.27005139 -0.25623833 -388.9969 0 125800 -388.9969 -388.9969 0.32607155 0.28420989 0.30361029 0.39039448 -388.9969 0 125900 -388.9969 -388.9969 -0.0022731389 0.051592564 -0.015826023 -0.042585958 -388.9969 0 125976 -388.9969 -388.9969 0.00055443417 0.00071176115 0.0010812754 -0.00012973406 -388.9969 0 Loop time of 0.968615 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987356816 -388.996896483 -388.996896483 Force two-norm initial, final = 0.902403 2.2883e-06 Force max component initial, final = 0.7448 1.31047e-06 Final line search alpha, max atom move = 1 1.31047e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81192 | 0.81192 | 0.81192 | 0.0 | 83.82 Neigh | 0.044677 | 0.044677 | 0.044677 | 0.0 | 4.61 Comm | 0.028053 | 0.028053 | 0.028053 | 0.0 | 2.90 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.09 Other | | 0.0829 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 125976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125976 -388.99634 -388.99634 334.65891 347.04017 110.83931 546.09724 -388.99634 0 126000 -389.00183 -389.00183 -4.7728132 4.6983437 -17.350331 -1.6664522 -389.00183 0 126100 -389.00293 -389.00293 -3.1672972 9.4547536 -15.097017 -3.8596281 -389.00293 0 126200 -389.00294 -389.00294 0.010646416 0.81747522 -0.87118682 0.085650846 -389.00294 0 126300 -389.00295 -389.00295 -0.93944792 -1.0682709 -1.0884858 -0.66158714 -389.00295 0 126400 -389.00295 -389.00295 -0.10784523 -0.14975632 -0.12154802 -0.052231348 -389.00295 0 126441 -389.00295 -389.00295 0.0022857749 -0.018902019 -0.015793107 0.041552451 -389.00295 0 Loop time of 0.521422 on 1 procs for 465 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 = -388.996338697 -389.002945446 -389.002945446 Force two-norm initial, final = 0.814299 8.08354e-05 Force max component initial, final = 0.661742 5.03527e-05 Final line search alpha, max atom move = 1 5.03527e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42468 | 0.42468 | 0.42468 | 0.0 | 81.45 Neigh | 0.038354 | 0.038354 | 0.038354 | 0.0 | 7.36 Comm | 0.015691 | 0.015691 | 0.015691 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.09 Other | | 0.0421 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 126441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126441 -389.01357 -389.01357 277.9264 308.86012 78.270799 446.64829 -389.01357 0 126500 -389.01732 -389.01732 35.79219 29.954307 47.057267 30.364998 -389.01732 0 126600 -389.01744 -389.01744 0.15233755 -0.061180492 0.32337338 0.19481978 -389.01744 0 126700 -389.01745 -389.01745 0.036405632 -0.003141361 0.054121081 0.058237176 -389.01745 0 126800 -389.01745 -389.01745 -6.7779364e-05 0.005783601 -0.0079976908 0.0020107516 -389.01745 0 126900 -389.01745 -389.01745 -0.00038079204 -0.0010882732 0.00093961119 -0.00099371406 -389.01745 0 127000 -389.01745 -389.01745 -7.9751271e-09 3.6053833e-07 3.1245096e-08 -4.157088e-07 -389.01745 0 127100 -389.01745 -389.01745 -1.7534548e-09 -1.6963516e-08 -5.1292266e-09 1.6832378e-08 -389.01745 0 127130 -389.01745 -389.01745 1.4428865e-09 9.1866136e-10 3.3818872e-09 2.8110826e-11 -389.01745 0 Loop time of 0.769333 on 1 procs for 689 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 = -389.013571362 -389.017445927 -389.017445927 Force two-norm initial, final = 0.678589 8.09268e-12 Force max component initial, final = 0.541617 4.10395e-12 Final line search alpha, max atom move = 1 4.10395e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65388 | 0.65388 | 0.65388 | 0.0 | 84.99 Neigh | 0.027047 | 0.027047 | 0.027047 | 0.0 | 3.52 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 2.83 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06574 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 50 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 : 127130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127130 -389.03207 -389.03207 209.44647 248.66575 48.038749 331.63491 -389.03207 0 127200 -389.03393 -389.03393 -2.3993047 -4.6203554 -1.3773118 -1.2002468 -389.03393 0 127300 -389.03399 -389.03399 -0.25795949 0.20652752 -1.1216237 0.1412177 -389.03399 0 127400 -389.03399 -389.03399 0.87005783 0.071800614 0.77492984 1.763443 -389.03399 0 127500 -389.03399 -389.03399 -0.012218924 -0.49818724 0.17891115 0.28261932 -389.03399 0 127600 -389.03399 -389.03399 -0.00093487228 0.024047835 -0.0032653238 -0.023587128 -389.03399 0 127700 -389.03399 -389.03399 8.0043295e-05 -2.9197644e-05 -6.6505283e-05 0.00033583281 -389.03399 0 127800 -389.03399 -389.03399 8.9633522e-05 5.0137669e-05 0.00021282399 5.938905e-06 -389.03399 0 127881 -389.03399 -389.03399 1.0536045e-07 1.1959388e-07 1.6576385e-07 3.0723624e-08 -389.03399 0 Loop time of 0.845249 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 = -389.032070573 -389.033991749 -389.033991749 Force two-norm initial, final = 0.515119 1.67723e-09 Force max component initial, final = 0.402362 4.35043e-10 Final line search alpha, max atom move = 1 4.35043e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71141 | 0.71141 | 0.71141 | 0.0 | 84.17 Neigh | 0.036731 | 0.036731 | 0.036731 | 0.0 | 4.35 Comm | 0.024067 | 0.024067 | 0.024067 | 0.0 | 2.85 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.07209 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 78 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 : 127881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127881 -389.04695 -389.04695 136.53857 175.32797 21.093304 213.19444 -389.04695 0 127900 -389.04755 -389.04755 65.766235 75.971205 106.59754 14.729958 -389.04755 0 128000 -389.04769 -389.04769 -0.084032127 -0.23384093 -0.42087832 0.40262287 -389.04769 0 128100 -389.04769 -389.04769 -0.13420961 -0.2330301 -0.063730086 -0.10586866 -389.04769 0 128200 -389.04769 -389.04769 -0.010227899 -0.021937747 0.010876341 -0.019622292 -389.04769 0 128300 -389.04769 -389.04769 8.842341e-06 8.9241486e-06 8.909941e-06 8.6929335e-06 -389.04769 0 128400 -389.04769 -389.04769 -4.0346776e-08 -4.9553053e-08 -2.2812718e-08 -4.8674557e-08 -389.04769 0 128409 -389.04769 -389.04769 2.6676522e-08 2.6320909e-08 2.9759056e-08 2.39496e-08 -389.04769 0 Loop time of 0.601066 on 1 procs for 528 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 = -389.046945037 -389.047691214 -389.047691214 Force two-norm initial, final = 0.341294 5.84163e-11 Force max component initial, final = 0.258756 3.61313e-11 Final line search alpha, max atom move = 1 3.61313e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5099 | 0.5099 | 0.5099 | 0.0 | 84.83 Neigh | 0.022083 | 0.022083 | 0.022083 | 0.0 | 3.67 Comm | 0.016989 | 0.016989 | 0.016989 | 0.0 | 2.83 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.10 Other | | 0.05138 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 128409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128409 -389.05518 -389.05518 65.88938 98.641147 -2.3490886 101.37608 -389.05518 0 128500 -389.05535 -389.05535 1.488 0.89679409 0.63863973 2.9285663 -389.05535 0 128600 -389.05535 -389.05535 1.1301962 0.31671646 2.3497764 0.72409581 -389.05535 0 128700 -389.05535 -389.05535 0.51995413 1.3482582 -0.098533616 0.31013782 -389.05535 0 128800 -389.05535 -389.05535 0.08250414 0.019570737 -0.033717051 0.26165873 -389.05535 0 128900 -389.05535 -389.05535 5.6202904e-06 1.6274744e-05 1.7304117e-05 -1.671799e-05 -389.05535 0 129000 -389.05535 -389.05535 2.9753807e-06 4.1558856e-06 2.1097273e-06 2.6605293e-06 -389.05535 0 129100 -389.05535 -389.05535 2.8783446e-09 -9.4092883e-10 8.4734075e-09 1.1025551e-09 -389.05535 0 129102 -389.05535 -389.05535 -4.5357357e-09 -3.0635142e-09 -2.5607289e-09 -7.9829641e-09 -389.05535 0 Loop time of 0.744915 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 = -389.055182063 -389.055348324 -389.055348324 Force two-norm initial, final = 0.174051 1.11306e-11 Force max component initial, final = 0.123069 9.69128e-12 Final line search alpha, max atom move = 1 9.69128e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64787 | 0.64787 | 0.64787 | 0.0 | 86.97 Neigh | 0.011137 | 0.011137 | 0.011137 | 0.0 | 1.50 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 2.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.10 Other | | 0.06465 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 129102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129102 -389.05535 -389.05535 -1.7556657 21.838524 -23.674543 -3.4309786 -389.05535 0 129200 -389.05535 -389.05535 -0.00047439854 0.016744379 -0.0078006274 -0.010366947 -389.05535 0 129264 -389.05535 -389.05535 0.00049695983 0.0010412486 0.00033250933 0.00011712156 -389.05535 0 Loop time of 0.183428 on 1 procs for 162 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 = -389.055349588 -389.05535081 -389.05535081 Force two-norm initial, final = 0.0393386 1.36387e-06 Force max component initial, final = 0.0287435 1.26414e-06 Final line search alpha, max atom move = 1 1.26414e-06 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16097 | 0.16097 | 0.16097 | 0.0 | 87.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050161 | 0.0050161 | 0.0050161 | 0.0 | 2.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.09 Other | | 0.01726 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 129264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129264 -389.04737 -389.04737 -68.304268 -54.80174 -44.623538 -105.48753 -389.04737 0 129300 -389.04754 -389.04754 1.4432617 1.1686168 1.2955186 1.8656498 -389.04754 0 129400 -389.04754 -389.04754 2.9745785 2.4662566 5.2707594 1.1867195 -389.04754 0 129500 -389.04754 -389.04754 1.0084411 -0.14452619 1.9156818 1.2541676 -389.04754 0 129600 -389.04755 -389.04755 0.61792643 0.77619121 1.2773346 -0.19974653 -389.04755 0 129700 -389.04755 -389.04755 -0.18413307 -0.010469926 -0.28612836 -0.25580091 -389.04755 0 129800 -389.04755 -389.04755 -0.22553566 -0.20383999 -0.066172313 -0.40659466 -389.04755 0 129900 -389.04755 -389.04755 -0.025574193 -0.051918585 -0.040057302 0.015253307 -389.04755 0 129963 -389.04755 -389.04755 0.062979463 0.11222267 0.023427877 0.053287844 -389.04755 0 Loop time of 0.785848 on 1 procs for 699 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 = -389.047367405 -389.047547562 -389.047547562 Force two-norm initial, final = 0.156935 0.000168742 Force max component initial, final = 0.128073 0.000136237 Final line search alpha, max atom move = 1 0.000136237 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67504 | 0.67504 | 0.67504 | 0.0 | 85.90 Neigh | 0.018799 | 0.018799 | 0.018799 | 0.0 | 2.39 Comm | 0.021869 | 0.021869 | 0.021869 | 0.0 | 2.78 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.10 Other | | 0.0692 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 129963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129963 -389.03251 -389.03251 -135.69086 -131.02974 -66.899179 -209.14367 -389.03251 0 130000 -389.03321 -389.03321 -4.0118854 -9.91871 -5.3463086 3.2293624 -389.03321 0 130100 -389.03326 -389.03326 -0.7565907 1.6468954 -0.60231146 -3.314356 -389.03326 0 130200 -389.03326 -389.03326 -2.2716387 -2.8363375 -2.7647846 -1.213794 -389.03326 0 130300 -389.03326 -389.03326 -0.096813985 0.2045954 -0.52915924 0.034121885 -389.03326 0 130400 -389.03326 -389.03326 -0.097277116 -0.21113655 -0.1719642 0.091269403 -389.03326 0 130500 -389.03326 -389.03326 -0.070415609 -0.050351259 -0.050712712 -0.11018285 -389.03326 0 130600 -389.03326 -389.03326 -0.011273913 0.040346657 -0.072690827 -0.0014775691 -389.03326 0 130700 -389.03326 -389.03326 0.0010009683 -3.8322189e-05 0.0006544199 0.0023868071 -389.03326 0 130800 -389.03326 -389.03326 0.00012148345 -9.0501301e-05 0.00017108009 0.00028387158 -389.03326 0 130900 -389.03326 -389.03326 -4.4589551e-06 -6.5681604e-06 -4.9791179e-06 -1.8295871e-06 -389.03326 0 130978 -389.03326 -389.03326 1.0951433e-09 5.2198283e-09 1.9345395e-09 -3.8689378e-09 -389.03326 0 Loop time of 1.09549 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 = -389.032513667 -389.03326368 -389.03326368 Force two-norm initial, final = 0.315858 1.39861e-11 Force max component initial, final = 0.253894 6.33561e-12 Final line search alpha, max atom move = 1 6.33561e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94841 | 0.94841 | 0.94841 | 0.0 | 86.57 Neigh | 0.019263 | 0.019263 | 0.019263 | 0.0 | 1.76 Comm | 0.030501 | 0.030501 | 0.030501 | 0.0 | 2.78 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.10 Other | | 0.09596 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 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 : 130978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130978 -389.0136 -389.0136 -204.77287 -205.56007 -91.616684 -317.14184 -389.0136 0 131000 -389.01517 -389.01517 -76.81067 -25.233024 -141.16067 -64.038317 -389.01517 0 131100 -389.01546 -389.01546 2.2947104 0.69503609 2.9395736 3.2495216 -389.01546 0 131200 -389.01547 -389.01547 -1.0342737 0.11233689 -2.18193 -1.033228 -389.01547 0 131300 -389.01547 -389.01547 -0.56561097 0.24293875 -0.72710139 -1.2126703 -389.01547 0 131400 -389.01547 -389.01547 0.0011779201 0.0011370236 0.0068763116 -0.0044795748 -389.01547 0 131500 -389.01547 -389.01547 -0.0019917363 0.0073953966 0.020649768 -0.034020373 -389.01547 0 131574 -389.01547 -389.01547 -0.00029484851 0.00048425583 -8.1334496e-05 -0.0012874669 -389.01547 0 Loop time of 0.675215 on 1 procs for 596 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 = -389.013595981 -389.01547309 -389.01547309 Force two-norm initial, final = 0.480311 3.72829e-06 Force max component initial, final = 0.384911 1.56254e-06 Final line search alpha, max atom move = 1 1.56254e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55766 | 0.55766 | 0.55766 | 0.0 | 82.59 Neigh | 0.038475 | 0.038475 | 0.038475 | 0.0 | 5.70 Comm | 0.020673 | 0.020673 | 0.020673 | 0.0 | 3.06 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05763 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 Neighbor list builds = 84 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 : 131574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131574 -388.9953 -388.9953 -274.24499 -273.36109 -118.81922 -430.55467 -388.9953 0 131600 -388.9987 -388.9987 -46.196279 -51.720386 -0.17020283 -86.698249 -388.9987 0 131700 -388.99915 -388.99915 2.9293428 11.430564 0.90229399 -3.5448292 -388.99915 0 131800 -388.99915 -388.99915 -0.91678521 -0.50359157 -0.29771476 -1.9490493 -388.99915 0 131900 -388.99915 -388.99915 -1.0788038 -0.46040704 -1.4191507 -1.3568537 -388.99915 0 132000 -388.99915 -388.99915 -0.073909558 -0.25413376 0.02066595 0.011739134 -388.99915 0 132100 -388.99915 -388.99915 -0.10364099 0.029223192 -0.2696302 -0.070515978 -388.99915 0 132136 -388.99915 -388.99915 -0.0083028769 -0.018508195 -0.01665532 0.010254884 -388.99915 0 Loop time of 0.647989 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 = -388.995299457 -388.999152818 -388.999152818 Force two-norm initial, final = 0.647034 5.85348e-05 Force max component initial, final = 0.52236 2.24446e-05 Final line search alpha, max atom move = 1 2.24446e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53056 | 0.53056 | 0.53056 | 0.0 | 81.88 Neigh | 0.042622 | 0.042622 | 0.042622 | 0.0 | 6.58 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.09 Other | | 0.05475 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 132136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132136 -388.9847 -388.9847 -342.9702 -330.16258 -148.83611 -549.91191 -388.9847 0 132200 -388.99146 -388.99146 -3.5396194 -11.731864 1.1576785 -0.044672564 -388.99146 0 132300 -388.99172 -388.99172 -0.058961372 -0.086860695 0.49359105 -0.58361447 -388.99172 0 132400 -388.99172 -388.99172 0.35459624 0.62045488 0.040283455 0.40305037 -388.99172 0 132500 -388.99172 -388.99172 -0.32837071 -0.69602959 0.05972745 -0.34881 -388.99172 0 132600 -388.99172 -388.99172 -0.07606802 -0.095968248 -0.075819883 -0.05641593 -388.99172 0 132700 -388.99172 -388.99172 -0.0049250748 -0.0052867791 -0.0053750195 -0.0041134259 -388.99172 0 132800 -388.99172 -388.99172 -0.00046297335 -0.00049663525 -2.6247939e-05 -0.00086603686 -388.99172 0 132900 -388.99172 -388.99172 -1.084481e-06 -1.170052e-06 -1.0522727e-06 -1.0311184e-06 -388.99172 0 133000 -388.99172 -388.99172 -4.4753261e-09 1.2244053e-08 -1.8016217e-08 -7.6538146e-09 -388.99172 0 133003 -388.99172 -388.99172 2.764901e-09 -6.6993682e-10 3.515124e-09 5.4495157e-09 -388.99172 0 Loop time of 0.975068 on 1 procs for 867 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 = -388.984697158 -388.991722824 -388.991722824 Force two-norm initial, final = 0.814189 1.48066e-11 Force max component initial, final = 0.666787 6.60768e-12 Final line search alpha, max atom move = 1 6.60768e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81401 | 0.81401 | 0.81401 | 0.0 | 83.48 Neigh | 0.049517 | 0.049517 | 0.049517 | 0.0 | 5.08 Comm | 0.028359 | 0.028359 | 0.028359 | 0.0 | 2.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08204 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 94 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 : 133003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133003 -388.99141 -388.99141 -403.88152 -366.47523 -178.99014 -666.17918 -388.99141 0 133100 -389.00227 -389.00227 -150.22668 -56.855173 -245.01191 -148.81296 -389.00227 0 133200 -389.00262 -389.00262 -0.62850845 0.24043075 -1.4561784 -0.66977765 -389.00262 0 133300 -389.00262 -389.00262 -0.32973229 0.36412418 -0.77081523 -0.58250582 -389.00262 0 133400 -389.00262 -389.00262 -0.0015026126 -0.070760275 0.11578579 -0.04953335 -389.00262 0 133500 -389.00262 -389.00262 -0.0029750447 -0.0014928293 -0.0067125219 -0.00071978301 -389.00262 0 133600 -389.00262 -389.00262 -1.3876921e-05 0.00079080333 -0.00086319503 3.0760941e-05 -389.00262 0 133700 -389.00262 -389.00262 -0.0022497928 -0.0041922014 -0.0013679705 -0.0011892067 -389.00262 0 133786 -389.00262 -389.00262 3.5406125e-08 5.8272951e-07 -3.3638007e-07 -1.4013107e-07 -389.00262 0 Loop time of 0.864777 on 1 procs for 783 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 = -388.991410972 -389.002622452 -389.002622452 Force two-norm initial, final = 0.967008 9.58807e-09 Force max component initial, final = 0.807116 1.9103e-09 Final line search alpha, max atom move = 1 1.9103e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72205 | 0.72205 | 0.72205 | 0.0 | 83.50 Neigh | 0.044159 | 0.044159 | 0.044159 | 0.0 | 5.11 Comm | 0.025225 | 0.025225 | 0.025225 | 0.0 | 2.92 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.07234 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 97 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 : 133786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133786 -389.02555 -389.02555 -445.56153 -371.36539 -204.24749 -761.07171 -389.02555 0 133800 -389.03494 -389.03494 -52.157645 98.922533 -154.77251 -100.62296 -389.03494 0 133900 -389.04016 -389.04016 -36.333224 -51.916715 -24.151438 -32.93152 -389.04016 0 134000 -389.04038 -389.04038 -0.26387389 -0.098233972 -0.50667902 -0.18670868 -389.04038 0 134100 -389.04038 -389.04038 -0.89915675 -0.93710473 -0.98119822 -0.77916732 -389.04038 0 134200 -389.04038 -389.04038 0.22150328 0.17432901 -0.18681139 0.67699221 -389.04038 0 134300 -389.04038 -389.04038 0.0022726717 -0.013715549 0.19511883 -0.17458527 -389.04038 0 134346 -389.04038 -389.04038 -0.00058055736 -0.0023805172 -0.00060902754 0.0012478727 -389.04038 0 Loop time of 0.670871 on 1 procs for 560 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 = -389.025552295 -389.040383651 -389.040383651 Force two-norm initial, final = 1.08007 9.03151e-06 Force max component initial, final = 0.921122 2.87769e-06 Final line search alpha, max atom move = 1 2.87769e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53442 | 0.53442 | 0.53442 | 0.0 | 79.66 Neigh | 0.060906 | 0.060906 | 0.060906 | 0.0 | 9.08 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 3.10 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05402 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 118 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 : 134346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134346 -389.09174 -389.09174 -454.00976 -338.4155 -216.34502 -807.26876 -389.09174 0 134400 -389.10612 -389.10612 33.405625 31.008709 30.877766 38.330401 -389.10612 0 134500 -389.10723 -389.10723 -22.566219 -37.6249 -28.772354 -1.3014024 -389.10723 0 134600 -389.10726 -389.10726 -5.1965036 -4.3987155 -8.8296941 -2.3611013 -389.10726 0 134700 -389.10727 -389.10727 -6.9977569 -18.979389 -2.5461132 0.53223156 -389.10727 0 134800 -389.10728 -389.10728 -0.80266654 -1.0751156 -0.79231112 -0.54057291 -389.10728 0 134900 -389.10728 -389.10728 -0.68464482 -1.2851447 -0.72033543 -0.048454365 -389.10728 0 135000 -389.10728 -389.10728 -0.44409131 -0.56270983 -0.72447466 -0.045089432 -389.10728 0 135100 -389.10728 -389.10728 -0.071892752 -0.060149935 -0.091542112 -0.06398621 -389.10728 0 135200 -389.10728 -389.10728 -0.00035450574 -0.0027179556 -0.0013789436 0.003033382 -389.10728 0 135238 -389.10728 -389.10728 -0.0004308617 -0.00035764708 -0.00042911186 -0.00050582616 -389.10728 0 Loop time of 1.00707 on 1 procs for 892 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 = -389.091742059 -389.107279739 -389.107279739 Force two-norm initial, final = 1.11969 9.5961e-07 Force max component initial, final = 0.975873 6.11555e-07 Final line search alpha, max atom move = 1 6.11555e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.815 | 0.815 | 0.815 | 0.0 | 80.93 Neigh | 0.077786 | 0.077786 | 0.077786 | 0.0 | 7.72 Comm | 0.030534 | 0.030534 | 0.030534 | 0.0 | 3.03 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.08267 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 165 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135238 -389.18368 -389.18368 -425.47751 -276.71342 -209.81862 -789.90048 -389.18368 0 135300 -389.19596 -389.19596 -98.593946 -168.04501 5.3142629 -133.05109 -389.19596 0 135400 -389.19677 -389.19677 0.954914 -3.5742259 9.1461438 -2.7071759 -389.19677 0 135500 -389.19678 -389.19678 -0.59932009 -0.54035775 -0.67461221 -0.5829903 -389.19678 0 135600 -389.19678 -389.19678 -0.37150138 -0.44584143 -0.26013702 -0.40852569 -389.19678 0 135700 -389.19678 -389.19678 0.037447715 0.040976642 0.040688449 0.030678055 -389.19678 0 135800 -389.19678 -389.19678 -0.00013209774 0.00044728837 0.00012306914 -0.00096665073 -389.19678 0 135837 -389.19678 -389.19678 6.3271968e-05 -0.00081925494 2.5515683e-05 0.00098355515 -389.19678 0 Loop time of 0.674656 on 1 procs for 599 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 = -389.183683157 -389.196777899 -389.196777899 Force two-norm initial, final = 1.07282 1.6714e-06 Force max component initial, final = 0.95378 1.18784e-06 Final line search alpha, max atom move = 1 1.18784e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56255 | 0.56255 | 0.56255 | 0.0 | 83.38 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 5.16 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.90 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.10 Other | | 0.05696 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 78 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 : 135837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135837 -389.28749 -389.28749 -371.82127 -208.37361 -187.1074 -719.9828 -389.28749 0 135900 -389.29646 -389.29646 -4.3062809 -0.032819075 -8.3487849 -4.5372386 -389.29646 0 136000 -389.29676 -389.29676 -10.791513 -19.340542 -4.8882625 -8.1457351 -389.29676 0 136100 -389.29684 -389.29684 -8.870313 -2.0691988 -13.651588 -10.890152 -389.29684 0 136200 -389.29689 -389.29689 -6.7394962 -8.1861551 -9.4129372 -2.6193963 -389.29689 0 136300 -389.29692 -389.29692 -0.28237702 -0.83686378 0.47307765 -0.48334491 -389.29692 0 136400 -389.29692 -389.29692 -0.15062694 0.2016104 -0.30297746 -0.35051378 -389.29692 0 136500 -389.29692 -389.29692 -0.023685831 -0.065905774 -0.023030212 0.017878492 -389.29692 0 136600 -389.29692 -389.29692 -7.1374102e-05 1.2898482e-05 0.00040307528 -0.00063009606 -389.29692 0 136700 -389.29692 -389.29692 -3.3864711e-06 -9.4026845e-07 -6.2603742e-06 -2.9587706e-06 -389.29692 0 136800 -389.29692 -389.29692 5.5308275e-09 2.9346982e-08 -8.7797557e-10 -1.1876524e-08 -389.29692 0 136819 -389.29692 -389.29692 -2.8822343e-09 4.6979387e-09 -2.4171536e-09 -1.0927488e-08 -389.29692 0 Loop time of 1.22866 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287494085 -389.296918507 -389.296918507 Force two-norm initial, final = 0.960938 2.09234e-11 Force max component initial, final = 0.868519 1.31849e-11 Final line search alpha, max atom move = 1 1.31849e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95885 | 0.95885 | 0.95885 | 0.0 | 78.04 Neigh | 0.13 | 0.13 | 0.13 | 0.0 | 10.58 Comm | 0.03868 | 0.03868 | 0.03868 | 0.0 | 3.15 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.09 Other | | 0.09977 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 263 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136819 -389.38917 -389.38917 -309.1068 -152.99238 -154.67926 -619.64875 -389.38917 0 136900 -389.39507 -389.39507 12.38643 -21.588247 42.617158 16.130378 -389.39507 0 137000 -389.39524 -389.39524 -1.565826 -5.8266991 -1.1062629 2.235484 -389.39524 0 137100 -389.39525 -389.39525 0.062196203 -0.28573455 0.0010143404 0.47130882 -389.39525 0 137200 -389.39525 -389.39525 -0.18774854 -0.24955488 -0.16506846 -0.14862228 -389.39525 0 137300 -389.39525 -389.39525 0.0094680712 -0.039124334 0.025606711 0.041921837 -389.39525 0 137400 -389.39525 -389.39525 9.5561309e-06 0.00069599473 0.0017791887 -0.002446515 -389.39525 0 137500 -389.39525 -389.39525 -0.0029230493 -0.0031168714 -0.0028329698 -0.0028193068 -389.39525 0 137600 -389.39525 -389.39525 -6.9946568e-08 9.2877315e-07 1.9934942e-06 -3.1321071e-06 -389.39525 0 137700 -389.39525 -389.39525 1.3200241e-08 1.2590875e-08 1.2712268e-08 1.429758e-08 -389.39525 0 137730 -389.39525 -389.39525 -2.292513e-08 -2.936346e-08 3.1260534e-08 -7.0672463e-08 -389.39525 0 Loop time of 1.02464 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389174301 -389.395247355 -389.395247355 Force two-norm initial, final = 0.816338 1.01431e-10 Force max component initial, final = 0.746934 8.52088e-11 Final line search alpha, max atom move = 1 8.52088e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85107 | 0.85107 | 0.85107 | 0.0 | 83.06 Neigh | 0.0543 | 0.0543 | 0.0543 | 0.0 | 5.30 Comm | 0.030338 | 0.030338 | 0.030338 | 0.0 | 2.96 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.10 Other | | 0.08775 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 108 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 : 137730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137730 -389.47818 -389.47818 -248.76144 -120.62515 -118.33232 -507.32686 -389.47818 0 137800 -389.48158 -389.48158 5.9670909 -14.020555 16.101322 15.820507 -389.48158 0 137900 -389.48174 -389.48174 -0.19297382 -0.63238606 0.018302265 0.035162324 -389.48174 0 138000 -389.48174 -389.48174 -0.6035103 -0.93992375 -0.37876901 -0.49183814 -389.48174 0 138100 -389.48174 -389.48174 -0.011447736 -0.013177812 0.010705945 -0.031871339 -389.48174 0 138200 -389.48174 -389.48174 -0.013838762 -0.029410027 0.0035914932 -0.015697754 -389.48174 0 138300 -389.48174 -389.48174 -0.0088459713 -0.0028510884 -0.010398489 -0.013288336 -389.48174 0 138400 -389.48174 -389.48174 -0.0004484911 0.0010075692 -0.00019410121 -0.0021589413 -389.48174 0 138500 -389.48174 -389.48174 2.673373e-08 7.9871887e-08 -2.4178963e-07 2.4211893e-07 -389.48174 0 138513 -389.48174 -389.48174 1.4273099e-08 -1.13634e-07 1.2416527e-07 3.2288028e-08 -389.48174 0 Loop time of 0.905658 on 1 procs for 783 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 = -389.478175477 -389.481736232 -389.481736232 Force two-norm initial, final = 0.663298 1.09674e-09 Force max component initial, final = 0.611207 2.70072e-10 Final line search alpha, max atom move = 1 2.70072e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75006 | 0.75006 | 0.75006 | 0.0 | 82.82 Neigh | 0.048999 | 0.048999 | 0.048999 | 0.0 | 5.41 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.97 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07862 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 94 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 : 138513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138513 -389.54783 -389.54783 -192.53781 -107.23833 -81.557233 -388.81787 -389.54783 0 138600 -389.54965 -389.54965 -7.4870546 -6.8983585 -5.5935814 -9.9692238 -389.54965 0 138700 -389.54967 -389.54967 -0.18866252 0.2504891 -0.67736378 -0.1391129 -389.54967 0 138800 -389.54967 -389.54967 -0.026905781 -0.036237671 -0.036314022 -0.0081656497 -389.54967 0 138900 -389.54967 -389.54967 0.015057528 -0.010897779 0.0083947745 0.047675588 -389.54967 0 139000 -389.54967 -389.54967 0.00035079759 -0.0011911279 0.00010807626 0.0021354444 -389.54967 0 139026 -389.54967 -389.54967 0.0099110772 0.011593696 0.0068375886 0.011301947 -389.54967 0 Loop time of 0.577712 on 1 procs for 513 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 = -389.547831036 -389.549672121 -389.549672121 Force two-norm initial, final = 0.508796 2.13066e-05 Force max component initial, final = 0.468248 1.39569e-05 Final line search alpha, max atom move = 1 1.39569e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47086 | 0.47086 | 0.47086 | 0.0 | 81.50 Neigh | 0.041011 | 0.041011 | 0.041011 | 0.0 | 7.10 Comm | 0.017372 | 0.017372 | 0.017372 | 0.0 | 3.01 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.09 Other | | 0.04782 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 85 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 : 139026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139026 -389.59461 -389.59461 -133.08953 -90.843667 -45.715969 -262.70896 -389.59461 0 139100 -389.59535 -389.59535 2.342648 -7.3918067 7.0082824 7.4114681 -389.59535 0 139200 -389.59536 -389.59536 0.16472237 0.19726959 0.093502695 0.20339482 -389.59536 0 139300 -389.59536 -389.59536 0.72899786 0.75183654 0.61223666 0.82292039 -389.59536 0 139400 -389.59536 -389.59536 -0.023755637 -0.046810625 -0.01067184 -0.013784445 -389.59536 0 139495 -389.59536 -389.59536 -0.0031598657 0.010834115 -0.0033783635 -0.016935348 -389.59536 0 Loop time of 0.526373 on 1 procs for 469 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594608534 -389.595358854 -389.595358854 Force two-norm initial, final = 0.347036 2.45898e-05 Force max component initial, final = 0.316288 2.03912e-05 Final line search alpha, max atom move = 1 2.03912e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44672 | 0.44672 | 0.44672 | 0.0 | 84.87 Neigh | 0.018863 | 0.018863 | 0.018863 | 0.0 | 3.58 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 2.85 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.04524 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 139495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139495 -389.61757 -389.61757 -69.691554 -61.073963 -12.554362 -135.44634 -389.61757 0 139500 -389.61765 -389.61765 9.0057883 23.136384 -88.52674 92.407721 -389.61765 0 139600 -389.61774 -389.61774 -1.299134 -0.7283498 -1.9642614 -1.2047907 -389.61774 0 139700 -389.61775 -389.61775 -1.024703 -0.97773372 -1.5417909 -0.55458435 -389.61775 0 139800 -389.61775 -389.61775 -0.91421502 -0.57062411 -0.14754705 -2.0244739 -389.61775 0 139900 -389.61775 -389.61775 -0.4998082 -0.67296138 -0.56036912 -0.2660941 -389.61775 0 140000 -389.61775 -389.61775 -0.044081363 0.06420218 -0.014727059 -0.18171921 -389.61775 0 140100 -389.61775 -389.61775 -0.049745045 -0.075028531 -0.041864113 -0.032342491 -389.61775 0 140200 -389.61775 -389.61775 -0.008294229 -0.0089421931 -0.0080505121 -0.0078899819 -389.61775 0 140268 -389.61775 -389.61775 -0.00011357422 -0.00012368357 -0.00012034088 -9.6698214e-05 -389.61775 0 Loop time of 0.853816 on 1 procs for 773 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 = -389.617569329 -389.617746047 -389.617746047 Force two-norm initial, final = 0.182778 3.03259e-07 Force max component initial, final = 0.163041 1.4887e-07 Final line search alpha, max atom move = 1 1.4887e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73856 | 0.73856 | 0.73856 | 0.0 | 86.50 Neigh | 0.014738 | 0.014738 | 0.014738 | 0.0 | 1.73 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 2.77 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.10 Other | | 0.07583 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 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 : 140268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140268 -389.61818 -389.61818 -7.9238968 -24.881454 15.841439 -14.731675 -389.61818 0 140300 -389.61818 -389.61818 1.5917931 1.2043817 2.7350448 0.83595271 -389.61818 0 140400 -389.61818 -389.61818 0.011106436 0.011273337 0.011783817 0.010262153 -389.61818 0 140495 -389.61818 -389.61818 0.00013681645 6.3916188e-05 0.0002162676 0.00013026557 -389.61818 0 Loop time of 0.249927 on 1 procs for 227 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.61818196 -389.618183846 -389.618183846 Force two-norm initial, final = 0.0397252 4.12056e-07 Force max component initial, final = 0.0299478 2.60292e-07 Final line search alpha, max atom move = 1 2.60292e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22052 | 0.22052 | 0.22052 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067315 | 0.0067315 | 0.0067315 | 0.0 | 2.69 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.10 Other | | 0.02239 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 140495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140495 -389.5946 -389.5946 67.955536 28.3496 42.74402 132.77299 -389.5946 0 140500 -389.5947 -389.5947 35.674007 4.0206843 16.372015 86.629322 -389.5947 0 140600 -389.59478 -389.59478 -0.098505563 0.030609917 -0.013740921 -0.31238568 -389.59478 0 140700 -389.59478 -389.59478 -0.27809918 -0.44068963 -0.2698681 -0.12373982 -389.59478 0 140800 -389.59478 -389.59478 -0.36487584 -0.25686878 -0.48358746 -0.35417129 -389.59478 0 140900 -389.59478 -389.59478 -0.022028685 -0.039453762 0.011497903 -0.038130194 -389.59478 0 141000 -389.59478 -389.59478 0.00022900032 0.00051214559 0.00027927359 -0.00010441823 -389.59478 0 141100 -389.59478 -389.59478 1.4349336e-06 2.2676407e-07 1.3737916e-06 2.7042451e-06 -389.59478 0 141200 -389.59478 -389.59478 7.2688088e-09 5.8964826e-09 7.6352816e-09 8.2746623e-09 -389.59478 0 141224 -389.59478 -389.59478 2.9520638e-09 2.6577535e-09 3.1120204e-09 3.0864176e-09 -389.59478 0 Loop time of 0.795817 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 = -389.594596464 -389.594777311 -389.594777311 Force two-norm initial, final = 0.175088 9.55399e-12 Force max component initial, final = 0.159807 3.74603e-12 Final line search alpha, max atom move = 1 3.74603e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68429 | 0.68429 | 0.68429 | 0.0 | 85.99 Neigh | 0.019278 | 0.019278 | 0.019278 | 0.0 | 2.42 Comm | 0.022195 | 0.022195 | 0.022195 | 0.0 | 2.79 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.10 Other | | 0.06909 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 141224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141224 -389.57294 -389.57294 53.801378 18.347569 36.293108 106.76346 -389.57294 0 141300 -389.57309 -389.57309 -0.691369 -2.2751582 1.1297356 -0.92868437 -389.57309 0 141400 -389.57309 -389.57309 0.087414007 0.080786993 0.076848157 0.10460687 -389.57309 0 141500 -389.57309 -389.57309 0.012919741 -0.022656152 0.052207455 0.0092079204 -389.57309 0 141600 -389.57309 -389.57309 0.00055337668 0.020609639 -0.032548884 0.013599375 -389.57309 0 141700 -389.57309 -389.57309 -0.00054904586 -0.00069853583 -0.00037148327 -0.00057711849 -389.57309 0 141800 -389.57309 -389.57309 -3.0454834e-06 -2.2759883e-06 -3.8963166e-06 -2.9641452e-06 -389.57309 0 141900 -389.57309 -389.57309 7.199507e-08 7.221425e-08 8.9387799e-08 5.4383161e-08 -389.57309 0 141916 -389.57309 -389.57309 4.619536e-08 7.2263457e-08 1.049848e-09 6.5272776e-08 -389.57309 0 Loop time of 0.782552 on 1 procs for 692 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 = -389.572940522 -389.573086334 -389.573086334 Force two-norm initial, final = 0.141873 1.1821e-10 Force max component initial, final = 0.128513 8.69936e-11 Final line search alpha, max atom move = 1 8.69936e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68046 | 0.68046 | 0.68046 | 0.0 | 86.95 Neigh | 0.0098367 | 0.0098367 | 0.0098367 | 0.0 | 1.26 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 2.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.10 Other | | 0.06977 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 141916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141916 -389.53779 -389.53779 99.817846 52.013841 48.586493 198.8532 -389.53779 0 142000 -389.53822 -389.53822 -0.41792409 -0.65326813 -0.27003576 -0.33046838 -389.53822 0 142100 -389.53823 -389.53823 0.64757869 -0.33751436 1.7696447 0.51060575 -389.53823 0 142200 -389.53823 -389.53823 -0.0035958358 -0.0044884154 -0.00041862948 -0.0058804626 -389.53823 0 142300 -389.53823 -389.53823 -0.00032299341 -0.00032772903 -0.0003570133 -0.0002842379 -389.53823 0 142400 -389.53823 -389.53823 -2.1526875e-08 -3.1854651e-08 2.368058e-09 -3.509403e-08 -389.53823 0 142457 -389.53823 -389.53823 -1.999927e-08 -2.0232729e-08 -2.6281867e-08 -1.3483215e-08 -389.53823 0 Loop time of 0.61613 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537785699 -389.5382263 -389.5382263 Force two-norm initial, final = 0.260408 4.43423e-11 Force max component initial, final = 0.23938 3.16445e-11 Final line search alpha, max atom move = 1 3.16445e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51538 | 0.51538 | 0.51538 | 0.0 | 83.65 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 4.84 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 2.90 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05238 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 142457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142457 -389.49489 -389.49489 134.43217 78.831861 52.803986 271.66066 -389.49489 0 142500 -389.49561 -389.49561 6.1124955 6.5034873 4.2646365 7.5693628 -389.49561 0 142600 -389.49567 -389.49567 3.5772921 4.5776334 2.1088041 4.0454388 -389.49567 0 142700 -389.49567 -389.49567 -0.49827737 -0.47347081 -0.56594493 -0.45541638 -389.49567 0 142800 -389.49567 -389.49567 -0.0001667113 4.1176675e-05 0.00022044257 -0.00076175316 -389.49567 0 142900 -389.49567 -389.49567 -1.0812519e-06 -3.0392309e-07 -3.1124274e-06 1.7259474e-07 -389.49567 0 143000 -389.49567 -389.49567 -1.2949406e-08 2.1804064e-07 2.9375909e-07 -5.5064794e-07 -389.49567 0 143100 -389.49567 -389.49567 -8.642419e-10 -3.8244668e-09 -8.1629025e-10 2.0480314e-09 -389.49567 0 143125 -389.49567 -389.49567 -4.4798733e-10 -1.2479916e-09 2.5104434e-11 -1.2107484e-10 -389.49567 0 Loop time of 0.764899 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494887657 -389.495666455 -389.495666455 Force two-norm initial, final = 0.353542 2.39082e-12 Force max component initial, final = 0.327072 1.50283e-12 Final line search alpha, max atom move = 1 1.50283e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64232 | 0.64232 | 0.64232 | 0.0 | 83.97 Neigh | 0.033675 | 0.033675 | 0.033675 | 0.0 | 4.40 Comm | 0.022 | 0.022 | 0.022 | 0.0 | 2.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.10 Other | | 0.06598 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 143125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143125 -389.44977 -389.44977 156.70527 96.913746 51.293277 321.9088 -389.44977 0 143200 -389.4508 -389.4508 -2.6363568 -0.39405394 0.014886574 -7.529903 -389.4508 0 143300 -389.45083 -389.45083 0.96414882 1.1497876 1.2965158 0.44614301 -389.45083 0 143400 -389.45083 -389.45083 0.74488391 0.89398695 0.45619803 0.88446674 -389.45083 0 143500 -389.45083 -389.45083 -0.19378699 -0.27079687 -0.14961022 -0.16095388 -389.45083 0 143600 -389.45083 -389.45083 0.010817584 0.052729767 -0.017474585 -0.0028024302 -389.45083 0 143665 -389.45083 -389.45083 -0.00060261432 -0.0016559869 -0.00081647855 0.00066462249 -389.45083 0 Loop time of 0.626529 on 1 procs for 540 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 = -389.449773345 -389.450829529 -389.450829529 Force two-norm initial, final = 0.416727 5.66322e-06 Force max component initial, final = 0.387646 1.99457e-06 Final line search alpha, max atom move = 1 1.99457e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52251 | 0.52251 | 0.52251 | 0.0 | 83.40 Neigh | 0.030864 | 0.030864 | 0.030864 | 0.0 | 4.93 Comm | 0.018481 | 0.018481 | 0.018481 | 0.0 | 2.95 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.09 Other | | 0.054 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 143665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143665 -389.40731 -389.40731 167.0451 105.17179 46.895429 349.06807 -389.40731 0 143700 -389.40832 -389.40832 -0.13636466 0.66195549 13.951621 -15.02267 -389.40832 0 143800 -389.40849 -389.40849 -2.9052859 12.804737 -19.68558 -1.8350146 -389.40849 0 143900 -389.4085 -389.4085 -0.27553033 -0.28461895 -0.30801549 -0.23395655 -389.4085 0 144000 -389.4085 -389.4085 -0.048502421 0.016743027 -0.072901622 -0.089348668 -389.4085 0 144100 -389.4085 -389.4085 0.011646654 0.035845249 0.0052498625 -0.0061551502 -389.4085 0 144156 -389.4085 -389.4085 0.00041827106 -0.0015903842 0.0040038708 -0.0011586734 -389.4085 0 Loop time of 0.574414 on 1 procs for 491 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 = -389.40730552 -389.408500591 -389.408500591 Force two-norm initial, final = 0.449322 6.01134e-06 Force max component initial, final = 0.420452 4.82488e-06 Final line search alpha, max atom move = 1 4.82488e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46178 | 0.46178 | 0.46178 | 0.0 | 80.39 Neigh | 0.047409 | 0.047409 | 0.047409 | 0.0 | 8.25 Comm | 0.017585 | 0.017585 | 0.017585 | 0.0 | 3.06 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04701 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 144156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144156 -389.37123 -389.37123 164.56778 101.08012 40.897927 351.72529 -389.37123 0 144200 -389.37225 -389.37225 -42.095324 -53.836895 -28.139373 -44.309703 -389.37225 0 144300 -389.37237 -389.37237 1.4339795 -0.23726733 -0.47485775 5.0140635 -389.37237 0 144400 -389.37237 -389.37237 1.3998793 1.8973867 1.4767788 0.82547245 -389.37237 0 144500 -389.37237 -389.37237 0.6516792 0.62197489 -0.067074382 1.4001371 -389.37237 0 144600 -389.37237 -389.37237 -0.065540087 0.077644185 -0.13760608 -0.13665837 -389.37237 0 144700 -389.37237 -389.37237 -0.00062241725 0.00071734708 0.0013794504 -0.0039640492 -389.37237 0 144800 -389.37237 -389.37237 1.5878216e-06 1.3749766e-06 2.6689274e-07 3.1215954e-06 -389.37237 0 144900 -389.37237 -389.37237 4.3863286e-08 6.1075972e-08 2.6151184e-07 -1.9099795e-07 -389.37237 0 144953 -389.37237 -389.37237 -6.338538e-08 -2.2224967e-08 -1.348541e-07 -3.3077075e-08 -389.37237 0 Loop time of 0.926163 on 1 procs for 797 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 = -389.37122888 -389.372373821 -389.372373821 Force two-norm initial, final = 0.449036 1.74703e-10 Force max component initial, final = 0.423766 1.62553e-10 Final line search alpha, max atom move = 1 1.62553e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78837 | 0.78837 | 0.78837 | 0.0 | 85.12 Neigh | 0.029381 | 0.029381 | 0.029381 | 0.0 | 3.17 Comm | 0.026103 | 0.026103 | 0.026103 | 0.0 | 2.82 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.10 Other | | 0.08115 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 144953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144953 -389.34385 -389.34385 148.7392 82.461453 34.06964 329.6865 -389.34385 0 145000 -389.34468 -389.34468 -7.4704055 -14.123875 7.0971463 -15.384488 -389.34468 0 145100 -389.34476 -389.34476 -0.5303474 -0.35027083 -0.52336018 -0.71741121 -389.34476 0 145200 -389.34476 -389.34476 0.19533407 0.19122015 0.23980791 0.15497416 -389.34476 0 145294 -389.34476 -389.34476 -0.00061609339 -0.00077365178 -0.0011914978 0.00011686941 -389.34476 0 Loop time of 0.415456 on 1 procs for 341 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343846415 -389.344764013 -389.344764013 Force two-norm initial, final = 0.415429 2.02968e-06 Force max component initial, final = 0.397322 1.43657e-06 Final line search alpha, max atom move = 1 1.43657e-06 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32884 | 0.32884 | 0.32884 | 0.0 | 79.15 Neigh | 0.039555 | 0.039555 | 0.039555 | 0.0 | 9.52 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.09 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.08 Other | | 0.03382 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 145294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145294 -389.32611 -389.32611 124.72191 54.384027 29.836943 289.94477 -389.32611 0 145300 -389.32641 -389.32641 -88.9411 -142.02756 -111.42444 -13.371297 -389.32641 0 145400 -389.32673 -389.32673 -5.3431588 -5.9271816 -4.5360928 -5.5662021 -389.32673 0 145500 -389.32673 -389.32673 -0.04261694 -0.078757514 -0.65704643 0.60795313 -389.32673 0 145600 -389.32673 -389.32673 0.59796251 0.4552997 0.77941794 0.55916989 -389.32673 0 145700 -389.32673 -389.32673 -0.0036962866 -0.0050186507 -0.038823133 0.032752924 -389.32673 0 145800 -389.32673 -389.32673 0.010533147 0.022565526 -0.061729303 0.070763218 -389.32673 0 145900 -389.32673 -389.32673 0.0010566337 0.00099111532 0.0017588505 0.00041993541 -389.32673 0 146000 -389.32673 -389.32673 0.015867308 0.016688084 0.015539021 0.01537482 -389.32673 0 146100 -389.32673 -389.32673 1.1253937e-07 1.0648716e-06 -1.0131286e-06 2.8587514e-07 -389.32673 0 146200 -389.32673 -389.32673 -2.5592937e-08 -3.7013151e-08 -1.5783191e-08 -2.3982469e-08 -389.32673 0 146205 -389.32673 -389.32673 1.0775039e-08 1.140067e-08 2.0503435e-08 4.2101192e-10 -389.32673 0 Loop time of 1.04736 on 1 procs for 911 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 = -389.326114476 -389.32673094 -389.32673094 Force two-norm initial, final = 0.3597 3.14667e-11 Force max component initial, final = 0.349516 2.47251e-11 Final line search alpha, max atom move = 1 2.47251e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89105 | 0.89105 | 0.89105 | 0.0 | 85.08 Neigh | 0.035836 | 0.035836 | 0.035836 | 0.0 | 3.42 Comm | 0.029245 | 0.029245 | 0.029245 | 0.0 | 2.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.09 Other | | 0.09003 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 146205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146205 -389.31809 -389.31809 95.778235 20.926878 28.616927 237.7909 -389.31809 0 146300 -389.31842 -389.31842 -2.3262586 -3.9248968 -0.0099431236 -3.0439358 -389.31842 0 146400 -389.31843 -389.31843 -2.7382816 -1.0045395 -4.5118362 -2.698469 -389.31843 0 146500 -389.31843 -389.31843 -1.4954541 -0.67868282 -1.3499124 -2.4577671 -389.31843 0 146600 -389.31843 -389.31843 -0.10404414 -0.22599942 0.27902434 -0.36515733 -389.31843 0 146700 -389.31843 -389.31843 -0.0054869033 -0.031551753 6.1012363e-05 0.01503003 -389.31843 0 146800 -389.31843 -389.31843 -8.109132e-06 0.00013307074 -8.4470566e-05 -7.2927569e-05 -389.31843 0 146897 -389.31843 -389.31843 2.8796395e-05 2.3579623e-05 3.3105841e-05 2.9703722e-05 -389.31843 0 Loop time of 0.757358 on 1 procs for 692 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 = -389.318085741 -389.318430341 -389.318430341 Force two-norm initial, final = 0.291139 6.12667e-08 Force max component initial, final = 0.286709 3.99267e-08 Final line search alpha, max atom move = 1 3.99267e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65305 | 0.65305 | 0.65305 | 0.0 | 86.23 Neigh | 0.017439 | 0.017439 | 0.017439 | 0.0 | 2.30 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 2.76 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.10 Other | | 0.06514 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 146897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146897 -389.3192 -389.3192 64.184323 -14.603692 28.895762 178.2609 -389.3192 0 146900 -389.31922 -389.31922 15.123551 15.843004 15.725289 13.80236 -389.31922 0 147000 -389.31937 -389.31937 0.72788926 0.91808996 0.44422917 0.82134866 -389.31937 0 147100 -389.31937 -389.31937 -0.12077907 -0.54601075 0.2702371 -0.086563555 -389.31937 0 147200 -389.31937 -389.31937 -0.0020974367 -0.019014948 0.037895587 -0.025172948 -389.31937 0 147300 -389.31937 -389.31937 -0.00012811682 -8.9443668e-05 -0.00012776661 -0.00016714018 -389.31937 0 147400 -389.31937 -389.31937 -4.8426936e-07 -3.6312219e-07 -3.5631845e-07 -7.3336743e-07 -389.31937 0 147417 -389.31937 -389.31937 -1.2269751e-08 -3.2820022e-09 1.3405407e-08 -4.6932658e-08 -389.31937 0 Loop time of 0.576056 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 = -389.319196384 -389.319370399 -389.319370399 Force two-norm initial, final = 0.21998 5.94819e-11 Force max component initial, final = 0.214967 5.65903e-11 Final line search alpha, max atom move = 1 5.65903e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48499 | 0.48499 | 0.48499 | 0.0 | 84.19 Neigh | 0.026293 | 0.026293 | 0.026293 | 0.0 | 4.56 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 2.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.10 Other | | 0.04785 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 147417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147417 -389.32843 -389.32843 32.889095 -47.715925 29.498954 116.88426 -389.32843 0 147500 -389.32855 -389.32855 1.4660719 2.6091671 1.7497727 0.039275857 -389.32855 0 147600 -389.32855 -389.32855 -0.14485116 -0.15628037 -0.15855892 -0.11971419 -389.32855 0 147700 -389.32855 -389.32855 -0.0052203783 -0.0002025697 -0.001108712 -0.014349853 -389.32855 0 147775 -389.32855 -389.32855 7.4360263e-05 0.00013444441 -6.8415907e-05 0.00015705228 -389.32855 0 Loop time of 0.401284 on 1 procs for 358 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 = -389.328429946 -389.328553364 -389.328553364 Force two-norm initial, final = 0.160328 1.01077e-06 Force max component initial, final = 0.140967 2.89195e-07 Final line search alpha, max atom move = 1 2.89195e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34581 | 0.34581 | 0.34581 | 0.0 | 86.18 Neigh | 0.0089154 | 0.0089154 | 0.0089154 | 0.0 | 2.22 Comm | 0.011046 | 0.011046 | 0.011046 | 0.0 | 2.75 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.10 Other | | 0.03503 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 147775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147775 -389.34428 -389.34428 5.4153886 -73.276999 30.437227 59.085938 -389.34428 0 147800 -389.34444 -389.34444 -10.015049 -7.7685239 -12.064568 -10.212054 -389.34444 0 147900 -389.34444 -389.34444 -0.31106091 -0.38836917 -0.4347079 -0.11010567 -389.34444 0 148000 -389.34444 -389.34444 0.0011391326 0.01306529 -0.0036051742 -0.0060427177 -389.34444 0 148100 -389.34444 -389.34444 0.00099719778 -0.0039655108 0.0052746915 0.0016824127 -389.34444 0 148200 -389.34444 -389.34444 0.00014848769 0.00038067835 -6.2688673e-05 0.00012747339 -389.34444 0 148258 -389.34444 -389.34444 -3.1007505e-08 1.7268162e-07 -3.774658e-07 1.1176166e-07 -389.34444 0 Loop time of 0.543449 on 1 procs for 483 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 = -389.344282029 -389.344438449 -389.344438449 Force two-norm initial, final = 0.127853 1.34844e-09 Force max component initial, final = 0.0883791 4.55232e-10 Final line search alpha, max atom move = 1 4.55232e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47394 | 0.47394 | 0.47394 | 0.0 | 87.21 Neigh | 0.0054364 | 0.0054364 | 0.0054364 | 0.0 | 1.00 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 2.77 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04835 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 148258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148258 -389.36462 -389.36462 -16.703777 -89.61604 30.801691 8.703018 -389.36462 0 148300 -389.36483 -389.36483 1.3951368 -0.72147314 3.643791 1.2630926 -389.36483 0 148400 -389.36483 -389.36483 -0.0016524938 -3.3748842e-05 -0.0028695237 -0.0020542089 -389.36483 0 148500 -389.36483 -389.36483 -0.00047218488 -0.0015939875 -0.00044435227 0.00062178518 -389.36483 0 148600 -389.36483 -389.36483 -4.5034891e-07 -3.340018e-06 8.3174844e-07 1.1572228e-06 -389.36483 0 148692 -389.36483 -389.36483 1.3597214e-07 1.3980339e-07 1.2835511e-07 1.3975792e-07 -389.36483 0 Loop time of 0.480859 on 1 procs for 434 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 = -389.364619259 -389.364829417 -389.364829417 Force two-norm initial, final = 0.126062 2.84811e-10 Force max component initial, final = 0.108085 1.68634e-10 Final line search alpha, max atom move = 1 1.68634e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41479 | 0.41479 | 0.41479 | 0.0 | 86.26 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 2.12 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 2.73 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.12 Other | | 0.04209 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 148692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148692 -389.38658 -389.38658 -32.4645 -96.502392 30.240224 -31.131334 -389.38658 0 148700 -389.38678 -389.38678 8.225956 2.2162487 15.219587 7.2420321 -389.38678 0 148800 -389.38681 -389.38681 -0.058382283 -0.08278963 0.04764418 -0.1400014 -389.38681 0 148900 -389.38681 -389.38681 -0.0036347602 -0.0026282796 -0.0032412449 -0.0050347562 -389.38681 0 149000 -389.38681 -389.38681 -7.248511e-05 0.00012581689 7.2742991e-05 -0.00041601522 -389.38681 0 149100 -389.38681 -389.38681 -0.00025408577 -0.00022908995 -0.00024356177 -0.00028960561 -389.38681 0 149200 -389.38681 -389.38681 -4.9460223e-09 -1.8877554e-08 -1.7881434e-09 5.8276306e-09 -389.38681 0 149300 -389.38681 -389.38681 -2.8843407e-09 -1.6980003e-09 -2.6215263e-09 -4.3334955e-09 -389.38681 0 149347 -389.38681 -389.38681 6.1517593e-09 8.4688202e-09 7.9699884e-09 2.0164695e-09 -389.38681 0 Loop time of 0.692484 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386579524 -389.386810371 -389.386810371 Force two-norm initial, final = 0.137866 1.46784e-11 Force max component initial, final = 0.116386 1.02146e-11 Final line search alpha, max atom move = 1 1.02146e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61012 | 0.61012 | 0.61012 | 0.0 | 88.11 Neigh | 0.0023701 | 0.0023701 | 0.0023701 | 0.0 | 0.34 Comm | 0.018624 | 0.018624 | 0.018624 | 0.0 | 2.69 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.10 Other | | 0.06055 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 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 : 149347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149347 -389.40665 -389.40665 -38.548341 -91.298082 30.197793 -54.544734 -389.40665 0 149400 -389.40683 -389.40683 0.051944806 -0.16440919 -0.22981884 0.55006244 -389.40683 0 149500 -389.40684 -389.40684 0.25290307 0.29023835 0.26130708 0.20716377 -389.40684 0 149600 -389.40684 -389.40684 0.092548783 0.051410665 0.13134266 0.094893022 -389.40684 0 149700 -389.40684 -389.40684 5.4076167e-05 0.024060586 -0.0018943843 -0.022003973 -389.40684 0 149800 -389.40684 -389.40684 3.0846606e-06 2.4987428e-06 3.2633379e-06 3.4919009e-06 -389.40684 0 149900 -389.40684 -389.40684 -1.9859244e-08 4.0430779e-10 -2.9442677e-08 -3.0539361e-08 -389.40684 0 149911 -389.40684 -389.40684 5.7765724e-08 3.3356656e-08 7.1906998e-08 6.8033517e-08 -389.40684 0 Loop time of 0.641208 on 1 procs for 564 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 = -389.406645934 -389.406835673 -389.406835673 Force two-norm initial, final = 0.14069 1.36892e-10 Force max component initial, final = 0.110103 8.67033e-11 Final line search alpha, max atom move = 1 8.67033e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55701 | 0.55701 | 0.55701 | 0.0 | 86.87 Neigh | 0.0082884 | 0.0082884 | 0.0082884 | 0.0 | 1.29 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.77 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05737 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 149911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149911 -389.42089 -389.42089 -32.77524 -73.678032 33.665432 -58.31312 -389.42089 0 150000 -389.42099 -389.42099 -0.10432013 -0.061255583 -0.50254434 0.25083954 -389.42099 0 150100 -389.42099 -389.42099 -0.20751276 -0.52434438 0.13681547 -0.23500937 -389.42099 0 150200 -389.42099 -389.42099 -0.1634798 -0.098941583 -0.25407096 -0.13742687 -389.42099 0 150300 -389.42099 -389.42099 0.0055772105 0.02064987 -0.14225068 0.13833244 -389.42099 0 150400 -389.42099 -389.42099 -0.0034667102 -0.0035964311 -0.0015770571 -0.0052266423 -389.42099 0 150500 -389.42099 -389.42099 -1.1877984e-07 1.4460415e-07 6.7362282e-06 -7.2371719e-06 -389.42099 0 150600 -389.42099 -389.42099 3.1382724e-07 3.6181153e-07 2.737965e-07 3.0587368e-07 -389.42099 0 150622 -389.42099 -389.42099 -1.618167e-08 9.642782e-08 -5.1114587e-08 -9.3858242e-08 -389.42099 0 Loop time of 0.775386 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 = energy tolerance Energy initial, next-to-last, final = -389.420890402 -389.420990483 -389.420990483 Force two-norm initial, final = 0.12405 1.76956e-10 Force max component initial, final = 0.0888473 1.16285e-10 Final line search alpha, max atom move = 1 1.16285e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67387 | 0.67387 | 0.67387 | 0.0 | 86.91 Neigh | 0.010994 | 0.010994 | 0.010994 | 0.0 | 1.42 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 2.74 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.10 Other | | 0.06842 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 150622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150622 -389.42534 -389.42534 -16.146164 -48.045517 41.819655 -42.212631 -389.42534 0 150700 -389.42536 -389.42536 0.45585557 0.35118502 0.41531591 0.60106578 -389.42536 0 150800 -389.42536 -389.42536 0.045539617 0.031073995 0.027346258 0.078198598 -389.42536 0 150900 -389.42536 -389.42536 0.018715437 0.012732735 0.0304248 0.012988776 -389.42536 0 151000 -389.42536 -389.42536 0.00017080352 0.0056711712 -0.0027505149 -0.0024082457 -389.42536 0 151100 -389.42536 -389.42536 -1.6942522e-06 -8.6140874e-06 -1.3813136e-05 1.7344467e-05 -389.42536 0 151200 -389.42536 -389.42536 4.8677636e-08 4.566292e-06 -2.7250064e-06 -1.6952527e-06 -389.42536 0 151300 -389.42536 -389.42536 2.6502162e-09 4.7170749e-09 7.5203286e-09 -4.2867548e-09 -389.42536 0 151400 -389.42536 -389.42536 5.6451177e-09 2.5632363e-09 7.4170034e-09 6.9551133e-09 -389.42536 0 151428 -389.42536 -389.42536 1.0955634e-09 2.7751925e-10 -2.2839302e-09 5.293101e-09 -389.42536 0 Loop time of 0.8766 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 = -389.425338075 -389.425357622 -389.425357622 Force two-norm initial, final = 0.0925291 9.05883e-12 Force max component initial, final = 0.0579341 6.38265e-12 Final line search alpha, max atom move = 1 6.38265e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7693 | 0.7693 | 0.7693 | 0.0 | 87.76 Neigh | 0.0057862 | 0.0057862 | 0.0057862 | 0.0 | 0.66 Comm | 0.023403 | 0.023403 | 0.023403 | 0.0 | 2.67 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.07709 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 151428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151428 -389.41649 -389.41649 8.8528217 -20.844701 54.625444 -7.2222774 -389.41649 0 151500 -389.41652 -389.41652 0.071759681 0.093827055 0.089918831 0.031533158 -389.41652 0 151600 -389.41652 -389.41652 0.033238806 0.033642511 -0.02065905 0.086732955 -389.41652 0 151700 -389.41652 -389.41652 0.0015951044 0.0024201546 0.0018118012 0.00055335738 -389.41652 0 151760 -389.41652 -389.41652 0.0014801152 0.0017103849 0.0012072923 0.0015226684 -389.41652 0 Loop time of 0.362438 on 1 procs for 332 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 = -389.416489084 -389.416524402 -389.416524402 Force two-norm initial, final = 0.0741909 5.11227e-06 Force max component initial, final = 0.0658665 2.06249e-06 Final line search alpha, max atom move = 1 2.06249e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31726 | 0.31726 | 0.31726 | 0.0 | 87.54 Neigh | 0.0030849 | 0.0030849 | 0.0030849 | 0.0 | 0.85 Comm | 0.0097291 | 0.0097291 | 0.0097291 | 0.0 | 2.68 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.10 Other | | 0.03194 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 151760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151760 -389.39188 -389.39188 39.217557 0.62502807 71.744813 45.282831 -389.39188 0 151800 -389.39213 -389.39213 1.8731253 1.9604752 1.853324 1.8055768 -389.39213 0 151900 -389.39213 -389.39213 0.0069440269 0.009035878 0.023368367 -0.011572164 -389.39213 0 152000 -389.39213 -389.39213 -0.0027586357 -0.0018030249 -0.0028656626 -0.0036072195 -389.39213 0 152100 -389.39213 -389.39213 -0.00050865085 -0.0008412003 0.000538302 -0.0012230543 -389.39213 0 152200 -389.39213 -389.39213 6.6053426e-08 -2.3621607e-06 -1.6643394e-06 4.2246604e-06 -389.39213 0 152258 -389.39213 -389.39213 -4.6459153e-08 5.9369291e-08 -1.4407221e-07 -5.4674539e-08 -389.39213 0 Loop time of 0.555747 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391877722 -389.392130139 -389.392130139 Force two-norm initial, final = 0.116007 1.99996e-10 Force max component initial, final = 0.0865101 1.73718e-10 Final line search alpha, max atom move = 1 1.73718e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48636 | 0.48636 | 0.48636 | 0.0 | 87.52 Neigh | 0.0048065 | 0.0048065 | 0.0048065 | 0.0 | 0.86 Comm | 0.015121 | 0.015121 | 0.015121 | 0.0 | 2.72 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.10 Other | | 0.04879 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 10 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 : 152258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152258 -389.35061 -389.35061 74.083947 14.968864 92.310704 114.97227 -389.35061 0 152300 -389.35138 -389.35138 -0.31844173 -1.1618166 -1.1684885 1.3749799 -389.35138 0 152400 -389.3514 -389.3514 0.3665229 -0.42988894 0.71552957 0.81392807 -389.3514 0 152500 -389.3514 -389.3514 0.14528603 0.68184757 -0.4436027 0.19761322 -389.3514 0 152600 -389.3514 -389.3514 0.066216549 0.032984312 0.23447296 -0.068807625 -389.3514 0 152700 -389.3514 -389.3514 -0.20972629 -0.17643621 -0.24045617 -0.21228651 -389.3514 0 152800 -389.3514 -389.3514 -0.026894974 -0.013180999 -0.032971423 -0.034532501 -389.3514 0 152854 -389.3514 -389.3514 0.014745136 0.015298114 0.023141531 0.0057957628 -389.3514 0 Loop time of 0.642156 on 1 procs for 596 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 = -389.350610132 -389.351401719 -389.351401719 Force two-norm initial, final = 0.200816 3.47133e-05 Force max component initial, final = 0.138644 2.79068e-05 Final line search alpha, max atom move = 1 2.79068e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55175 | 0.55175 | 0.55175 | 0.0 | 85.92 Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 2.66 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 2.78 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05468 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 152854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152854 -389.2939 -389.2939 118.58134 37.301991 115.01359 203.42843 -389.2939 0 152900 -389.29565 -389.29565 -6.0730314 12.194377 8.4534863 -38.866957 -389.29565 0 153000 -389.29571 -389.29571 3.6450908 3.3943555 8.1850922 -0.64417525 -389.29571 0 153100 -389.29571 -389.29571 1.7636734 4.0994294 1.5133547 -0.32176402 -389.29571 0 153200 -389.29571 -389.29571 0.65894504 1.6195578 0.07911458 0.27816278 -389.29571 0 153300 -389.29571 -389.29571 0.012405101 -0.00020667863 0.039224772 -0.0018027908 -389.29571 0 153400 -389.29571 -389.29571 0.0023744375 0.0028034118 0.001911032 0.0024088687 -389.29571 0 153426 -389.29571 -389.29571 0.0026166178 0.0023787705 0.0027370174 0.0027340655 -389.29571 0 Loop time of 0.634478 on 1 procs for 572 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 = -389.293903729 -389.29570998 -389.29570998 Force two-norm initial, final = 0.313935 6.50736e-06 Force max component initial, final = 0.245348 3.30134e-06 Final line search alpha, max atom move = 1 3.30134e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53619 | 0.53619 | 0.53619 | 0.0 | 84.51 Neigh | 0.02615 | 0.02615 | 0.02615 | 0.0 | 4.12 Comm | 0.018384 | 0.018384 | 0.018384 | 0.0 | 2.90 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.10 Other | | 0.05303 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 153426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153426 -389.22564 -389.22564 173.94379 78.219598 137.56284 306.04893 -389.22564 0 153500 -389.22897 -389.22897 1.1721485 -8.2477802 5.26411 6.5001158 -389.22897 0 153600 -389.22908 -389.22908 -1.0751078 0.59618921 -3.7292114 -0.092301216 -389.22908 0 153700 -389.22908 -389.22908 0.34579815 1.1302536 0.20381909 -0.29667823 -389.22908 0 153800 -389.22908 -389.22908 0.016724742 0.023698999 0.0038659703 0.022609258 -389.22908 0 153884 -389.22908 -389.22908 -0.002113693 -0.0026006356 -0.0009691552 -0.0027712881 -389.22908 0 Loop time of 0.542838 on 1 procs for 458 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 = -389.225640458 -389.229076922 -389.229076922 Force two-norm initial, final = 0.448996 8.20429e-06 Force max component initial, final = 0.369206 3.34316e-06 Final line search alpha, max atom move = 1 3.34316e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44197 | 0.44197 | 0.44197 | 0.0 | 81.42 Neigh | 0.04011 | 0.04011 | 0.04011 | 0.0 | 7.39 Comm | 0.016069 | 0.016069 | 0.016069 | 0.0 | 2.96 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04412 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 86 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 : 153884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153884 -389.15265 -389.15265 234.80295 134.40755 156.75052 413.25078 -389.15265 0 153900 -389.1573 -389.1573 75.909339 36.319518 97.530929 93.877569 -389.1573 0 154000 -389.15831 -389.15831 0.41848054 1.3730009 -0.41929821 0.30173891 -389.15831 0 154100 -389.15833 -389.15833 -1.0761672 -2.4762846 -0.99490438 0.24268727 -389.15833 0 154200 -389.15833 -389.15833 -1.4714125 -0.44070449 0.44612469 -4.4196578 -389.15833 0 154300 -389.15833 -389.15833 -0.6901713 -0.8576058 0.023878903 -1.236787 -389.15833 0 154365 -389.15833 -389.15833 0.057112238 0.048361277 0.056872025 0.066103411 -389.15833 0 Loop time of 0.591937 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152647018 -389.158333989 -389.158333989 Force two-norm initial, final = 0.593916 0.000143782 Force max component initial, final = 0.49872 7.97747e-05 Final line search alpha, max atom move = 1 7.97747e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4714 | 0.4714 | 0.4714 | 0.0 | 79.64 Neigh | 0.054507 | 0.054507 | 0.054507 | 0.0 | 9.21 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 3.06 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.08 Other | | 0.04732 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154365 -389.08414 -389.08414 293.94964 200.57675 168.74064 512.53153 -389.08414 0 154400 -389.09168 -389.09168 -10.628128 -3.4480257 -23.761564 -4.6747955 -389.09168 0 154500 -389.0924 -389.0924 -5.7194097 -5.1683636 -4.8633568 -7.1265088 -389.0924 0 154600 -389.0924 -389.0924 1.0043505 -0.56778397 1.4136777 2.1671579 -389.0924 0 154700 -389.0924 -389.0924 0.028603758 0.076612222 0.096363673 -0.087164621 -389.0924 0 154800 -389.0924 -389.0924 -0.050408495 -0.12854379 -0.048526974 0.025845281 -389.0924 0 154900 -389.0924 -389.0924 -0.04726129 -0.12281217 -0.046141767 0.02717007 -389.0924 0 155000 -389.0924 -389.0924 -0.00051853598 -0.015685775 -0.0029796967 0.017109864 -389.0924 0 155100 -389.0924 -389.0924 0.015420399 0.0014851695 0.016001793 0.028774234 -389.0924 0 155200 -389.0924 -389.0924 2.5287083e-06 1.0486378e-06 0.00012449182 -0.00011795434 -389.0924 0 155206 -389.0924 -389.0924 2.234022e-05 -0.00019504746 0.00019601703 6.6051092e-05 -389.0924 0 Loop time of 0.988408 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 = -389.084142186 -389.092403697 -389.092403697 Force two-norm initial, final = 0.732309 3.502e-07 Force max component initial, final = 0.618872 2.3683e-07 Final line search alpha, max atom move = 1 2.3683e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.827 | 0.827 | 0.827 | 0.0 | 83.67 Neigh | 0.04926 | 0.04926 | 0.04926 | 0.0 | 4.98 Comm | 0.028153 | 0.028153 | 0.028153 | 0.0 | 2.85 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.08283 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 89 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 : 155206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155206 -389.02991 -389.02991 341.71773 267.74451 169.62689 587.78178 -389.02991 0 155300 -389.04012 -389.04012 -2.3855669 5.3205349 -8.0421799 -4.4350556 -389.04012 0 155400 -389.0403 -389.0403 0.64678652 0.40931158 0.38229469 1.1487533 -389.0403 0 155500 -389.04031 -389.04031 -1.0114091 -1.0810981 -1.0585824 -0.89454679 -389.04031 0 155600 -389.04031 -389.04031 -0.043990872 0.011950452 -0.10899569 -0.034927378 -389.04031 0 155700 -389.04031 -389.04031 0.0022271499 0.007147285 -0.0079047128 0.0074388775 -389.04031 0 155800 -389.04031 -389.04031 0.00036180157 0.00041376493 0.00034840333 0.00032323646 -389.04031 0 155900 -389.04031 -389.04031 1.7359654e-06 4.1375187e-06 1.0587292e-05 -9.5169146e-06 -389.04031 0 156000 -389.04031 -389.04031 -3.2333673e-08 -6.9313214e-08 -7.3212596e-08 4.5524792e-08 -389.04031 0 156070 -389.04031 -389.04031 2.7272006e-09 4.4798683e-09 -2.3254119e-09 6.0271454e-09 -389.04031 0 Loop time of 0.97259 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 = -389.029909316 -389.040305425 -389.040305425 Force two-norm initial, final = 0.842331 1.50111e-11 Force max component initial, final = 0.710248 7.28299e-12 Final line search alpha, max atom move = 1 7.28299e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82449 | 0.82449 | 0.82449 | 0.0 | 84.77 Neigh | 0.037425 | 0.037425 | 0.037425 | 0.0 | 3.85 Comm | 0.027467 | 0.027467 | 0.027467 | 0.0 | 2.82 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.09 Other | | 0.08213 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 73 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 : 156070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156070 -388.99708 -388.99708 367.30848 322.37216 157.51751 622.03577 -388.99708 0 156100 -389.00666 -389.00666 -24.222832 -15.505507 -31.30587 -25.857117 -389.00666 0 156200 -389.00797 -389.00797 -1.5950343 -0.96166139 -2.9643529 -0.85908871 -389.00797 0 156300 -389.00802 -389.00802 -0.87897833 -0.26338809 -0.14137225 -2.2321746 -389.00802 0 156400 -389.00802 -389.00802 3.5309059 1.0734222 4.4140516 5.1052438 -389.00802 0 156500 -389.00802 -389.00802 0.031910589 0.018341765 0.044727833 0.03266217 -389.00802 0 156600 -389.00802 -389.00802 0.0016822723 0.0035796302 -0.0013007848 0.0027679713 -389.00802 0 156655 -389.00802 -389.00802 -0.0028602807 -0.0022438213 -0.0014235429 -0.0049134778 -389.00802 0 Loop time of 0.681462 on 1 procs for 585 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 = -388.997076452 -389.00802295 -389.00802295 Force two-norm initial, final = 0.899546 1.07358e-05 Force max component initial, final = 0.752294 5.94246e-06 Final line search alpha, max atom move = 1 5.94246e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55118 | 0.55118 | 0.55118 | 0.0 | 80.88 Neigh | 0.0541 | 0.0541 | 0.0541 | 0.0 | 7.94 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 3.03 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05482 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 116 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 : 156655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156655 -388.98659 -388.98659 362.61668 349.65672 133.86474 604.32859 -388.98659 0 156700 -388.99542 -388.99542 -67.361559 -103.62768 -71.975895 -26.481099 -388.99542 0 156800 -388.99598 -388.99598 2.1756287 1.7409908 2.2512626 2.5346328 -388.99598 0 156900 -388.99598 -388.99598 0.37049329 -0.2511825 0.45354831 0.90911406 -388.99598 0 157000 -388.99598 -388.99598 0.11298463 0.33108774 -0.26243723 0.27030337 -388.99598 0 157100 -388.99598 -388.99598 -0.089002156 -0.083042022 -0.11363297 -0.070331477 -388.99598 0 157200 -388.99598 -388.99598 2.6124153e-05 0.00017285301 -0.0010532227 0.0009587421 -388.99598 0 157300 -388.99598 -388.99598 2.4430569e-05 2.6228918e-05 1.3598246e-05 3.3464542e-05 -388.99598 0 157400 -388.99598 -388.99598 3.3161734e-07 2.6065778e-07 3.8311388e-07 3.5108035e-07 -388.99598 0 157500 -388.99598 -388.99598 -2.269887e-08 -1.4245944e-08 -1.6882858e-08 -3.6967809e-08 -388.99598 0 157503 -388.99598 -388.99598 -2.633762e-09 3.8576407e-09 -4.4258216e-09 -7.3331049e-09 -388.99598 0 Loop time of 0.975991 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 = -388.986589662 -388.995984421 -388.995984421 Force two-norm initial, final = 0.885688 1.25151e-11 Force max component initial, final = 0.731559 8.87706e-12 Final line search alpha, max atom move = 1 8.87706e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8136 | 0.8136 | 0.8136 | 0.0 | 83.36 Neigh | 0.050462 | 0.050462 | 0.050462 | 0.0 | 5.17 Comm | 0.028928 | 0.028928 | 0.028928 | 0.0 | 2.96 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.10 Other | | 0.08185 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 109 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 : 157503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157503 -388.99295 -388.99295 328.7038 343.13179 103.94705 539.03256 -388.99295 0 157600 -388.99943 -388.99943 -1.7015728 11.246615 -0.80781949 -15.543514 -388.99943 0 157700 -388.99956 -388.99956 0.013910698 -0.29834727 -0.20592789 0.54600725 -388.99956 0 157800 -388.99956 -388.99956 0.044008611 -0.033609 0.042625825 0.12300901 -388.99956 0 157900 -388.99956 -388.99956 0.003920827 0.0147762 0.028325663 -0.031339381 -388.99956 0 157974 -388.99956 -388.99956 0.00022683381 0.0017165206 -0.0024908879 0.0014548687 -388.99956 0 Loop time of 0.558707 on 1 procs for 471 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 = -388.992954397 -388.999563143 -388.999563143 Force two-norm initial, final = 0.803199 4.08909e-06 Force max component initial, final = 0.653082 3.02071e-06 Final line search alpha, max atom move = 1 3.02071e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45509 | 0.45509 | 0.45509 | 0.0 | 81.45 Neigh | 0.039553 | 0.039553 | 0.039553 | 0.0 | 7.08 Comm | 0.016737 | 0.016737 | 0.016737 | 0.0 | 3.00 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.09 Other | | 0.04672 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 157974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157974 -389.00809 -389.00809 274.04275 306.75619 73.298681 442.07338 -389.00809 0 158000 -389.01154 -389.01154 23.361093 58.253634 -6.9854173 18.815061 -389.01154 0 158100 -389.012 -389.012 0.060359481 -1.0630833 1.1173764 0.1267853 -389.012 0 158200 -389.012 -389.012 -0.66917294 -0.3982366 -0.096424841 -1.5128574 -389.012 0 158300 -389.01201 -389.01201 -0.73917204 -1.4045904 -1.1216032 0.30867753 -389.01201 0 158400 -389.01201 -389.01201 -0.047383037 -0.015818586 -0.048235097 -0.078095429 -389.01201 0 158500 -389.01201 -389.01201 -0.11752465 -0.13105234 -0.080848592 -0.14067301 -389.01201 0 158600 -389.01201 -389.01201 -0.0082276897 0.0035281751 0.012296822 -0.040508066 -389.01201 0 158628 -389.01201 -389.01201 -0.012444389 -0.0082368047 -0.0065150534 -0.022581308 -389.01201 0 Loop time of 0.750634 on 1 procs for 654 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 = -389.008094674 -389.012006475 -389.012006475 Force two-norm initial, final = 0.671732 3.7701e-05 Force max component initial, final = 0.535993 2.73792e-05 Final line search alpha, max atom move = 1 2.73792e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63573 | 0.63573 | 0.63573 | 0.0 | 84.69 Neigh | 0.028574 | 0.028574 | 0.028574 | 0.0 | 3.81 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 2.84 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.0641 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 158628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158628 -389.02501 -389.02501 206.74211 247.48231 44.600331 328.14368 -389.02501 0 158700 -389.02689 -389.02689 -10.351071 -4.7967207 -9.2011838 -17.05531 -389.02689 0 158800 -389.02694 -389.02694 1.096901 1.016354 1.0415299 1.232819 -389.02694 0 158900 -389.02695 -389.02695 0.50024819 0.043942658 0.37815709 1.0786448 -389.02695 0 159000 -389.02695 -389.02695 -1.5805844 -2.1715592 -1.1031876 -1.4670065 -389.02695 0 159100 -389.02695 -389.02695 -5.3098453e-05 -0.010677628 0.00019491859 0.010323414 -389.02695 0 159101 -389.02695 -389.02695 -0.00071630086 -0.00086280474 -0.00013905052 -0.0011470473 -389.02695 0 Loop time of 0.556941 on 1 procs for 473 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025005292 -389.026947416 -389.026947416 Force two-norm initial, final = 0.510359 2.97944e-06 Force max component initial, final = 0.398073 1.39152e-06 Final line search alpha, max atom move = 1 1.39152e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46296 | 0.46296 | 0.46296 | 0.0 | 83.13 Neigh | 0.030215 | 0.030215 | 0.030215 | 0.0 | 5.43 Comm | 0.016233 | 0.016233 | 0.016233 | 0.0 | 2.91 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.10 Other | | 0.0469 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 64 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 : 159101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159101 -389.03875 -389.03875 134.57153 174.38067 18.84159 210.49233 -389.03875 0 159200 -389.0395 -389.0395 -0.56594422 -1.2513462 -0.50304045 0.056553973 -389.0395 0 159300 -389.0395 -389.0395 -0.34206337 -0.33917344 -0.87976141 0.19274474 -389.0395 0 159400 -389.0395 -389.0395 -0.82569482 -1.135988 -1.4924576 0.15136115 -389.0395 0 159500 -389.0395 -389.0395 -0.10597009 -0.12361831 -0.094872797 -0.099419157 -389.0395 0 159600 -389.0395 -389.0395 0.00015579353 0.00012571164 0.00017319247 0.00016847648 -389.0395 0 159700 -389.0395 -389.0395 -1.3927074e-05 -1.2967092e-05 -1.5615841e-05 -1.3198289e-05 -389.0395 0 159747 -389.0395 -389.0395 9.2187075e-09 4.6821458e-08 -4.1936496e-07 4.0019963e-07 -389.0395 0 Loop time of 0.743232 on 1 procs for 646 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 = -389.038751396 -389.039500552 -389.039500552 Force two-norm initial, final = 0.337743 7.80909e-10 Force max component initial, final = 0.255445 5.09101e-10 Final line search alpha, max atom move = 1 5.09101e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63311 | 0.63311 | 0.63311 | 0.0 | 85.18 Neigh | 0.023786 | 0.023786 | 0.023786 | 0.0 | 3.20 Comm | 0.021013 | 0.021013 | 0.021013 | 0.0 | 2.83 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.06446 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 159747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159747 -389.04633 -389.04633 63.481606 96.627904 -3.7731027 97.590017 -389.04633 0 159800 -389.04648 -389.04648 -0.3043206 -0.59800803 -0.36850718 0.053553405 -389.04648 0 159900 -389.04649 -389.04649 0.048716844 0.024851485 0.25487745 -0.1335784 -389.04649 0 160000 -389.04649 -389.04649 0.25813803 0.19973716 0.036680958 0.53799597 -389.04649 0 160100 -389.04649 -389.04649 0.052625883 0.21714026 -0.11158209 0.05231948 -389.04649 0 160200 -389.04649 -389.04649 0.016453016 0.012323648 0.0054913321 0.031544067 -389.04649 0 160300 -389.04649 -389.04649 -0.00014284394 -0.00011632084 -2.0470032e-05 -0.00029174097 -389.04649 0 160400 -389.04649 -389.04649 8.8673324e-07 2.9344927e-06 -2.5728712e-06 2.2985782e-06 -389.04649 0 160500 -389.04649 -389.04649 5.7456022e-08 4.8264843e-08 5.6795825e-08 6.7307398e-08 -389.04649 0 160530 -389.04649 -389.04649 -1.6770274e-10 1.0937057e-09 -5.581306e-09 3.984492e-09 -389.04649 0 Loop time of 0.905692 on 1 procs for 783 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 = -389.046329959 -389.046488541 -389.046488541 Force two-norm initial, final = 0.168972 1.44366e-11 Force max component initial, final = 0.118458 6.77599e-12 Final line search alpha, max atom move = 1 6.77599e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78137 | 0.78137 | 0.78137 | 0.0 | 86.27 Neigh | 0.01719 | 0.01719 | 0.01719 | 0.0 | 1.90 Comm | 0.025519 | 0.025519 | 0.025519 | 0.0 | 2.82 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.0806 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 160530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160530 -389.04634 -389.04634 -4.8365015 18.620823 -24.397754 -8.7325741 -389.04634 0 160600 -389.04634 -389.04634 -0.1851443 -0.35289662 0.18854367 -0.39107996 -389.04634 0 160700 -389.04634 -389.04634 -0.085694015 -0.27146628 0.064286881 -0.049902646 -389.04634 0 160800 -389.04634 -389.04634 -0.013222776 -0.040081041 -0.0025751599 0.0029878714 -389.04634 0 160900 -389.04634 -389.04634 -3.1446958e-05 0.00012906715 -9.9648389e-06 -0.00021344319 -389.04634 0 161000 -389.04634 -389.04634 3.0023297e-06 -3.5088093e-05 -2.7948453e-05 7.2043535e-05 -389.04634 0 161100 -389.04634 -389.04634 6.0066851e-08 6.0348322e-08 5.984875e-08 6.0003482e-08 -389.04634 0 161200 -389.04634 -389.04634 -3.7798316e-09 -7.1313564e-10 -5.5600674e-09 -5.0662917e-09 -389.04634 0 161205 -389.04634 -389.04634 5.7232359e-09 -2.8580213e-09 1.2505097e-08 7.5226315e-09 -389.04634 0 Loop time of 0.704777 on 1 procs for 675 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 = -389.046335527 -389.04633775 -389.04633775 Force two-norm initial, final = 0.0388199 2.12268e-11 Force max component initial, final = 0.0296179 1.51811e-11 Final line search alpha, max atom move = 1 1.51811e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.622 | 0.622 | 0.622 | 0.0 | 88.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 2.73 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.10 Other | | 0.06268 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 161205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161205 -389.03876 -389.03876 -72.165117 -59.219938 -44.76745 -112.50796 -389.03876 0 161300 -389.03897 -389.03897 -6.3364607 -4.19764 -2.8791273 -11.932615 -389.03897 0 161400 -389.03897 -389.03897 -0.4946489 -0.11777896 -0.079625945 -1.2865418 -389.03897 0 161500 -389.03897 -389.03897 -0.82991508 -1.8403177 0.39626764 -1.0456952 -389.03897 0 161600 -389.03897 -389.03897 0.166525 0.12999609 0.47471077 -0.10513185 -389.03897 0 161700 -389.03897 -389.03897 0.0024936197 0.013229891 0.00045186321 -0.0062008948 -389.03897 0 161800 -389.03897 -389.03897 1.4280541e-05 -3.3725711e-05 2.1747607e-05 5.4819728e-05 -389.03897 0 161846 -389.03897 -389.03897 -5.8050279e-05 2.7282927e-05 0.00062835301 -0.00082978677 -389.03897 0 Loop time of 0.68484 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038761134 -389.038973393 -389.038973393 Force two-norm initial, final = 0.166632 1.27825e-06 Force max component initial, final = 0.136579 1.00731e-06 Final line search alpha, max atom move = 1 1.00731e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59287 | 0.59287 | 0.59287 | 0.0 | 86.57 Neigh | 0.012592 | 0.012592 | 0.012592 | 0.0 | 1.84 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.77 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.09 Other | | 0.05966 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19384 ave 19384 max 19384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19384 Ave neighs/atom = 167.103 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 : 161846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161846 -389.025 -389.025 -140.12789 -136.46571 -66.4417 -217.47627 -389.025 0 161900 -389.02581 -389.02581 9.665568 1.7316095 17.604797 9.6602975 -389.02581 0 162000 -389.02584 -389.02584 1.0868184 3.7512267 1.7546667 -2.2454382 -389.02584 0 162100 -389.02584 -389.02584 -0.0088894853 0.035993301 -0.05756203 -0.0050997263 -389.02584 0 162200 -389.02584 -389.02584 0.090565682 0.069466403 0.11335529 0.088875357 -389.02584 0 162300 -389.02584 -389.02584 -0.044755257 -0.044139084 -0.035300787 -0.0548259 -389.02584 0 162400 -389.02584 -389.02584 -6.6976459e-06 -4.3090048e-05 -1.0764565e-06 2.4073567e-05 -389.02584 0 162500 -389.02584 -389.02584 -2.0530101e-07 -2.446406e-07 -2.4505812e-07 -1.2620431e-07 -389.02584 0 162519 -389.02584 -389.02584 2.7694217e-08 -3.0428484e-08 -1.7850072e-08 1.3136121e-07 -389.02584 0 Loop time of 0.738619 on 1 procs for 673 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 = -389.024996941 -389.025837264 -389.025837264 Force two-norm initial, final = 0.327632 1.66212e-10 Force max component initial, final = 0.263973 1.59444e-10 Final line search alpha, max atom move = 1 1.59444e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62821 | 0.62821 | 0.62821 | 0.0 | 85.05 Neigh | 0.024797 | 0.024797 | 0.024797 | 0.0 | 3.36 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 2.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06387 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 162519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162519 -389.008 -389.008 -208.27442 -210.08553 -89.843335 -324.89438 -389.008 0 162600 -389.00996 -389.00996 28.027132 45.947582 3.0681921 35.065622 -389.00996 0 162700 -389.01004 -389.01004 -0.75562519 -2.439775 -0.62860677 0.80150617 -389.01004 0 162800 -389.01004 -389.01004 -0.56795235 -0.89022502 -0.36385589 -0.44977614 -389.01004 0 162900 -389.01004 -389.01004 0.026543009 0.27350841 -0.31710277 0.12322339 -389.01004 0 163000 -389.01004 -389.01004 0.035687033 0.038519881 0.025205666 0.043335551 -389.01004 0 163100 -389.01004 -389.01004 -0.00029700678 -0.0016710247 0.00019953162 0.00058047269 -389.01004 0 163200 -389.01004 -389.01004 8.5675047e-07 -6.3024433e-06 1.6445221e-05 -7.5725259e-06 -389.01004 0 163300 -389.01004 -389.01004 9.5236757e-10 -9.5204618e-09 1.3366543e-08 -9.8897897e-10 -389.01004 0 163359 -389.01004 -389.01004 -3.2737472e-10 -2.91289e-10 8.0603042e-11 -7.714382e-10 -389.01004 0 Loop time of 0.932312 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 = -389.007998462 -389.010043914 -389.010043914 Force two-norm initial, final = 0.490716 3.17474e-12 Force max component initial, final = 0.394259 9.36119e-13 Final line search alpha, max atom move = 1 9.36119e-13 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78817 | 0.78817 | 0.78817 | 0.0 | 84.54 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 3.71 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 2.91 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.0813 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 163359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163359 -388.99262 -388.99262 -276.12538 -275.89575 -115.43112 -437.04927 -388.99262 0 163400 -388.99638 -388.99638 21.309023 6.7887651 31.351507 25.786799 -388.99638 0 163500 -388.9967 -388.9967 4.7837857 8.1485677 15.62018 -9.4173904 -388.9967 0 163600 -388.99673 -388.99673 1.8738738 2.5830585 1.4838318 1.554731 -388.99673 0 163700 -388.99673 -388.99673 -0.14260076 -0.11275455 0.065805471 -0.3808532 -388.99673 0 163800 -388.99673 -388.99673 0.20761248 0.35994052 0.32777176 -0.064874829 -388.99673 0 163900 -388.99673 -388.99673 0.0029360474 -0.039102092 -0.0047272258 0.05263746 -388.99673 0 164000 -388.99673 -388.99673 -0.0033927765 -0.064810943 0.031394977 0.023237637 -388.99673 0 164100 -388.99673 -388.99673 0.039046277 0.033162799 0.039565776 0.044410255 -388.99673 0 164160 -388.99673 -388.99673 0.0010142896 -0.0027991908 0.007645155 -0.0018030954 -388.99673 0 Loop time of 0.911017 on 1 procs for 801 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 = -388.992620424 -388.996726468 -388.996726468 Force two-norm initial, final = 0.654589 1.01272e-05 Force max component initial, final = 0.530146 9.26717e-06 Final line search alpha, max atom move = 1 9.26717e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74617 | 0.74617 | 0.74617 | 0.0 | 81.91 Neigh | 0.061006 | 0.061006 | 0.061006 | 0.0 | 6.70 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 2.99 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.09 Other | | 0.07563 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 122 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 : 164160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164160 -388.98605 -388.98605 -342.75866 -330.05288 -143.81727 -554.40583 -388.98605 0 164200 -388.9927 -388.9927 10.444531 15.744745 4.3744226 11.214425 -388.9927 0 164300 -388.99334 -388.99334 -0.10580154 -0.14738776 -0.30286643 0.13284956 -388.99334 0 164400 -388.99335 -388.99335 2.1151429 3.5159767 2.7777051 0.051746981 -388.99335 0 164500 -388.99335 -388.99335 0.67881817 0.48127819 1.623772 -0.068595709 -388.99335 0 164600 -388.99335 -388.99335 0.060500774 -0.20906917 0.23027421 0.16029728 -388.99335 0 164700 -388.99335 -388.99335 0.073232864 0.06722752 0.14448287 0.0079882008 -388.99335 0 164800 -388.99335 -388.99335 0.042559827 0.030538734 -0.051389168 0.14852992 -388.99335 0 164900 -388.99335 -388.99335 -0.10496034 -0.02816534 -0.17624937 -0.11046632 -388.99335 0 165000 -388.99335 -388.99335 0.0002259346 0.00090690925 0.00049356805 -0.00072267349 -388.99335 0 165100 -388.99335 -388.99335 9.0082587e-08 2.9671088e-07 -7.192391e-08 4.5460789e-08 -388.99335 0 165200 -388.99335 -388.99335 -1.1853723e-07 1.0493908e-06 -8.1412852e-07 -5.9087394e-07 -388.99335 0 165300 -388.99335 -388.99335 1.7086816e-08 7.3231536e-09 2.8561783e-08 1.5375513e-08 -388.99335 0 165395 -388.99335 -388.99335 -1.0733936e-09 -5.0064971e-10 3.8921664e-10 -3.1087477e-09 -388.99335 0 Loop time of 1.36792 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 = -388.986050243 -388.993354734 -388.993354734 Force two-norm initial, final = 0.817729 7.46718e-12 Force max component initial, final = 0.672103 3.7687e-12 Final line search alpha, max atom move = 1 3.7687e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 85.30 Neigh | 0.041384 | 0.041384 | 0.041384 | 0.0 | 3.03 Comm | 0.038993 | 0.038993 | 0.038993 | 0.0 | 2.85 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.10 Other | | 0.119 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 84 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 : 165395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165395 -388.9977 -388.9977 -400.54143 -363.26337 -172.1558 -666.20513 -388.9977 0 165400 -389.00245 -389.00245 284.32532 452.64569 -383.10901 783.43928 -389.00245 0 165500 -389.00884 -389.00884 4.4669437 3.9507885 9.208772 0.24127058 -389.00884 0 165600 -389.00897 -389.00897 1.0699337 1.0633059 1.1520647 0.9944305 -389.00897 0 165700 -389.00897 -389.00897 0.054716076 -0.1345507 -0.31815763 0.61685656 -389.00897 0 165800 -389.00897 -389.00897 0.035465845 0.057685246 0.033231542 0.015480748 -389.00897 0 165900 -389.00897 -389.00897 -0.0035303397 -0.015714307 0.012379581 -0.0072562927 -389.00897 0 166000 -389.00897 -389.00897 -0.038181881 -0.018221263 -0.059018902 -0.037305479 -389.00897 0 166100 -389.00897 -389.00897 -0.0011918867 0.00020234785 -0.0017008748 -0.0020771332 -389.00897 0 166200 -389.00897 -389.00897 0.00031385818 0.00036392751 0.00030725379 0.00027039323 -389.00897 0 166300 -389.00897 -389.00897 1.7138095e-07 3.521589e-07 4.5334505e-08 1.1664944e-07 -389.00897 0 166388 -389.00897 -389.00897 -1.0533901e-07 -7.3139011e-08 -9.9811349e-08 -1.4306668e-07 -389.00897 0 Loop time of 1.1414 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997704074 -389.008972352 -389.008972352 Force two-norm initial, final = 0.963643 2.3112e-10 Force max component initial, final = 0.806974 1.73301e-10 Final line search alpha, max atom move = 1 1.73301e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96308 | 0.96308 | 0.96308 | 0.0 | 84.38 Neigh | 0.046157 | 0.046157 | 0.046157 | 0.0 | 4.04 Comm | 0.032778 | 0.032778 | 0.032778 | 0.0 | 2.87 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.09 Other | | 0.09806 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 90 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 : 166388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166388 -389.0366 -389.0366 -437.03301 -363.91564 -194.81851 -752.36487 -389.0366 0 166400 -389.04568 -389.04568 -32.76013 -73.931713 -9.2351443 -15.113534 -389.04568 0 166500 -389.05076 -389.05076 14.73472 11.353461 21.154348 11.69635 -389.05076 0 166600 -389.05091 -389.05091 -2.1957461 -1.98033 -2.4451343 -2.1617741 -389.05091 0 166700 -389.05091 -389.05091 -0.83218082 -0.50425682 -1.2061919 -0.78609372 -389.05091 0 166800 -389.05091 -389.05091 0.53508276 0.72159843 0.24223655 0.6414133 -389.05091 0 166900 -389.05091 -389.05091 0.048096366 0.070787947 0.13064794 -0.057146786 -389.05091 0 167000 -389.05091 -389.05091 0.071770272 0.027416457 -0.061903568 0.24979793 -389.05091 0 167100 -389.05091 -389.05091 -0.017712731 -0.029980132 -0.027595751 0.0044376911 -389.05091 0 167200 -389.05091 -389.05091 0.0085902274 -0.043984284 -0.01459544 0.084350406 -389.05091 0 167300 -389.05091 -389.05091 0.0013411968 -0.010807691 -0.0033153777 0.018146659 -389.05091 0 167400 -389.05091 -389.05091 0.0019866228 -0.014982024 0.020813835 0.00012805797 -389.05091 0 167500 -389.05091 -389.05091 -3.5504419e-05 0.00012848013 -0.00019557081 -3.9422578e-05 -389.05091 0 167600 -389.05091 -389.05091 -1.2053901e-07 -1.2026626e-07 -1.1943655e-07 -1.2191422e-07 -389.05091 0 167700 -389.05091 -389.05091 -5.4394259e-10 -1.4813298e-09 1.5635387e-10 -3.0685187e-10 -389.05091 0 167753 -389.05091 -389.05091 -1.7904876e-09 -2.190454e-09 -1.7217096e-09 -1.459299e-09 -389.05091 0 Loop time of 1.55683 on 1 procs for 1365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036602827 -389.050909002 -389.050909002 Force two-norm initial, final = 1.06436 5.03835e-12 Force max component initial, final = 0.910391 2.64748e-12 Final line search alpha, max atom move = 1 2.64748e-12 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3246 | 1.3246 | 1.3246 | 0.0 | 85.08 Neigh | 0.05014 | 0.05014 | 0.05014 | 0.0 | 3.22 Comm | 0.044546 | 0.044546 | 0.044546 | 0.0 | 2.86 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.02 Modify | 0.0015244 | 0.0015244 | 0.0015244 | 0.0 | 0.10 Other | | 0.1357 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 95 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 : 167753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167753 -389.10548 -389.10548 -439.97303 -327.48535 -204.33274 -788.10099 -389.10548 0 167800 -389.11829 -389.11829 184.78979 173.8117 185.98481 194.57288 -389.11829 0 167900 -389.11993 -389.11993 9.9847068 31.179414 4.3057931 -5.5310864 -389.11993 0 168000 -389.11995 -389.11995 -3.3435285 0.5392109 -6.0782618 -4.4915345 -389.11995 0 168100 -389.11996 -389.11996 -1.2574546 -0.76914707 -0.42767137 -2.5755452 -389.11996 0 168200 -389.11996 -389.11996 0.59181545 0.69805373 0.53972863 0.53766397 -389.11996 0 168300 -389.11996 -389.11996 -0.0035842713 -0.0039129679 -0.0036364997 -0.0032033463 -389.11996 0 168400 -389.11996 -389.11996 -0.00041687896 -0.00028579596 -0.00038617221 -0.0005786687 -389.11996 0 168477 -389.11996 -389.11996 1.0811234e-07 1.0561491e-07 1.1699117e-07 1.0173094e-07 -389.11996 0 Loop time of 0.872952 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 = -389.105481977 -389.119961406 -389.119961406 Force two-norm initial, final = 1.09002 1.23051e-09 Force max component initial, final = 0.952535 2.79174e-10 Final line search alpha, max atom move = 1 2.79174e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70765 | 0.70765 | 0.70765 | 0.0 | 81.06 Neigh | 0.064502 | 0.064502 | 0.064502 | 0.0 | 7.39 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 3.03 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.09 Other | | 0.07343 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 127 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168477 -389.19698 -389.19698 -408.40428 -265.11631 -196.61319 -763.48334 -389.19698 0 168500 -389.20635 -389.20635 53.685989 57.498909 51.438388 52.12067 -389.20635 0 168600 -389.20894 -389.20894 -1.6280776 -2.3017038 -1.9243636 -0.65816563 -389.20894 0 168700 -389.20895 -389.20895 -2.0714448 -2.2119093 -0.67552623 -3.3268989 -389.20895 0 168800 -389.20895 -389.20895 -0.43427985 -0.43250574 -0.73242724 -0.13790658 -389.20895 0 168900 -389.20895 -389.20895 -2.20515 -4.4369468 -0.57176905 -1.6067342 -389.20895 0 169000 -389.20895 -389.20895 -0.36083036 -0.59926236 -0.053410007 -0.42981871 -389.20895 0 169100 -389.20895 -389.20895 -0.15579364 -0.17425221 -0.063852961 -0.22927573 -389.20895 0 169200 -389.20895 -389.20895 -0.027437868 -0.035664077 -0.0069205141 -0.039729012 -389.20895 0 169300 -389.20895 -389.20895 -0.038304154 -0.011888076 -0.054582788 -0.048441599 -389.20895 0 169400 -389.20895 -389.20895 -0.0016969626 -0.0048965195 9.8953348e-05 -0.00029332174 -389.20895 0 169500 -389.20895 -389.20895 -0.00016667199 -0.00079959744 0.00032626434 -2.6682885e-05 -389.20895 0 169600 -389.20895 -389.20895 4.3673908e-07 4.7386266e-07 5.4944946e-07 2.8690513e-07 -389.20895 0 169700 -389.20895 -389.20895 4.169683e-08 7.5392633e-08 5.6305929e-08 -6.6080713e-09 -389.20895 0 169724 -389.20895 -389.20895 8.6026694e-10 5.9551752e-09 -1.5033211e-09 -1.8710533e-09 -389.20895 0 Loop time of 1.34365 on 1 procs for 1247 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 = -389.196978934 -389.208950135 -389.208950135 Force two-norm initial, final = 1.03427 1.12375e-11 Force max component initial, final = 0.921774 7.18194e-12 Final line search alpha, max atom move = 1 7.18194e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 84.98 Neigh | 0.046461 | 0.046461 | 0.046461 | 0.0 | 3.46 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 2.88 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.10 Other | | 0.1151 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 94 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 : 169724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169724 -389.29768 -389.29768 -354.52878 -198.27258 -174.32428 -690.98947 -389.29768 0 169800 -389.30597 -389.30597 20.806064 21.113456 21.008975 20.295761 -389.30597 0 169900 -389.30621 -389.30621 0.69219407 1.2723628 1.0129743 -0.2087549 -389.30621 0 170000 -389.30621 -389.30621 -1.6934843 -0.96450441 -2.768553 -1.3473956 -389.30621 0 170100 -389.30621 -389.30621 0.39033791 0.61200943 0.58212754 -0.023123245 -389.30621 0 170200 -389.30621 -389.30621 0.01026 0.066279565 -0.045762458 0.010262894 -389.30621 0 170300 -389.30621 -389.30621 0.024391264 0.015172048 0.022045401 0.035956345 -389.30621 0 170400 -389.30621 -389.30621 0.00029381694 -0.0013568045 -0.00010708138 0.0023453367 -389.30621 0 170434 -389.30621 -389.30621 0.0014451191 -0.010667521 0.0063462628 0.0086566151 -389.30621 0 Loop time of 0.796822 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 = -389.297683222 -389.306211977 -389.306211977 Force two-norm initial, final = 0.920015 1.83354e-05 Force max component initial, final = 0.833493 1.28556e-05 Final line search alpha, max atom move = 1 1.28556e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63664 | 0.63664 | 0.63664 | 0.0 | 79.90 Neigh | 0.07079 | 0.07079 | 0.07079 | 0.0 | 8.88 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 3.09 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.10 Other | | 0.06381 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 151 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170434 -389.39452 -389.39452 -293.10003 -144.92341 -143.26855 -591.10814 -389.39452 0 170500 -389.39977 -389.39977 -18.920616 -18.28924 -1.0568217 -37.415787 -389.39977 0 170600 -389.39996 -389.39996 0.024755292 1.8667282 1.1658773 -2.9583397 -389.39996 0 170700 -389.39997 -389.39997 0.23485558 -0.93699527 2.0531354 -0.41157337 -389.39997 0 170800 -389.39997 -389.39997 -0.044861034 -0.036396666 -0.049544587 -0.048641848 -389.39997 0 170900 -389.39997 -389.39997 -1.1260142e-06 5.4946641e-05 -1.3114624e-05 -4.5210059e-05 -389.39997 0 171000 -389.39997 -389.39997 5.9933459e-09 2.0826162e-08 1.9519334e-08 -2.2365458e-08 -389.39997 0 171015 -389.39997 -389.39997 -1.6469679e-09 -1.1584543e-07 -4.8958034e-08 1.5986256e-07 -389.39997 0 Loop time of 0.669862 on 1 procs for 581 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 = -389.394523544 -389.399969348 -389.399969348 Force two-norm initial, final = 0.776921 2.73099e-10 Force max component initial, final = 0.712517 1.92739e-10 Final line search alpha, max atom move = 1 1.92739e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53005 | 0.53005 | 0.53005 | 0.0 | 79.13 Neigh | 0.064827 | 0.064827 | 0.064827 | 0.0 | 9.68 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 3.10 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.05343 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171015 -389.47772 -389.47772 -234.23832 -113.86492 -108.63925 -480.21078 -389.47772 0 171100 -389.48084 -389.48084 19.293395 14.731665 21.252733 21.895785 -389.48084 0 171200 -389.48087 -389.48087 -0.083280962 -0.044975403 -0.11826703 -0.086600451 -389.48087 0 171300 -389.48087 -389.48087 0.0004663643 0.016972128 0.036307799 -0.051880834 -389.48087 0 171400 -389.48087 -389.48087 -0.00095334394 0.0016873659 -0.0049650278 0.00041763008 -389.48087 0 171500 -389.48087 -389.48087 0.00062467203 0.00083580796 0.00057971347 0.00045849468 -389.48087 0 171600 -389.48087 -389.48087 -2.0850357e-05 -1.9639097e-05 -2.2098341e-05 -2.0813633e-05 -389.48087 0 171700 -389.48087 -389.48087 1.5384899e-07 2.4373581e-07 -2.2774768e-08 2.4058591e-07 -389.48087 0 171800 -389.48087 -389.48087 -5.3478118e-09 3.1998108e-09 -1.1736608e-08 -7.5066377e-09 -389.48087 0 171836 -389.48087 -389.48087 9.2909508e-10 1.2933527e-09 1.0251049e-10 1.391422e-09 -389.48087 0 Loop time of 0.928207 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477724558 -389.480867978 -389.480867978 Force two-norm initial, final = 0.626423 3.23585e-12 Force max component initial, final = 0.578545 1.67667e-12 Final line search alpha, max atom move = 1 1.67667e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78597 | 0.78597 | 0.78597 | 0.0 | 84.68 Neigh | 0.033198 | 0.033198 | 0.033198 | 0.0 | 3.58 Comm | 0.026692 | 0.026692 | 0.026692 | 0.0 | 2.88 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.10 Other | | 0.08125 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 171836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171836 -389.54114 -389.54114 -178.57086 -99.536256 -73.620791 -362.55555 -389.54114 0 171900 -389.54269 -389.54269 5.6941105 5.9500788 7.0964056 4.0358471 -389.54269 0 172000 -389.54272 -389.54272 -0.054280205 -0.060092504 0.51809059 -0.6208387 -389.54272 0 172100 -389.54272 -389.54272 0.36949505 0.48699033 0.47986022 0.1416346 -389.54272 0 172200 -389.54272 -389.54272 0.00010924741 -0.090116463 0.042511218 0.047932987 -389.54272 0 172300 -389.54272 -389.54272 -0.012552455 -0.012431723 -0.026214939 0.00098929788 -389.54272 0 172400 -389.54272 -389.54272 -0.00020267796 -0.00016936964 -0.00020339814 -0.00023526611 -389.54272 0 172431 -389.54272 -389.54272 5.4246378e-06 -3.9327933e-05 5.0001247e-06 5.0601721e-05 -389.54272 0 Loop time of 0.688182 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 = -389.541144778 -389.542717373 -389.542717373 Force two-norm initial, final = 0.473221 8.75098e-08 Force max component initial, final = 0.436635 6.09494e-08 Final line search alpha, max atom move = 1 6.09494e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57735 | 0.57735 | 0.57735 | 0.0 | 83.89 Neigh | 0.031005 | 0.031005 | 0.031005 | 0.0 | 4.51 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 2.88 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.05921 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 172431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172431 -389.58165 -389.58165 -120.30254 -82.570868 -39.769662 -238.56709 -389.58165 0 172500 -389.58224 -389.58224 -8.2387699 -1.8788525 -20.364059 -2.4733982 -389.58224 0 172600 -389.58225 -389.58225 0.45874329 0.093740315 0.93483131 0.34765824 -389.58225 0 172700 -389.58225 -389.58225 0.95088066 1.6295471 1.3670586 -0.14396372 -389.58225 0 172800 -389.58225 -389.58225 -0.51238292 -0.85604799 -2.1648703 1.4837695 -389.58225 0 172900 -389.58225 -389.58225 0.079091116 0.071133194 0.076682636 0.089457516 -389.58225 0 173000 -389.58225 -389.58225 0.04885192 0.069836548 0.080238497 -0.0035192851 -389.58225 0 173100 -389.58225 -389.58225 -0.0058381264 -0.0034188135 -0.001730998 -0.012364568 -389.58225 0 173200 -389.58225 -389.58225 -0.00015100545 -0.00012506435 -0.00021728629 -0.00011066571 -389.58225 0 173300 -389.58225 -389.58225 -9.1473151e-06 -2.510921e-05 2.6345807e-06 -4.967316e-06 -389.58225 0 173400 -389.58225 -389.58225 -2.9051205e-07 9.491448e-07 -6.3439829e-07 -1.1862827e-06 -389.58225 0 173458 -389.58225 -389.58225 7.8208173e-10 1.546279e-09 8.7999899e-10 -8.0032774e-11 -389.58225 0 Loop time of 1.12306 on 1 procs for 1027 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 = -389.581652638 -389.582250883 -389.582250883 Force two-norm initial, final = 0.314279 5.31715e-12 Force max component initial, final = 0.287237 1.86138e-12 Final line search alpha, max atom move = 1 1.86138e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97119 | 0.97119 | 0.97119 | 0.0 | 86.48 Neigh | 0.019247 | 0.019247 | 0.019247 | 0.0 | 1.71 Comm | 0.031523 | 0.031523 | 0.031523 | 0.0 | 2.81 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.10 Other | | 0.09976 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 173458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173458 -389.59869 -389.59869 -58.29457 -52.782609 -8.6648238 -113.43628 -389.59869 0 173500 -389.5988 -389.5988 9.6947298 6.012471 13.10208 9.9696382 -389.5988 0 173600 -389.5988 -389.5988 -0.53906986 -0.77995565 -0.54956191 -0.28769201 -389.5988 0 173700 -389.5988 -389.5988 -0.04569089 -0.070697177 -0.034748462 -0.031627031 -389.5988 0 173800 -389.5988 -389.5988 -0.0064364559 -0.0069156493 0.00046898676 -0.012862705 -389.5988 0 173900 -389.5988 -389.5988 1.7361818e-07 1.8969369e-07 1.1929196e-07 2.1186888e-07 -389.5988 0 174000 -389.5988 -389.5988 -1.7406157e-09 9.8255605e-10 -1.0973041e-09 -5.1070991e-09 -389.5988 0 174068 -389.5988 -389.5988 1.5484193e-08 1.3342451e-08 1.422246e-08 1.8887667e-08 -389.5988 0 Loop time of 0.663129 on 1 procs for 610 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 = -389.59869168 -389.598804222 -389.598804222 Force two-norm initial, final = 0.15314 3.27483e-11 Force max component initial, final = 0.136556 2.2738e-11 Final line search alpha, max atom move = 1 2.2738e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56986 | 0.56986 | 0.56986 | 0.0 | 85.93 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 2.34 Comm | 0.018772 | 0.018772 | 0.018772 | 0.0 | 2.83 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05819 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 34 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 : 174068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174068 -389.59404 -389.59404 2.0348756 -16.612402 17.531756 5.1852733 -389.59404 0 174100 -389.59404 -389.59404 0.14177345 0.25293669 0.048393709 0.12398995 -389.59404 0 174200 -389.59404 -389.59404 0.015808126 0.015288052 0.017068618 0.015067709 -389.59404 0 174275 -389.59404 -389.59404 3.5382722e-05 0.00027537416 0.00017606325 -0.00034528925 -389.59404 0 Loop time of 0.221375 on 1 procs for 207 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594035023 -389.594040682 -389.594040682 Force two-norm initial, final = 0.0310163 6.00314e-07 Force max component initial, final = 0.0211032 4.15628e-07 Final line search alpha, max atom move = 1 4.15628e-07 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1956 | 0.1956 | 0.1956 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059361 | 0.0059361 | 0.0059361 | 0.0 | 2.68 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.10 Other | | 0.01957 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 174275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174275 -389.56447 -389.56447 85.489922 35.567964 52.151364 168.75044 -389.56447 0 174300 -389.56472 -389.56472 -10.357275 -4.6188988 -16.726915 -9.7260122 -389.56472 0 174400 -389.56477 -389.56477 7.9479569 8.5036975 8.8220829 6.5180902 -389.56477 0 174500 -389.56477 -389.56477 -0.0024234182 -0.0031509275 -0.0012505406 -0.0028687864 -389.56477 0 174600 -389.56477 -389.56477 -1.5584853e-05 -2.4176468e-05 -0.0001102256 8.7647513e-05 -389.56477 0 174700 -389.56477 -389.56477 -2.9666717e-08 -7.05342e-08 -7.2739027e-08 5.4273078e-08 -389.56477 0 174705 -389.56477 -389.56477 1.8705954e-07 2.1116563e-07 1.7893117e-07 1.7108183e-07 -389.56477 0 Loop time of 0.495594 on 1 procs for 430 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 = -389.56447006 -389.564771292 -389.564771292 Force two-norm initial, final = 0.221758 4.41346e-10 Force max component initial, final = 0.203128 2.54225e-10 Final line search alpha, max atom move = 1 2.54225e-10 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41161 | 0.41161 | 0.41161 | 0.0 | 83.05 Neigh | 0.026982 | 0.026982 | 0.026982 | 0.0 | 5.44 Comm | 0.0145 | 0.0145 | 0.0145 | 0.0 | 2.93 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.04199 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 174705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174705 -389.53781 -389.53781 63.190563 27.83427 34.394597 127.34282 -389.53781 0 174800 -389.53804 -389.53804 0.10334225 -1.2839165 0.80045118 0.79349212 -389.53804 0 174900 -389.53804 -389.53804 0.077761873 0.07152466 0.095539102 0.066221857 -389.53804 0 175000 -389.53804 -389.53804 0.0026014002 0.0050997869 -0.018727756 0.02143217 -389.53804 0 175017 -389.53804 -389.53804 0.0018724157 0.0016449737 0.00363806 0.00033421347 -389.53804 0 Loop time of 0.360116 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.53780655 -389.538036948 -389.538036948 Force two-norm initial, final = 0.168248 1.00768e-05 Force max component initial, final = 0.153303 4.38021e-06 Final line search alpha, max atom move = 1 4.38021e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29586 | 0.29586 | 0.29586 | 0.0 | 82.16 Neigh | 0.023017 | 0.023017 | 0.023017 | 0.0 | 6.39 Comm | 0.010688 | 0.010688 | 0.010688 | 0.0 | 2.97 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.09 Other | | 0.03016 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 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 : 175017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175017 -389.4988 -389.4988 106.69821 60.759683 43.351931 215.983 -389.4988 0 175100 -389.49936 -389.49936 -5.1268263 -12.482786 -4.5030995 1.6054069 -389.49936 0 175200 -389.49937 -389.49937 -0.038551418 -0.027194303 0.0097327476 -0.098192698 -389.49937 0 175300 -389.49937 -389.49937 -0.039892859 0.031746597 -0.08593553 -0.065489644 -389.49937 0 175400 -389.49937 -389.49937 -0.83215129 -0.96095689 -0.75763108 -0.7778659 -389.49937 0 175500 -389.49937 -389.49937 0.0018978831 0.0017673518 0.0021020248 0.0018242729 -389.49937 0 175600 -389.49937 -389.49937 -0.00020786647 -0.00011287159 -0.00030721424 -0.00020351357 -389.49937 0 175700 -389.49937 -389.49937 2.3296021e-05 2.7782325e-05 1.9159444e-05 2.2946295e-05 -389.49937 0 175800 -389.49937 -389.49937 -6.8753433e-08 -4.4928758e-08 -2.2827377e-07 6.6942233e-08 -389.49937 0 175833 -389.49937 -389.49937 9.2944319e-09 1.1745458e-08 1.5968146e-08 1.6969157e-10 -389.49937 0 Loop time of 0.915194 on 1 procs for 816 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 = -389.49879882 -389.499369448 -389.499369448 Force two-norm initial, final = 0.282633 3.39044e-11 Force max component initial, final = 0.260037 1.92296e-11 Final line search alpha, max atom move = 1 1.92296e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7735 | 0.7735 | 0.7735 | 0.0 | 84.52 Neigh | 0.03667 | 0.03667 | 0.03667 | 0.0 | 4.01 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.07772 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 175833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175833 -389.45336 -389.45336 139.19998 87.216848 45.834023 284.54908 -389.45336 0 175900 -389.45422 -389.45422 7.9228243 17.245838 -2.7289717 9.2516062 -389.45422 0 176000 -389.45429 -389.45429 0.20488788 1.0408443 -0.16340115 -0.26277954 -389.45429 0 176100 -389.45429 -389.45429 -0.11506332 -0.11163259 -0.12033002 -0.11322735 -389.45429 0 176200 -389.45429 -389.45429 0.067497446 0.090919203 0.048578526 0.062994609 -389.45429 0 176300 -389.45429 -389.45429 5.4507614e-08 1.9493097e-06 -8.9872977e-07 -8.8705711e-07 -389.45429 0 176400 -389.45429 -389.45429 -1.4954998e-07 -2.3628756e-07 -2.7947737e-08 -1.8441463e-07 -389.45429 0 176465 -389.45429 -389.45429 4.5473455e-10 -1.663227e-08 1.1247237e-08 6.7492362e-09 -389.45429 0 Loop time of 0.721334 on 1 procs for 632 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 = -389.453363379 -389.454293838 -389.454293838 Force two-norm initial, final = 0.370821 2.62295e-11 Force max component initial, final = 0.342642 2.00318e-11 Final line search alpha, max atom move = 1 2.00318e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59498 | 0.59498 | 0.59498 | 0.0 | 82.48 Neigh | 0.044416 | 0.044416 | 0.044416 | 0.0 | 6.16 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 2.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.10 Other | | 0.05976 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 92 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 : 176465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176465 -389.40699 -389.40699 160.30808 105.65637 44.388474 330.87941 -389.40699 0 176500 -389.40809 -389.40809 10.773757 12.829016 8.2189681 11.273288 -389.40809 0 176600 -389.40819 -389.40819 0.49600293 -0.81690216 2.4141459 -0.10923502 -389.40819 0 176700 -389.4082 -389.4082 -0.21117876 -0.13961889 -0.099567609 -0.39434978 -389.4082 0 176800 -389.4082 -389.4082 -0.11865684 -0.62166022 0.31884208 -0.053152386 -389.4082 0 176900 -389.4082 -389.4082 0.0011194354 0.0022431396 0.000670607 0.00044455962 -389.4082 0 177000 -389.4082 -389.4082 0.0001876564 0.00018621443 0.0001248795 0.00025187527 -389.4082 0 177100 -389.4082 -389.4082 1.6790844e-07 -9.5284e-07 3.5083141e-07 1.1057339e-06 -389.4082 0 177140 -389.4082 -389.4082 1.4952595e-06 3.4764213e-06 7.945796e-07 2.1477762e-07 -389.4082 0 Loop time of 0.741287 on 1 procs for 675 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 = -389.406992399 -389.408199236 -389.408199236 Force two-norm initial, final = 0.429823 4.30984e-09 Force max component initial, final = 0.398515 4.18793e-09 Final line search alpha, max atom move = 1 4.18793e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62431 | 0.62431 | 0.62431 | 0.0 | 84.22 Neigh | 0.031587 | 0.031587 | 0.031587 | 0.0 | 4.26 Comm | 0.021301 | 0.021301 | 0.021301 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.10 Other | | 0.06321 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 177140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177140 -389.36445 -389.36445 169.72717 114.21977 40.903149 354.05859 -389.36445 0 177200 -389.36568 -389.36568 -47.392257 -42.266899 -43.011454 -56.898418 -389.36568 0 177300 -389.36576 -389.36576 1.3190649 1.3208594 1.0405007 1.5958345 -389.36576 0 177400 -389.36577 -389.36577 -0.143256 -0.51332798 0.28434366 -0.20078368 -389.36577 0 177500 -389.36577 -389.36577 -0.029195479 -0.049314052 -0.015065394 -0.02320699 -389.36577 0 177600 -389.36577 -389.36577 -0.0015458478 -0.015162364 -0.026815358 0.037340179 -389.36577 0 177700 -389.36577 -389.36577 -9.1303155e-05 -0.00041000705 1.5770614e-05 0.00012032698 -389.36577 0 177800 -389.36577 -389.36577 -4.7206389e-08 3.3935207e-06 -8.3455813e-06 4.8104414e-06 -389.36577 0 177900 -389.36577 -389.36577 7.5023599e-09 -1.805392e-08 1.0817241e-07 -6.7611407e-08 -389.36577 0 177982 -389.36577 -389.36577 6.8626489e-09 4.8728534e-09 1.5434314e-08 2.8077925e-10 -389.36577 0 Loop time of 0.919131 on 1 procs for 842 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 = -389.364445952 -389.365765554 -389.365765554 Force two-norm initial, final = 0.458064 1.98346e-11 Force max component initial, final = 0.426542 1.86032e-11 Final line search alpha, max atom move = 1 1.86032e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77614 | 0.77614 | 0.77614 | 0.0 | 84.44 Neigh | 0.03828 | 0.03828 | 0.03828 | 0.0 | 4.16 Comm | 0.026381 | 0.026381 | 0.026381 | 0.0 | 2.87 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.10 Other | | 0.07724 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 77 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 : 177982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177982 -389.32927 -389.32927 165.97532 109.60718 36.36452 351.95426 -389.32927 0 178000 -389.33018 -389.33018 -109.43321 -144.70836 -63.754749 -119.83652 -389.33018 0 178100 -389.33048 -389.33048 -0.019596783 -0.11354844 2.0707873 -2.0160292 -389.33048 0 178200 -389.33049 -389.33049 0.24099593 0.32395097 0.21935897 0.17967785 -389.33049 0 178300 -389.33049 -389.33049 -0.015028169 0.055389955 -0.021420377 -0.079054084 -389.33049 0 178397 -389.33049 -389.33049 -0.00076462301 0.0038558509 -0.0038883265 -0.0022613934 -389.33049 0 Loop time of 0.480669 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329268263 -389.330487889 -389.330487889 Force two-norm initial, final = 0.452063 7.16826e-06 Force max component initial, final = 0.424127 4.68803e-06 Final line search alpha, max atom move = 1 4.68803e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3941 | 0.3941 | 0.3941 | 0.0 | 81.99 Neigh | 0.032177 | 0.032177 | 0.032177 | 0.0 | 6.69 Comm | 0.014237 | 0.014237 | 0.014237 | 0.0 | 2.96 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.10 Other | | 0.03961 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 178397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178397 -389.30349 -389.30349 148.25424 89.185364 31.246727 324.33063 -389.30349 0 178400 -389.30356 -389.30356 49.16973 48.217159 48.7941 50.497929 -389.30356 0 178500 -389.30441 -389.30441 -1.4138302 -1.1084373 -1.8387716 -1.2942816 -389.30441 0 178600 -389.30442 -389.30442 -1.6133891 -1.3286283 -1.7845304 -1.7270086 -389.30442 0 178700 -389.30442 -389.30442 0.020472262 0.032922537 0.013589969 0.01490428 -389.30442 0 178800 -389.30442 -389.30442 -0.029278619 -0.033045299 -0.026222454 -0.028568103 -389.30442 0 178900 -389.30442 -389.30442 1.286958e-05 2.1791595e-05 5.6796349e-06 1.1137509e-05 -389.30442 0 179000 -389.30442 -389.30442 -6.7585406e-07 -6.6038919e-07 -6.7849359e-07 -6.886794e-07 -389.30442 0 179070 -389.30442 -389.30442 3.6915818e-08 3.4498e-08 5.1455459e-08 2.4793994e-08 -389.30442 0 Loop time of 0.771375 on 1 procs for 673 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 = -389.303491052 -389.304422772 -389.304422772 Force two-norm initial, final = 0.411092 8.17796e-11 Force max component initial, final = 0.390951 6.2053e-11 Final line search alpha, max atom move = 1 6.2053e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6471 | 0.6471 | 0.6471 | 0.0 | 83.89 Neigh | 0.034964 | 0.034964 | 0.034964 | 0.0 | 4.53 Comm | 0.022332 | 0.022332 | 0.022332 | 0.0 | 2.90 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.09 Other | | 0.0661 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 179070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179070 -389.28777 -389.28777 121.1286 57.238653 27.927505 278.21964 -389.28777 0 179100 -389.28828 -389.28828 -3.8280449 -8.2660738 -3.0390016 -0.17905928 -389.28828 0 179200 -389.28835 -389.28835 -0.96640198 -0.010218479 3.7756527 -6.6646402 -389.28835 0 179300 -389.28835 -389.28835 1.370554 0.62848307 2.1410663 1.3421125 -389.28835 0 179400 -389.28835 -389.28835 0.023517929 0.043600865 0.010438265 0.016514656 -389.28835 0 179452 -389.28835 -389.28835 -0.10661888 -0.097133778 -0.057644824 -0.16507805 -389.28835 0 Loop time of 0.456764 on 1 procs for 382 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 = -389.287771999 -389.288352957 -389.288352957 Force two-norm initial, final = 0.346294 0.000248607 Force max component initial, final = 0.335456 0.000199012 Final line search alpha, max atom move = 1 0.000199012 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36646 | 0.36646 | 0.36646 | 0.0 | 80.23 Neigh | 0.039013 | 0.039013 | 0.039013 | 0.0 | 8.54 Comm | 0.013813 | 0.013813 | 0.013813 | 0.0 | 3.02 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.09 Other | | 0.03699 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 179452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179452 -389.28194 -389.28194 88.860447 19.326596 27.362963 219.89178 -389.28194 0 179500 -389.28219 -389.28219 -1.7377386 -7.6949734 4.5009506 -2.019193 -389.28219 0 179600 -389.28223 -389.28223 2.5725693 3.0857612 3.2926677 1.3392791 -389.28223 0 179700 -389.28223 -389.28223 -0.27282044 -0.12937318 0.39327085 -1.082359 -389.28223 0 179800 -389.28223 -389.28223 0.15170131 0.28026151 0.41321457 -0.23837215 -389.28223 0 179895 -389.28223 -389.28223 0.00088680736 -0.0038532311 -0.0017267558 0.008240409 -389.28223 0 Loop time of 0.518602 on 1 procs for 443 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 = -389.281936833 -389.28222781 -389.28222781 Force two-norm initial, final = 0.269387 1.18884e-05 Force max component initial, final = 0.265186 9.93662e-06 Final line search alpha, max atom move = 1 9.93662e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44096 | 0.44096 | 0.44096 | 0.0 | 85.03 Neigh | 0.017591 | 0.017591 | 0.017591 | 0.0 | 3.39 Comm | 0.014677 | 0.014677 | 0.014677 | 0.0 | 2.83 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.11 Other | | 0.04474 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 179895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179895 -389.28534 -389.28534 54.484974 -20.208371 28.293442 155.36985 -389.28534 0 179900 -389.28539 -389.28539 78.4346 33.141051 57.502119 144.66063 -389.28539 0 180000 -389.28547 -389.28547 -1.12509 -1.223998 -1.3166749 -0.83459717 -389.28547 0 180100 -389.28547 -389.28547 -0.51134537 -0.40970427 0.11322957 -1.2375614 -389.28547 0 180200 -389.28547 -389.28547 -0.23843037 -0.19060333 -0.28429107 -0.24039672 -389.28547 0 180300 -389.28547 -389.28547 -0.0029817198 -0.0039521492 0.00022374402 -0.0052167541 -389.28547 0 180400 -389.28547 -389.28547 -0.0093601203 -0.010809065 -0.0069747658 -0.01029653 -389.28547 0 180500 -389.28547 -389.28547 -0.00041736169 -0.00025629189 -0.00053128513 -0.00046450804 -389.28547 0 180600 -389.28547 -389.28547 6.4174953e-08 -5.3299025e-07 7.164418e-07 9.0733185e-09 -389.28547 0 180675 -389.28547 -389.28547 -1.0191153e-08 -1.1351339e-08 -4.8634575e-09 -1.4358663e-08 -389.28547 0 Loop time of 0.85993 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 = -389.285335938 -389.285473443 -389.285473443 Force two-norm initial, final = 0.193896 1.16068e-10 Force max component initial, final = 0.187402 3.00383e-11 Final line search alpha, max atom move = 1 3.00383e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73882 | 0.73882 | 0.73882 | 0.0 | 85.92 Neigh | 0.023113 | 0.023113 | 0.023113 | 0.0 | 2.69 Comm | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.77 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.07314 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 180675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180675 -389.29698 -389.29698 21.487374 -55.755428 30.041051 90.176501 -389.29698 0 180700 -389.2971 -389.2971 -1.2406464 -2.2595773 -0.27100365 -1.1913584 -389.2971 0 180800 -389.29711 -389.29711 0.26900265 0.15262457 0.24092914 0.41345425 -389.29711 0 180900 -389.29711 -389.29711 0.0010928033 -0.0084486779 0.0088932622 0.0028338256 -389.29711 0 181000 -389.29711 -389.29711 0.00076863344 0.0003521494 0.0022758335 -0.00032208253 -389.29711 0 181050 -389.29711 -389.29711 8.5975602e-05 0.00016588059 -8.8536253e-06 0.00010089984 -389.29711 0 Loop time of 0.436887 on 1 procs for 375 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 = -389.296980929 -389.297108765 -389.297108765 Force two-norm initial, final = 0.138762 2.77961e-07 Force max component initial, final = 0.108777 2.00126e-07 Final line search alpha, max atom move = 1 2.00126e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37597 | 0.37597 | 0.37597 | 0.0 | 86.06 Neigh | 0.010265 | 0.010265 | 0.010265 | 0.0 | 2.35 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 2.74 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.11 Other | | 0.03809 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 181050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181050 -389.31545 -389.31545 -6.9948384 -82.790155 32.027417 29.778223 -389.31545 0 181100 -389.31566 -389.31566 -0.50088326 -0.46015358 -0.51464855 -0.52784764 -389.31566 0 181200 -389.31566 -389.31566 -0.038726089 -0.050228954 -0.046983142 -0.018966171 -389.31566 0 181300 -389.31566 -389.31566 0.0093576267 0.010092722 0.0096895413 0.0082906166 -389.31566 0 181400 -389.31566 -389.31566 1.4441731e-05 0.00022791395 -0.00034987937 0.00016529061 -389.31566 0 181500 -389.31566 -389.31566 2.6588986e-07 2.9106809e-07 2.096629e-07 2.969386e-07 -389.31566 0 181600 -389.31566 -389.31566 1.0529327e-08 1.9777935e-08 2.0054259e-09 9.8046185e-09 -389.31566 0 181603 -389.31566 -389.31566 5.7957128e-10 3.2676843e-10 3.95039e-09 -2.5384446e-09 -389.31566 0 Loop time of 0.591349 on 1 procs for 553 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 = -389.315449202 -389.315656925 -389.315656925 Force two-norm initial, final = 0.124371 6.83962e-12 Force max component initial, final = 0.0998697 4.76483e-12 Final line search alpha, max atom move = 1 4.76483e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51541 | 0.51541 | 0.51541 | 0.0 | 87.16 Neigh | 0.0073569 | 0.0073569 | 0.0073569 | 0.0 | 1.24 Comm | 0.016216 | 0.016216 | 0.016216 | 0.0 | 2.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.10 Other | | 0.05164 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 181603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181603 -389.3387 -389.3387 -29.582545 -99.827755 33.165727 -22.085609 -389.3387 0 181700 -389.339 -389.339 2.2038977 2.809666 1.2693462 2.5326807 -389.339 0 181800 -389.339 -389.339 0.053061496 -0.41591369 0.52176585 0.053332329 -389.339 0 181900 -389.339 -389.339 0.093199698 0.32134334 0.23391235 -0.2756566 -389.339 0 182000 -389.339 -389.339 0.0021349437 -0.0035990807 0.050646482 -0.040642571 -389.339 0 182100 -389.339 -389.339 0.0014100007 0.0010273139 0.001825039 0.001377649 -389.339 0 182171 -389.339 -389.339 5.8635517e-05 5.5682792e-05 5.793037e-05 6.2293389e-05 -389.339 0 Loop time of 0.61987 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 = -389.338701201 -389.339000176 -389.339000176 Force two-norm initial, final = 0.142598 1.47878e-07 Force max component initial, final = 0.120419 7.51386e-08 Final line search alpha, max atom move = 1 7.51386e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54365 | 0.54365 | 0.54365 | 0.0 | 87.70 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.58 Comm | 0.016672 | 0.016672 | 0.016672 | 0.0 | 2.69 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05524 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 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 : 182171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182171 -389.36394 -389.36394 -44.905237 -106.07308 33.114637 -61.757269 -389.36394 0 182200 -389.36426 -389.36426 -0.15847248 0.52504925 -0.83664961 -0.1638171 -389.36426 0 182300 -389.36428 -389.36428 -0.2948293 -0.26993097 0.57443919 -1.1889961 -389.36428 0 182400 -389.36428 -389.36428 -0.12717271 -0.28043923 0.073532847 -0.17461176 -389.36428 0 182500 -389.36428 -389.36428 0.0014994567 0.0016855367 0.0031715687 -0.00035873517 -389.36428 0 182572 -389.36428 -389.36428 1.4922888e-05 -0.0012425502 0.0012924019 -5.082942e-06 -389.36428 0 Loop time of 0.44153 on 1 procs for 401 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 = -389.363938149 -389.364275419 -389.364275419 Force two-norm initial, final = 0.164662 2.1696e-06 Force max component initial, final = 0.127944 1.55855e-06 Final line search alpha, max atom move = 1 1.55855e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38308 | 0.38308 | 0.38308 | 0.0 | 86.76 Neigh | 0.0071373 | 0.0071373 | 0.0071373 | 0.0 | 1.62 Comm | 0.012137 | 0.012137 | 0.012137 | 0.0 | 2.75 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.03865 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 182572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182572 -389.38766 -389.38766 -50.284269 -99.422773 32.309313 -83.739346 -389.38766 0 182600 -389.38793 -389.38793 6.5190708 3.3825292 8.711366 7.4633172 -389.38793 0 182700 -389.38794 -389.38794 -2.5396859 -2.3544656 -0.21103742 -5.0535547 -389.38794 0 182800 -389.38795 -389.38795 -0.82131413 -1.3643878 -1.3623498 0.26279517 -389.38795 0 182900 -389.38795 -389.38795 -0.55784481 0.45922852 -0.74454333 -1.3882196 -389.38795 0 183000 -389.38795 -389.38795 -0.0076119929 -0.055868804 0.0053458465 0.027686979 -389.38795 0 183100 -389.38795 -389.38795 2.3368323e-05 -0.0064818188 0.0016356253 0.0049162984 -389.38795 0 183200 -389.38795 -389.38795 -9.4822911e-06 0.00043926614 -0.00017406583 -0.00029364719 -389.38795 0 183300 -389.38795 -389.38795 1.664697e-07 7.0988234e-05 -0.00014412211 7.3633289e-05 -389.38795 0 183395 -389.38795 -389.38795 2.6955566e-07 2.4103815e-07 4.5616826e-07 1.1146059e-07 -389.38795 0 Loop time of 0.884353 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 = -389.387658204 -389.387948473 -389.387948473 Force two-norm initial, final = 0.170042 6.39866e-10 Force max component initial, final = 0.119912 5.50061e-10 Final line search alpha, max atom move = 1 5.50061e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77412 | 0.77412 | 0.77412 | 0.0 | 87.54 Neigh | 0.0080283 | 0.0080283 | 0.0080283 | 0.0 | 0.91 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 2.71 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.07714 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 183395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183395 -389.40589 -389.40589 -44.746664 -81.123986 33.150524 -86.266531 -389.40589 0 183400 -389.406 -389.406 -26.923777 59.357363 -116.98113 -23.147559 -389.406 0 183500 -389.40607 -389.40607 -0.36582218 -0.70059342 -0.44975973 0.052886616 -389.40607 0 183600 -389.40607 -389.40607 -0.42137182 -0.74903212 -0.52116432 0.0060809649 -389.40607 0 183700 -389.40607 -389.40607 -0.33719115 -0.13757686 -0.58364103 -0.29035556 -389.40607 0 183800 -389.40607 -389.40607 -0.18585706 0.087931847 -0.074014481 -0.57148854 -389.40607 0 183900 -389.40607 -389.40607 -0.037618293 -0.18795283 -0.11877977 0.19387772 -389.40607 0 184000 -389.40607 -389.40607 0.15565533 0.21678838 0.13968847 0.11048914 -389.40607 0 184100 -389.40607 -389.40607 -0.0060478516 -0.014255881 -0.0021857878 -0.0017018865 -389.40607 0 184200 -389.40607 -389.40607 0.0011814559 0.0011432896 0.0012073409 0.0011937371 -389.40607 0 184300 -389.40607 -389.40607 6.469847e-07 6.7934437e-07 8.5021284e-07 4.1139689e-07 -389.40607 0 184400 -389.40607 -389.40607 2.3697454e-09 -4.7835907e-09 6.2723367e-09 5.6204903e-09 -389.40607 0 184446 -389.40607 -389.40607 2.2164449e-09 1.3722501e-09 2.086579e-09 3.1905055e-09 -389.40607 0 Loop time of 1.09876 on 1 procs for 1051 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 = -389.405894487 -389.406070468 -389.406070468 Force two-norm initial, final = 0.153201 5.28982e-12 Force max component initial, final = 0.104034 3.84769e-12 Final line search alpha, max atom move = 1 3.84769e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96202 | 0.96202 | 0.96202 | 0.0 | 87.56 Neigh | 0.010946 | 0.010946 | 0.010946 | 0.0 | 1.00 Comm | 0.02962 | 0.02962 | 0.02962 | 0.0 | 2.70 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.10 Other | | 0.09486 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 184446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184446 -389.41458 -389.41458 -28.441372 -54.853171 38.543529 -69.014475 -389.41458 0 184500 -389.41463 -389.41463 -4.0745934 -8.6166465 0.85203978 -4.4591735 -389.41463 0 184600 -389.41464 -389.41464 -0.38754236 -0.28639527 -0.40071017 -0.47552165 -389.41464 0 184700 -389.41464 -389.41464 -0.19882234 -0.25747327 -0.00041802889 -0.33857572 -389.41464 0 184800 -389.41464 -389.41464 -0.23759115 -0.28288772 -0.026101289 -0.40378444 -389.41464 0 184900 -389.41464 -389.41464 -0.043808342 -0.039048912 -0.066653921 -0.025722192 -389.41464 0 185000 -389.41464 -389.41464 -0.0024219597 9.9633845e-05 -0.0034428285 -0.0039226845 -389.41464 0 185100 -389.41464 -389.41464 -7.8935165e-06 -2.7621373e-05 -1.1581072e-05 1.5521896e-05 -389.41464 0 185200 -389.41464 -389.41464 7.3667003e-05 7.5576195e-05 7.2564895e-05 7.2859919e-05 -389.41464 0 185300 -389.41464 -389.41464 1.3449983e-07 1.7440579e-07 7.1826584e-08 1.5726711e-07 -389.41464 0 185400 -389.41464 -389.41464 1.037793e-08 -1.7173748e-09 2.008806e-08 1.2763105e-08 -389.41464 0 185500 -389.41464 -389.41464 4.328008e-09 -1.9674332e-09 5.0259596e-08 -3.5308138e-08 -389.41464 0 185510 -389.41464 -389.41464 8.5912213e-10 -2.1312107e-09 4.3663833e-09 3.4219386e-10 -389.41464 0 Loop time of 1.18944 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 = -389.414582922 -389.414638197 -389.414638197 Force two-norm initial, final = 0.117243 1.37797e-11 Force max component initial, final = 0.0832224 5.26456e-12 Final line search alpha, max atom move = 1 5.26456e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.04 | 1.04 | 1.04 | 0.0 | 87.44 Neigh | 0.010921 | 0.010921 | 0.010921 | 0.0 | 0.92 Comm | 0.032353 | 0.032353 | 0.032353 | 0.0 | 2.72 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.10 Other | | 0.1048 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 185510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185510 -389.41008 -389.41008 -3.5167023 -27.201429 49.170581 -32.519259 -389.41008 0 185600 -389.4101 -389.4101 -0.053813841 0.29333295 0.010254183 -0.46502865 -389.4101 0 185700 -389.4101 -389.4101 -0.2199375 -0.20196307 -0.27188143 -0.185968 -389.4101 0 185800 -389.4101 -389.4101 -0.013841856 -0.006775962 0.01114215 -0.045891755 -389.4101 0 185900 -389.4101 -389.4101 0.00014846628 0.0014407341 -0.00038599265 -0.00060934266 -389.4101 0 186000 -389.4101 -389.4101 -0.00021695167 -0.00032406364 -0.00021628221 -0.00011050916 -389.4101 0 186100 -389.4101 -389.4101 -1.1552651e-08 6.8768149e-07 1.64647e-07 -8.8698645e-07 -389.4101 0 186188 -389.4101 -389.4101 3.3139289e-09 -6.9858064e-09 1.1447154e-08 5.4804389e-09 -389.4101 0 Loop time of 0.755264 on 1 procs for 678 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 = -389.410076622 -389.410095094 -389.410095094 Force two-norm initial, final = 0.0795072 1.80062e-11 Force max component initial, final = 0.0592903 1.38018e-11 Final line search alpha, max atom move = 1 1.38018e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66373 | 0.66373 | 0.66373 | 0.0 | 87.88 Neigh | 0.0035069 | 0.0035069 | 0.0035069 | 0.0 | 0.46 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 2.70 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.10 Other | | 0.0667 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 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 : 186188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186188 -389.38972 -389.38972 26.783591 -5.683071 64.566403 21.467441 -389.38972 0 186200 -389.38988 -389.38988 -0.36636709 -1.2336103 0.28997848 -0.15546948 -389.38988 0 186300 -389.38989 -389.38989 -0.24165126 -0.41668802 -0.13842709 -0.16983867 -389.38989 0 186400 -389.38989 -389.38989 -0.020351323 0.11799625 -0.084447324 -0.094602899 -389.38989 0 186500 -389.38989 -389.38989 -0.0015601865 -0.0060729696 0.0082450567 -0.0068526465 -389.38989 0 186600 -389.38989 -389.38989 -0.00031621478 -0.00065920842 -0.00012085387 -0.00016858205 -389.38989 0 186695 -389.38989 -389.38989 -1.6965821e-07 -1.7421367e-07 -1.1683578e-07 -2.1792518e-07 -389.38989 0 Loop time of 0.53865 on 1 procs for 507 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 = -389.389716385 -389.389888361 -389.389888361 Force two-norm initial, final = 0.0945351 3.86343e-10 Force max component initial, final = 0.0778543 2.62785e-10 Final line search alpha, max atom move = 1 2.62785e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47531 | 0.47531 | 0.47531 | 0.0 | 88.24 Neigh | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.29 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 2.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.10 Other | | 0.04681 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 186695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186695 -389.3524 -389.3524 62.054776 10.142523 83.643402 92.378403 -389.3524 0 186700 -389.35289 -389.35289 -78.38201 -104.36562 -44.832672 -85.947737 -389.35289 0 186800 -389.35303 -389.35303 -1.4831858 -1.595505 0.040697402 -2.8947497 -389.35303 0 186900 -389.35304 -389.35304 -0.98709529 -0.34199992 -0.86011126 -1.7591747 -389.35304 0 187000 -389.35304 -389.35304 -0.84315828 -0.39439823 -1.4273639 -0.70771277 -389.35304 0 187100 -389.35304 -389.35304 0.79081899 0.41915888 1.2552895 0.69800856 -389.35304 0 187200 -389.35304 -389.35304 -0.0014174791 -0.0008359814 -0.0016722932 -0.0017441626 -389.35304 0 187263 -389.35304 -389.35304 5.243005e-05 -0.00019296257 3.3766881e-05 0.00031648584 -389.35304 0 Loop time of 0.624676 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352404075 -389.35303789 -389.35303789 Force two-norm initial, final = 0.172212 6.27144e-07 Force max component initial, final = 0.111396 3.81648e-07 Final line search alpha, max atom move = 1 3.81648e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53642 | 0.53642 | 0.53642 | 0.0 | 85.87 Neigh | 0.016756 | 0.016756 | 0.016756 | 0.0 | 2.68 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 2.76 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.10 Other | | 0.05354 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 187263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187263 -389.29913 -389.29913 106.63829 33.561565 104.92712 181.42619 -389.29913 0 187300 -389.30063 -389.30063 -20.211017 -61.470075 19.505055 -18.66803 -389.30063 0 187400 -389.30068 -389.30068 2.725646 5.8547519 0.093002462 2.2291836 -389.30068 0 187500 -389.30068 -389.30068 0.157245 0.29693375 0.094889446 0.079911811 -389.30068 0 187600 -389.30068 -389.30068 0.22398027 0.66393258 0.014892025 -0.0068837858 -389.30068 0 187700 -389.30068 -389.30068 5.2753251e-05 0.00050927786 -0.00043426118 8.3243069e-05 -389.30068 0 187800 -389.30068 -389.30068 2.9930114e-05 2.9263004e-05 2.9825091e-05 3.0702245e-05 -389.30068 0 187832 -389.30068 -389.30068 4.9006919e-07 9.0779261e-07 -1.4620777e-07 7.0862272e-07 -389.30068 0 Loop time of 0.68985 on 1 procs for 569 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 = -389.299134587 -389.300682467 -389.300682467 Force two-norm initial, final = 0.283668 3.27327e-09 Force max component initial, final = 0.218802 1.0952e-09 Final line search alpha, max atom move = 1 1.0952e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58287 | 0.58287 | 0.58287 | 0.0 | 84.49 Neigh | 0.027254 | 0.027254 | 0.027254 | 0.0 | 3.95 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 2.84 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.09 Other | | 0.05934 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 187832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187832 -389.23349 -389.23349 161.49188 74.411535 126.16409 283.90002 -389.23349 0 187900 -389.23648 -389.23648 -10.888656 -23.396253 -16.514336 7.2446202 -389.23648 0 188000 -389.23654 -389.23654 -3.9876491 -5.3904352 -0.034054317 -6.5384578 -389.23654 0 188100 -389.23654 -389.23654 -0.76261272 -1.1111622 -0.97836124 -0.19831472 -389.23654 0 188200 -389.23654 -389.23654 -0.0038441058 0.071699507 -0.05441224 -0.028819584 -389.23654 0 188300 -389.23654 -389.23654 -0.05338114 -0.21436648 -0.113619 0.16784206 -389.23654 0 188400 -389.23654 -389.23654 -0.0084316417 -0.035950669 0.014056061 -0.0034003171 -389.23654 0 188500 -389.23654 -389.23654 -0.0023466059 -0.0052466576 -0.0061357406 0.0043425807 -389.23654 0 188572 -389.23654 -389.23654 -0.0011860416 -0.0023158328 -0.0020893204 0.00084702838 -389.23654 0 Loop time of 0.8193 on 1 procs for 740 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 = -389.233493062 -389.236538144 -389.236538144 Force two-norm initial, final = 0.417701 4.12909e-06 Force max component initial, final = 0.342463 2.79497e-06 Final line search alpha, max atom move = 1 2.79497e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68883 | 0.68883 | 0.68883 | 0.0 | 84.08 Neigh | 0.038665 | 0.038665 | 0.038665 | 0.0 | 4.72 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 2.86 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.06744 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 80 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 : 188572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188572 -389.16194 -389.16194 221.42727 129.50441 144.21583 390.56158 -389.16194 0 188600 -389.16649 -389.16649 7.7738436 20.916894 -9.0877434 11.49238 -389.16649 0 188700 -389.16707 -389.16707 0.51275652 0.98634983 0.90388072 -0.351961 -389.16707 0 188800 -389.16707 -389.16707 0.27278602 0.10298985 0.3393043 0.37606391 -389.16707 0 188900 -389.16707 -389.16707 0.044641999 0.028741911 0.046505609 0.058678476 -389.16707 0 189000 -389.16707 -389.16707 -0.00093273104 -0.025694252 0.017907039 0.0049890207 -389.16707 0 189100 -389.16707 -389.16707 -0.00013282902 -0.00010929205 -0.00017209487 -0.00011710013 -389.16707 0 189200 -389.16707 -389.16707 -8.3602926e-08 1.5373501e-06 -7.0241605e-07 -1.0857429e-06 -389.16707 0 189300 -389.16707 -389.16707 -1.5261777e-08 3.3372963e-07 1.240338e-07 -5.0354876e-07 -389.16707 0 189400 -389.16707 -389.16707 -4.2243675e-09 -3.7561055e-09 -6.1412666e-09 -2.7757304e-09 -389.16707 0 189500 -389.16707 -389.16707 -6.3929038e-09 -6.9648591e-09 -7.6434833e-09 -4.5703692e-09 -389.16707 0 189599 -389.16707 -389.16707 -2.3889607e-10 3.3724186e-09 1.9579534e-09 -6.0470603e-09 -389.16707 0 Loop time of 1.21085 on 1 procs for 1027 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 = -389.161938114 -389.167074341 -389.167074341 Force two-norm initial, final = 0.561501 9.86041e-12 Force max component initial, final = 0.471294 7.29696e-12 Final line search alpha, max atom move = 1 7.29696e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 84.90 Neigh | 0.043103 | 0.043103 | 0.043103 | 0.0 | 3.56 Comm | 0.034147 | 0.034147 | 0.034147 | 0.0 | 2.82 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.10 Other | | 0.1042 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 189599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189599 -389.0933 -389.0933 279.62818 193.83881 155.49468 489.55105 -389.0933 0 189600 -389.09342 -389.09342 -105.82909 -164.58738 -183.54675 30.646867 -389.09342 0 189700 -389.10085 -389.10085 -1.1106409 -0.56095793 -2.7255191 -0.045445778 -389.10085 0 189800 -389.10088 -389.10088 0.41290372 0.61476499 0.42569847 0.19824771 -389.10088 0 189900 -389.10088 -389.10088 -0.41322813 -0.56583634 -0.42672897 -0.24711909 -389.10088 0 190000 -389.10088 -389.10088 -0.02213336 -0.033995534 -0.051304689 0.018900144 -389.10088 0 190100 -389.10088 -389.10088 0.0015096657 0.0021547939 0.0014599166 0.00091428675 -389.10088 0 190200 -389.10088 -389.10088 -0.00034770363 -0.00077220115 5.1764324e-05 -0.00032267407 -389.10088 0 190300 -389.10088 -389.10088 3.1397484e-05 -6.8872271e-06 -4.2833569e-06 0.00010536304 -389.10088 0 190400 -389.10088 -389.10088 -1.9901672e-07 -4.40012e-07 -6.7235708e-08 -8.980245e-08 -389.10088 0 190500 -389.10088 -389.10088 3.0084973e-09 6.3179221e-09 -1.7302618e-09 4.4378317e-09 -389.10088 0 190520 -389.10088 -389.10088 -5.5765804e-10 4.7539957e-10 -1.6430163e-09 -5.0535739e-10 -389.10088 0 Loop time of 1.02551 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 = -389.093301854 -389.100878236 -389.100878236 Force two-norm initial, final = 0.699127 4.20346e-12 Force max component initial, final = 0.591048 1.98482e-12 Final line search alpha, max atom move = 1 1.98482e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86727 | 0.86727 | 0.86727 | 0.0 | 84.57 Neigh | 0.041848 | 0.041848 | 0.041848 | 0.0 | 4.08 Comm | 0.029168 | 0.029168 | 0.029168 | 0.0 | 2.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.03 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.10 Other | | 0.08593 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 80 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 : 190520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190520 -389.03718 -389.03718 327.35308 259.34999 156.61153 566.09774 -389.03718 0 190600 -389.0467 -389.0467 -25.396459 16.041914 -74.065095 -18.166196 -389.0467 0 190700 -389.04687 -389.04687 10.930582 10.287217 13.707461 8.7970671 -389.04687 0 190800 -389.04687 -389.04687 -0.89685305 -1.8621565 -0.54533688 -0.28306579 -389.04687 0 190900 -389.04687 -389.04687 -0.23468294 -0.23176107 -0.32506587 -0.14722188 -389.04687 0 191000 -389.04687 -389.04687 -0.004214947 -0.0015220927 -0.0027499687 -0.0083727796 -389.04687 0 191100 -389.04687 -389.04687 -0.024964976 -0.018775002 -0.026096141 -0.030023785 -389.04687 0 191200 -389.04687 -389.04687 -0.00085387352 -0.0010007732 -0.00089259075 -0.00066825658 -389.04687 0 191276 -389.04687 -389.04687 -1.2435044e-06 3.4814836e-06 -6.8935477e-06 -3.1844915e-07 -389.04687 0 Loop time of 0.843204 on 1 procs for 756 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 = -389.037178476 -389.046868963 -389.046868963 Force two-norm initial, final = 0.810472 7.0057e-08 Force max component initial, final = 0.683934 1.69343e-08 Final line search alpha, max atom move = 1 1.69343e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 84.81 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 3.83 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 2.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.09 Other | | 0.07109 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 64 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 : 191276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191276 -389.00097 -389.00097 354.33483 313.39343 145.66855 603.94251 -389.00097 0 191300 -389.00944 -389.00944 -61.690688 -63.964724 -52.712119 -68.39522 -389.00944 0 191400 -389.01133 -389.01133 -5.4380024 0.35980069 -11.816546 -4.8572619 -389.01133 0 191500 -389.01141 -389.01141 1.4976358 0.88061141 3.2512691 0.36102688 -389.01141 0 191600 -389.01141 -389.01141 -0.2511265 0.66122582 -1.4445505 0.029945199 -389.01141 0 191700 -389.01141 -389.01141 -0.24876541 -0.56313344 0.22162937 -0.40479216 -389.01141 0 191800 -389.01141 -389.01141 -0.29522504 -0.54481693 -0.1462276 -0.1946306 -389.01141 0 191900 -389.01141 -389.01141 -0.13498794 -0.15915316 -0.10370319 -0.14210746 -389.01141 0 192000 -389.01141 -389.01141 -0.1759602 -0.18678614 -0.15881866 -0.18227579 -389.01141 0 192100 -389.01141 -389.01141 -0.0092420035 -0.0085071026 -0.0099831627 -0.0092357452 -389.01141 0 192157 -389.01141 -389.01141 0.00017365283 0.00070166817 -0.00089839797 0.00071768828 -389.01141 0 Loop time of 0.956265 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 = -389.000968094 -389.011411097 -389.011411097 Force two-norm initial, final = 0.872146 1.77989e-06 Force max component initial, final = 0.730268 1.0874e-06 Final line search alpha, max atom move = 1 1.0874e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81131 | 0.81131 | 0.81131 | 0.0 | 84.84 Neigh | 0.037239 | 0.037239 | 0.037239 | 0.0 | 3.89 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 2.81 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.07984 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 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 : 192157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192157 -388.98652 -388.98652 352.64794 342.19078 123.98318 591.76986 -388.98652 0 192200 -388.99506 -388.99506 7.63628 23.334855 26.833989 -27.260004 -388.99506 0 192300 -388.99572 -388.99572 -1.291131 -3.7572617 0.51218821 -0.62831964 -388.99572 0 192400 -388.99573 -388.99573 -0.30875116 -0.33502374 -0.26724303 -0.3239867 -388.99573 0 192500 -388.99573 -388.99573 0.0043253252 -0.48568209 0.35021922 0.14843885 -388.99573 0 192600 -388.99573 -388.99573 -0.00049694302 0.0037734018 -0.0031533804 -0.0021108505 -388.99573 0 192700 -388.99573 -388.99573 -2.2485089e-05 -6.6488389e-05 -8.3986865e-05 8.3019988e-05 -388.99573 0 192800 -388.99573 -388.99573 9.1439086e-08 -1.5360261e-06 4.5258362e-06 -2.7154928e-06 -388.99573 0 192874 -388.99573 -388.99573 1.1023924e-07 1.4597618e-07 1.3258005e-07 5.2161498e-08 -388.99573 0 Loop time of 0.828357 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 = -388.986520424 -388.995733024 -388.995733024 Force two-norm initial, final = 0.865908 2.84458e-10 Force max component initial, final = 0.716202 1.76793e-10 Final line search alpha, max atom move = 1 1.76793e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68057 | 0.68057 | 0.68057 | 0.0 | 82.16 Neigh | 0.054287 | 0.054287 | 0.054287 | 0.0 | 6.55 Comm | 0.024676 | 0.024676 | 0.024676 | 0.0 | 2.98 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.06791 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 113 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 : 192874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192874 -388.9893 -388.9893 322.28762 338.7317 96.319447 531.81172 -388.9893 0 192900 -388.99475 -388.99475 -57.69858 -38.395164 -51.749979 -82.950596 -388.99475 0 193000 -388.99587 -388.99587 -5.7687243 19.578362 -30.19001 -6.6945257 -388.99587 0 193100 -388.99594 -388.99594 1.4477152 2.2834678 4.1248437 -2.0651659 -388.99594 0 193200 -388.99595 -388.99595 -0.2131985 -0.27784134 -0.48084977 0.11909562 -388.99595 0 193300 -388.99595 -388.99595 0.015951431 0.014970308 0.0084508263 0.024433157 -388.99595 0 193400 -388.99595 -388.99595 1.0112611e-05 -3.6470741e-06 5.2302894e-05 -1.8317987e-05 -388.99595 0 193500 -388.99595 -388.99595 -4.5151375e-05 -6.0302341e-05 -4.2562216e-05 -3.2589567e-05 -388.99595 0 193600 -388.99595 -388.99595 -8.5167295e-09 -6.1065725e-08 6.8059987e-08 -3.254445e-08 -388.99595 0 193700 -388.99595 -388.99595 1.0860607e-08 8.8813329e-09 9.5917668e-09 1.4108722e-08 -388.99595 0 193709 -388.99595 -388.99595 -9.0770636e-09 -8.3424722e-09 -1.1972481e-08 -6.916238e-09 -388.99595 0 Loop time of 0.935156 on 1 procs for 835 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 = -388.989303736 -388.995946409 -388.995946409 Force two-norm initial, final = 0.791587 2.23698e-11 Force max component initial, final = 0.644195 1.45162e-11 Final line search alpha, max atom move = 1 1.45162e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77964 | 0.77964 | 0.77964 | 0.0 | 83.37 Neigh | 0.048815 | 0.048815 | 0.048815 | 0.0 | 5.22 Comm | 0.026924 | 0.026924 | 0.026924 | 0.0 | 2.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.07874 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 97 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 : 193709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193709 -389.00166 -389.00166 270.19125 304.73847 67.68549 438.14979 -389.00166 0 193800 -389.00561 -389.00561 -6.3069102 6.214257 -9.5931264 -15.541861 -389.00561 0 193900 -389.00564 -389.00564 -1.1972497 -3.25635 -2.9866615 2.6512624 -389.00564 0 194000 -389.00565 -389.00565 -1.6799931 -2.3171111 -0.36424202 -2.3586261 -389.00565 0 194100 -389.00565 -389.00565 0.012342258 0.13955673 -0.045650153 -0.056879804 -389.00565 0 194200 -389.00565 -389.00565 0.00054313233 0.0018245085 -0.0016573803 0.0014622688 -389.00565 0 194263 -389.00565 -389.00565 -2.5828487e-05 4.8604391e-05 -0.00025785897 0.00013176912 -389.00565 0 Loop time of 0.626698 on 1 procs for 554 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 = -389.001655341 -389.005647695 -389.005647695 Force two-norm initial, final = 0.665569 3.60402e-07 Force max component initial, final = 0.531128 3.12815e-07 Final line search alpha, max atom move = 1 3.12815e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51389 | 0.51389 | 0.51389 | 0.0 | 82.00 Neigh | 0.042726 | 0.042726 | 0.042726 | 0.0 | 6.82 Comm | 0.018582 | 0.018582 | 0.018582 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.09 Other | | 0.05081 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 85 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 : 194263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194263 -389.01654 -389.01654 204.39464 246.74195 40.735713 325.70626 -389.01654 0 194300 -389.01828 -389.01828 -24.430407 -27.460051 -21.717042 -24.114127 -389.01828 0 194400 -389.01848 -389.01848 9.575951 -11.662948 19.177279 21.213523 -389.01848 0 194500 -389.01851 -389.01851 3.3541808 5.2674452 6.1041905 -1.3090934 -389.01851 0 194600 -389.01853 -389.01853 3.6738879 0.79916442 2.7000547 7.5224447 -389.01853 0 194700 -389.01853 -389.01853 0.53766515 0.41950649 0.015966072 1.1775229 -389.01853 0 194800 -389.01853 -389.01853 0.29304878 0.56064521 0.24252702 0.075974091 -389.01853 0 194900 -389.01853 -389.01853 0.19196087 0.14924379 0.31727302 0.10936579 -389.01853 0 195000 -389.01853 -389.01853 0.0013066145 0.027722751 -0.015717369 -0.008085538 -389.01853 0 195100 -389.01853 -389.01853 0.0024947258 -0.0016253461 0.01084312 -0.0017335968 -389.01853 0 195110 -389.01853 -389.01853 -0.00016368741 -2.2673391e-05 5.0821528e-05 -0.00051921037 -389.01853 0 Loop time of 1.0114 on 1 procs for 847 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 = -389.016540956 -389.01853373 -389.01853373 Force two-norm initial, final = 0.50695 1.25028e-06 Force max component initial, final = 0.395042 6.29749e-07 Final line search alpha, max atom move = 1 6.29749e-07 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81371 | 0.81371 | 0.81371 | 0.0 | 80.45 Neigh | 0.083688 | 0.083688 | 0.083688 | 0.0 | 8.27 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 3.04 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.09 Other | | 0.08209 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 167 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195110 -389.02894 -389.02894 133.12998 174.12218 16.425479 208.84229 -389.02894 0 195200 -389.02969 -389.02969 0.59570375 13.649225 23.221404 -35.083517 -389.02969 0 195300 -389.02971 -389.02971 0.38865644 0.82471083 0.014431069 0.32682742 -389.02971 0 195400 -389.02971 -389.02971 0.3514403 -0.080239537 0.95648695 0.17807349 -389.02971 0 195500 -389.02971 -389.02971 0.26809428 0.29686312 0.61792456 -0.11050483 -389.02971 0 195600 -389.02971 -389.02971 -0.00025437912 0.00025107422 -0.001112348 9.8136447e-05 -389.02971 0 195700 -389.02971 -389.02971 -2.9222963e-05 -2.8088903e-05 -3.411446e-05 -2.5465525e-05 -389.02971 0 195800 -389.02971 -389.02971 -8.8725942e-07 -5.6030291e-07 -1.0130088e-06 -1.0884666e-06 -389.02971 0 195839 -389.02971 -389.02971 1.1568887e-07 1.2444115e-07 1.17626e-07 1.0499946e-07 -389.02971 0 Loop time of 0.81016 on 1 procs for 729 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 = -389.028942141 -389.029707958 -389.029707958 Force two-norm initial, final = 0.335736 2.45096e-10 Force max component initial, final = 0.253397 1.51005e-10 Final line search alpha, max atom move = 1 1.51005e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69953 | 0.69953 | 0.69953 | 0.0 | 86.34 Neigh | 0.015744 | 0.015744 | 0.015744 | 0.0 | 1.94 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 2.78 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.0714 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 195839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195839 -389.03584 -389.03584 61.552668 95.200062 -5.1587684 94.616709 -389.03584 0 195900 -389.03598 -389.03598 2.0690434 0.67149073 5.369153 0.16648635 -389.03598 0 196000 -389.03599 -389.03599 1.7996582 1.0517295 0.36662612 3.980619 -389.03599 0 196100 -389.03599 -389.03599 1.4791698 0.49619167 3.5674947 0.37382303 -389.03599 0 196200 -389.03599 -389.03599 -0.26216188 1.2944499 -0.97494353 -1.105992 -389.03599 0 196300 -389.03599 -389.03599 0.11182285 0.18424096 -0.033471016 0.18469861 -389.03599 0 196400 -389.03599 -389.03599 0.036032756 0.077618773 0.005588295 0.024891202 -389.03599 0 196468 -389.03599 -389.03599 0.018191109 0.058952766 0.00093974868 -0.0053191872 -389.03599 0 Loop time of 0.670374 on 1 procs for 629 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 = -389.035837299 -389.035991425 -389.035991425 Force two-norm initial, final = 0.165129 8.90329e-05 Force max component initial, final = 0.115537 7.15481e-05 Final line search alpha, max atom move = 1 7.15481e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58014 | 0.58014 | 0.58014 | 0.0 | 86.54 Neigh | 0.013748 | 0.013748 | 0.013748 | 0.0 | 2.05 Comm | 0.018292 | 0.018292 | 0.018292 | 0.0 | 2.73 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.05743 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 196468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196468 -389.03583 -389.03583 -7.6409791 15.718936 -24.891974 -13.749899 -389.03583 0 196500 -389.03584 -389.03584 -1.8580984 -2.1733806 -1.1810953 -2.2198194 -389.03584 0 196600 -389.03584 -389.03584 -0.87651474 -0.65514747 -1.2373357 -0.73706103 -389.03584 0 196700 -389.03584 -389.03584 0.03378585 0.16477079 0.12688624 -0.19029948 -389.03584 0 196800 -389.03584 -389.03584 0.034791915 -0.096268158 0.13955937 0.061084536 -389.03584 0 196900 -389.03584 -389.03584 -0.002563065 -0.0027237253 -0.0022893077 -0.002676162 -389.03584 0 197000 -389.03584 -389.03584 -3.8863457e-05 3.7134938e-05 -8.1170086e-05 -7.2555223e-05 -389.03584 0 197100 -389.03584 -389.03584 -2.3532221e-08 7.5424292e-08 -1.1565471e-07 -3.0366241e-08 -389.03584 0 197200 -389.03584 -389.03584 1.9962865e-09 -1.2724995e-09 -1.147724e-09 8.4090829e-09 -389.03584 0 197217 -389.03584 -389.03584 -1.260195e-09 -4.0589471e-09 3.9651468e-09 -3.6867848e-09 -389.03584 0 Loop time of 0.822216 on 1 procs for 749 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 = -389.035832309 -389.035836585 -389.035836585 Force two-norm initial, final = 0.0396474 8.31793e-12 Force max component initial, final = 0.0302128 4.92633e-12 Final line search alpha, max atom move = 1 4.92633e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7232 | 0.7232 | 0.7232 | 0.0 | 87.96 Neigh | 0.0017431 | 0.0017431 | 0.0017431 | 0.0 | 0.21 Comm | 0.022354 | 0.022354 | 0.022354 | 0.0 | 2.72 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.10 Other | | 0.07395 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19393 ave 19393 max 19393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19393 Ave neighs/atom = 167.181 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 : 197217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197217 -389.02899 -389.02899 -75.85253 -63.638658 -44.426285 -119.49265 -389.02899 0 197300 -389.02924 -389.02924 7.7492762 5.4350986 8.2211257 9.5916042 -389.02924 0 197400 -389.02925 -389.02925 0.093672892 0.10044154 0.084724555 0.095852584 -389.02925 0 197500 -389.02925 -389.02925 -0.020826229 -0.016137053 -0.022120188 -0.024221446 -389.02925 0 197600 -389.02925 -389.02925 0.00012402937 -0.00056770178 -0.00049186059 0.0014316505 -389.02925 0 197700 -389.02925 -389.02925 1.8087e-07 8.2938851e-08 3.4024738e-07 1.1942377e-07 -389.02925 0 197800 -389.02925 -389.02925 -7.217555e-08 -9.1104258e-08 -6.1881424e-08 -6.3540966e-08 -389.02925 0 197817 -389.02925 -389.02925 5.6041716e-08 6.3893509e-08 1.2352865e-07 -1.9297007e-08 -389.02925 0 Loop time of 0.686895 on 1 procs for 600 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 = -389.028994204 -389.029245189 -389.029245189 Force two-norm initial, final = 0.176198 1.71241e-10 Force max component initial, final = 0.145033 1.4991e-10 Final line search alpha, max atom move = 1 1.4991e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5857 | 0.5857 | 0.5857 | 0.0 | 85.27 Neigh | 0.020645 | 0.020645 | 0.020645 | 0.0 | 3.01 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 2.79 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.06058 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 197817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197817 -389.01683 -389.01683 -143.73889 -141.49399 -64.891909 -224.83077 -389.01683 0 197900 -389.01773 -389.01773 6.4696083 4.7853354 2.5959295 12.02756 -389.01773 0 198000 -389.01775 -389.01775 1.9223088 0.95410645 0.8451134 3.9677066 -389.01775 0 198100 -389.01776 -389.01776 1.960901 1.3360971 2.0342585 2.5123475 -389.01776 0 198200 -389.01777 -389.01777 -0.22572223 0.047631642 4.3305694 -5.0553677 -389.01777 0 198300 -389.01777 -389.01777 0.34671789 0.41148898 0.52475816 0.10390653 -389.01777 0 198400 -389.01777 -389.01777 0.22173771 0.44709702 0.30566889 -0.087552784 -389.01777 0 198500 -389.01777 -389.01777 0.19995013 0.66011586 0.0080206949 -0.068286172 -389.01777 0 198600 -389.01777 -389.01777 -0.024830641 -0.041843052 -0.0081526805 -0.024496191 -389.01777 0 198700 -389.01777 -389.01777 1.7075658e-06 -1.3606788e-05 -4.6558448e-07 1.919507e-05 -389.01777 0 198800 -389.01777 -389.01777 1.3872576e-09 3.4777633e-08 -1.82053e-07 1.5143714e-07 -389.01777 0 198900 -389.01777 -389.01777 -5.8362635e-09 1.5741357e-09 -1.1580974e-08 -7.501952e-09 -389.01777 0 198929 -389.01777 -389.01777 2.6974432e-09 -3.3059011e-09 1.4830915e-08 -3.4326847e-09 -389.01777 0 Loop time of 1.23157 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 = -389.016827645 -389.017770565 -389.017770565 Force two-norm initial, final = 0.337947 1.93617e-11 Force max component initial, final = 0.272849 1.79928e-11 Final line search alpha, max atom move = 1 1.79928e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 86.18 Neigh | 0.025541 | 0.025541 | 0.025541 | 0.0 | 2.07 Comm | 0.034266 | 0.034266 | 0.034266 | 0.0 | 2.78 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.10 Other | | 0.109 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 198929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198929 -389.00244 -389.00244 -210.79704 -214.11729 -86.598124 -331.6757 -389.00244 0 199000 -389.00463 -389.00463 -12.633001 30.874333 -54.402051 -14.371284 -389.00463 0 199100 -389.00467 -389.00467 -0.26419038 -0.14464013 -0.39958997 -0.24834104 -389.00467 0 199200 -389.00467 -389.00467 -0.682478 -0.40812168 -0.25497779 -1.3843345 -389.00467 0 199300 -389.00467 -389.00467 0.12869219 -0.82609246 0.86929407 0.34287495 -389.00467 0 199400 -389.00467 -389.00467 -0.042437253 -0.12362328 0.10730709 -0.11099556 -389.00467 0 199500 -389.00467 -389.00467 -0.10637587 -0.11751544 -0.074075671 -0.12753649 -389.00467 0 199600 -389.00467 -389.00467 -0.12513345 -0.12563479 -0.15086207 -0.098903485 -389.00467 0 199700 -389.00467 -389.00467 -0.0058523735 0.012465357 -0.042350542 0.012328065 -389.00467 0 199800 -389.00467 -389.00467 0.025376978 0.033563206 0.023842639 0.018725089 -389.00467 0 199900 -389.00467 -389.00467 -0.0012745909 -0.0014419152 -0.00094328863 -0.001438569 -389.00467 0 200000 -389.00467 -389.00467 0.00071643403 0.00040193564 0.0010667409 0.00068062558 -389.00467 0 200100 -389.00467 -389.00467 -2.4226629e-08 7.4453678e-07 -2.356142e-07 -5.8160247e-07 -389.00467 0 200174 -389.00467 -389.00467 6.6276711e-09 2.6077411e-09 7.4890945e-09 9.7861777e-09 -389.00467 0 Loop time of 1.39019 on 1 procs for 1245 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 = -389.002436049 -389.004668342 -389.004668342 Force two-norm initial, final = 0.49955 1.66375e-11 Force max component initial, final = 0.402406 1.18729e-11 Final line search alpha, max atom move = 1 1.18729e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 85.95 Neigh | 0.030523 | 0.030523 | 0.030523 | 0.0 | 2.20 Comm | 0.039344 | 0.039344 | 0.039344 | 0.0 | 2.83 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0013621 | 0.0013621 | 0.0013621 | 0.0 | 0.10 Other | | 0.1238 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 200174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200174 -388.99084 -388.99084 -276.90253 -277.93361 -110.33078 -442.44319 -388.99084 0 200200 -388.99454 -388.99454 35.272971 25.133599 55.609581 25.075733 -388.99454 0 200300 -388.99512 -388.99512 24.990272 29.860394 6.1399549 38.970468 -388.99512 0 200400 -388.99516 -388.99516 3.5395378 -1.5202381 8.8320566 3.3067949 -388.99516 0 200500 -388.99518 -388.99518 3.7554723 3.9321699 0.73188305 6.6023641 -388.99518 0 200600 -388.99521 -388.99521 -0.80924719 -0.98845356 -0.66809733 -0.77119068 -388.99521 0 200700 -388.99521 -388.99521 0.28126054 0.25917023 0.32044787 0.26416353 -388.99521 0 200800 -388.99521 -388.99521 -0.052724782 0.069326207 -0.10020372 -0.12729683 -388.99521 0 200900 -388.99521 -388.99521 -0.03937821 -0.15439833 0.052185077 -0.015921379 -388.99521 0 201000 -388.99521 -388.99521 -0.0099521638 -0.015960195 -0.0095885486 -0.0043077482 -388.99521 0 201100 -388.99521 -388.99521 -8.7381178e-06 1.1074528e-05 -6.1533708e-05 2.4244828e-05 -388.99521 0 201200 -388.99521 -388.99521 6.8724206e-07 1.7001843e-06 -1.4170433e-06 1.7785852e-06 -388.99521 0 201300 -388.99521 -388.99521 2.5660371e-10 3.677713e-08 -3.3517188e-08 -2.4901307e-09 -388.99521 0 201400 -388.99521 -388.99521 -2.330297e-09 -1.0689424e-09 -2.2711405e-09 -3.650808e-09 -388.99521 0 201403 -388.99521 -388.99521 4.5289876e-09 8.3271037e-09 1.0342621e-08 -5.0827622e-09 -388.99521 0 Loop time of 1.41066 on 1 procs for 1229 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 = -388.990835344 -388.995205723 -388.995205723 Force two-norm initial, final = 0.660399 1.77361e-11 Force max component initial, final = 0.536569 1.25338e-11 Final line search alpha, max atom move = 1 1.25338e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 83.53 Neigh | 0.069128 | 0.069128 | 0.069128 | 0.0 | 4.90 Comm | 0.041071 | 0.041071 | 0.041071 | 0.0 | 2.91 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0013433 | 0.0013433 | 0.0013433 | 0.0 | 0.10 Other | | 0.1205 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 147 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201403 -388.98925 -388.98925 -340.73501 -328.82018 -136.679 -556.70584 -388.98925 0 201500 -388.9966 -388.9966 0.01209818 0.79019154 -1.0780145 0.32411752 -388.9966 0 201600 -388.99678 -388.99678 -5.1647631 -3.5675213 -4.1441522 -7.7826158 -388.99678 0 201700 -388.99678 -388.99678 -2.6350303 -1.0862065 -2.8572125 -3.9616719 -388.99678 0 201800 -388.99678 -388.99678 -1.1868794 -1.8243433 -2.5176497 0.78135475 -388.99678 0 201900 -388.99679 -388.99679 -0.40565357 -0.93241354 -0.11876888 -0.16577828 -388.99679 0 202000 -388.99679 -388.99679 -0.27495045 -0.48134987 -0.36331983 0.019818334 -388.99679 0 202100 -388.99679 -388.99679 -0.25192137 -0.37681852 -0.41564668 0.036701079 -388.99679 0 202200 -388.99679 -388.99679 6.60924e-05 0.00056308712 0.00098718781 -0.0013519977 -388.99679 0 202211 -388.99679 -388.99679 0.00020264838 -0.0004078219 -0.00024695229 0.0012627193 -388.99679 0 Loop time of 0.926794 on 1 procs for 808 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 = -388.989249622 -388.996785199 -388.996785199 Force two-norm initial, final = 0.817906 3.09937e-06 Force max component initial, final = 0.674725 1.53041e-06 Final line search alpha, max atom move = 1 1.53041e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77615 | 0.77615 | 0.77615 | 0.0 | 83.75 Neigh | 0.043354 | 0.043354 | 0.043354 | 0.0 | 4.68 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 2.87 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.03 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07956 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 86 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 : 202211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202211 -389.00664 -389.00664 -394.16939 -357.78259 -162.58893 -662.13666 -389.00664 0 202300 -389.01751 -389.01751 18.006256 15.140309 21.296625 17.581833 -389.01751 0 202400 -389.01778 -389.01778 3.2655208 4.7971114 2.4552957 2.5441554 -389.01778 0 202500 -389.01779 -389.01779 0.8375679 1.7937715 0.38615289 0.33277933 -389.01779 0 202600 -389.01779 -389.01779 -0.72913915 -0.905814 -0.952015 -0.32958844 -389.01779 0 202700 -389.01779 -389.01779 0.032042644 0.27453288 -0.17521299 -0.003191955 -389.01779 0 202800 -389.01779 -389.01779 0.0040277571 -0.049059317 0.13925759 -0.078114998 -389.01779 0 202900 -389.01779 -389.01779 0.00097273539 0.0091308062 -0.0091362898 0.0029236897 -389.01779 0 203000 -389.01779 -389.01779 -0.00021170179 -0.0042523338 0.0076480588 -0.0040308303 -389.01779 0 203078 -389.01779 -389.01779 5.5350827e-05 -0.00011403079 7.1329756e-05 0.00020875352 -389.01779 0 Loop time of 0.930247 on 1 procs for 867 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 = -389.006642441 -389.017791062 -389.017791062 Force two-norm initial, final = 0.954058 3.66361e-07 Force max component initial, final = 0.801838 2.52805e-07 Final line search alpha, max atom move = 1 2.52805e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79062 | 0.79062 | 0.79062 | 0.0 | 84.99 Neigh | 0.033554 | 0.033554 | 0.033554 | 0.0 | 3.61 Comm | 0.026324 | 0.026324 | 0.026324 | 0.0 | 2.83 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.07868 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 203078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203078 -389.05056 -389.05056 -424.53218 -353.69724 -182.26168 -737.63761 -389.05056 0 203100 -389.06075 -389.06075 -34.795414 -11.192066 -53.419852 -39.774324 -389.06075 0 203200 -389.06379 -389.06379 -31.488259 -28.275064 -60.426908 -5.7628058 -389.06379 0 203300 -389.06406 -389.06406 -0.39766154 -0.53759134 -1.3287484 0.67335511 -389.06406 0 203400 -389.06406 -389.06406 -3.0251187 -6.5943854 0.23275064 -2.7137214 -389.06406 0 203500 -389.06407 -389.06407 -0.068334949 -0.30872821 -0.33544717 0.43917054 -389.06407 0 203600 -389.06407 -389.06407 0.001660561 0.0021459071 0.0021623685 0.00067340744 -389.06407 0 203700 -389.06407 -389.06407 0.0087487795 0.010527752 0.0089338477 0.0067847385 -389.06407 0 203765 -389.06407 -389.06407 -4.1187674e-05 -3.0459465e-05 -1.6205383e-05 -7.6898173e-05 -389.06407 0 Loop time of 0.794068 on 1 procs for 687 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 = -389.050555213 -389.064069353 -389.064069353 Force two-norm initial, final = 1.03993 1.56468e-07 Force max component initial, final = 0.892352 9.30343e-08 Final line search alpha, max atom move = 1 9.30343e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64896 | 0.64896 | 0.64896 | 0.0 | 81.73 Neigh | 0.054878 | 0.054878 | 0.054878 | 0.0 | 6.91 Comm | 0.02375 | 0.02375 | 0.02375 | 0.0 | 2.99 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.09 Other | | 0.0656 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 112 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 : 203765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203765 -389.12171 -389.12171 -421.76147 -314.01812 -189.19247 -762.07383 -389.12171 0 203800 -389.13269 -389.13269 -132.22444 -185.51873 51.575979 -262.73057 -389.13269 0 203900 -389.13484 -389.13484 1.2878208 0.62727061 1.8794716 1.3567202 -389.13484 0 204000 -389.13488 -389.13488 1.020635 -0.22540391 3.2249483 0.062360617 -389.13488 0 204100 -389.13489 -389.13489 3.016842 5.4323291 -0.49465713 4.112854 -389.13489 0 204200 -389.13489 -389.13489 -0.69924987 -0.030069048 -1.645937 -0.42174351 -389.13489 0 204300 -389.1349 -389.1349 -0.25509965 -0.67110831 0.064438973 -0.15862961 -389.1349 0 204400 -389.1349 -389.1349 -0.17411205 -0.20720764 -0.15927343 -0.15585509 -389.1349 0 204500 -389.1349 -389.1349 0.012194233 0.032982003 0.0049531261 -0.0013524309 -389.1349 0 204600 -389.1349 -389.1349 1.0265558e-05 -0.00051929458 -5.8575735e-05 0.00060866699 -389.1349 0 204700 -389.1349 -389.1349 7.6858705e-06 6.6820298e-06 7.4820728e-06 8.8935091e-06 -389.1349 0 204800 -389.1349 -389.1349 4.9566155e-08 5.9952697e-08 6.2497242e-08 2.6248528e-08 -389.1349 0 204900 -389.1349 -389.1349 -4.2246525e-09 -3.1950501e-09 -3.1717907e-09 -6.3071166e-09 -389.1349 0 205000 -389.1349 -389.1349 2.2018741e-09 3.2882645e-09 -7.81919e-11 3.3955499e-09 -389.1349 0 205002 -389.1349 -389.1349 9.9586477e-09 6.1940938e-09 1.9297876e-08 4.3839735e-09 -389.1349 0 Loop time of 1.35457 on 1 procs for 1237 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 = -389.121705056 -389.134895241 -389.134895241 Force two-norm initial, final = 1.05072 2.60016e-11 Force max component initial, final = 0.920899 2.3295e-11 Final line search alpha, max atom move = 1 2.3295e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 85.09 Neigh | 0.04423 | 0.04423 | 0.04423 | 0.0 | 3.27 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 2.86 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.10 Other | | 0.1175 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 90 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 : 205002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205002 -389.21189 -389.21189 -387.55519 -251.58247 -180.62097 -730.46212 -389.21189 0 205100 -389.2221 -389.2221 -34.417106 -5.0699839 -41.746094 -56.435241 -389.2221 0 205200 -389.22257 -389.22257 1.725442 -0.41242224 5.46946 0.11928824 -389.22257 0 205300 -389.22258 -389.22258 0.72830009 -0.26727937 0.78838304 1.6637966 -389.22258 0 205400 -389.22258 -389.22258 -0.7297862 -0.79537565 -0.76343086 -0.63055209 -389.22258 0 205500 -389.22258 -389.22258 0.0062208209 0.040201616 0.025927633 -0.047466786 -389.22258 0 205600 -389.22258 -389.22258 2.4643428e-05 3.5327761e-05 3.3851224e-05 4.7512981e-06 -389.22258 0 205640 -389.22258 -389.22258 6.7113259e-06 -6.9855253e-06 9.4718217e-06 1.7647681e-05 -389.22258 0 Loop time of 0.751326 on 1 procs for 638 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 = -389.211891219 -389.22258058 -389.22258058 Force two-norm initial, final = 0.986648 3.68943e-08 Force max component initial, final = 0.881798 2.13079e-08 Final line search alpha, max atom move = 1 2.13079e-08 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58985 | 0.58985 | 0.58985 | 0.0 | 78.51 Neigh | 0.077198 | 0.077198 | 0.077198 | 0.0 | 10.27 Comm | 0.023803 | 0.023803 | 0.023803 | 0.0 | 3.17 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.09 Other | | 0.05967 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205640 -389.30839 -389.30839 -333.97178 -186.72516 -159.19559 -655.99461 -389.30839 0 205700 -389.31528 -389.31528 -1.3828311 -16.071523 11.653793 0.26923631 -389.31528 0 205800 -389.31591 -389.31591 8.1226888 16.98522 2.5448759 4.8379701 -389.31591 0 205900 -389.31592 -389.31592 0.52197487 0.51234017 -0.020331094 1.0739156 -389.31592 0 206000 -389.31592 -389.31592 0.018874785 0.41917368 0.017463589 -0.38001292 -389.31592 0 206100 -389.31592 -389.31592 -0.14558167 0.044969557 0.0080242523 -0.48973882 -389.31592 0 206200 -389.31592 -389.31592 -0.21539656 -0.17784628 -0.54387127 0.075527881 -389.31592 0 206300 -389.31592 -389.31592 -0.049245716 0.0027410352 -0.054325002 -0.096153182 -389.31592 0 206400 -389.31592 -389.31592 -0.044602836 -0.048516382 -0.044082116 -0.04121001 -389.31592 0 206500 -389.31592 -389.31592 0.0001478746 0.00017426006 0.00012335097 0.00014601278 -389.31592 0 206536 -389.31592 -389.31592 -7.6533675e-05 -9.3099227e-05 -3.8058426e-05 -9.8443371e-05 -389.31592 0 Loop time of 0.994562 on 1 procs for 896 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 = -389.308387577 -389.315919265 -389.315919265 Force two-norm initial, final = 0.87095 2.51283e-07 Force max component initial, final = 0.791234 1.18764e-07 Final line search alpha, max atom move = 1 1.18764e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83474 | 0.83474 | 0.83474 | 0.0 | 83.93 Neigh | 0.045676 | 0.045676 | 0.045676 | 0.0 | 4.59 Comm | 0.028816 | 0.028816 | 0.028816 | 0.0 | 2.90 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.08422 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 93 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 : 206536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206536 -389.39918 -389.39918 -274.25395 -135.61131 -129.96348 -557.18708 -389.39918 0 206600 -389.40377 -389.40377 22.283969 68.001605 64.027794 -65.177492 -389.40377 0 206700 -389.40393 -389.40393 0.042786336 -0.38336099 0.095093875 0.41662612 -389.40393 0 206800 -389.40393 -389.40393 0.19399289 1.1453469 1.3637244 -1.9270927 -389.40393 0 206900 -389.40393 -389.40393 -0.57918472 -0.55255408 -0.83203561 -0.35296446 -389.40393 0 207000 -389.40393 -389.40393 0.00030859195 0.00078820785 -0.0024753102 0.0026128782 -389.40393 0 207100 -389.40393 -389.40393 -0.00037585969 -0.00037839874 -0.00031105186 -0.00043812848 -389.40393 0 207200 -389.40393 -389.40393 8.4618488e-06 7.6677198e-06 8.4416455e-06 9.2761809e-06 -389.40393 0 207237 -389.40393 -389.40393 -3.292657e-07 1.5764724e-07 -2.6903335e-07 -8.7641099e-07 -389.40393 0 Loop time of 0.771933 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399178985 -389.403932066 -389.403932066 Force two-norm initial, final = 0.730248 2.11054e-09 Force max component initial, final = 0.67162 1.05663e-09 Final line search alpha, max atom move = 1 1.05663e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64439 | 0.64439 | 0.64439 | 0.0 | 83.48 Neigh | 0.039455 | 0.039455 | 0.039455 | 0.0 | 5.11 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 2.91 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.10 Other | | 0.06468 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 207237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207237 -389.47534 -389.47534 -217.07106 -105.72871 -97.455113 -448.02936 -389.47534 0 207300 -389.47788 -389.47788 -10.901549 -15.966643 -7.3868064 -9.3511969 -389.47788 0 207400 -389.47802 -389.47802 0.39892714 0.24069833 0.52209275 0.43399033 -389.47802 0 207500 -389.47802 -389.47802 -0.25185963 -0.20031772 -0.35672432 -0.19853686 -389.47802 0 207600 -389.47802 -389.47802 0.081541864 0.28431768 -0.15840533 0.11871324 -389.47802 0 207700 -389.47802 -389.47802 -0.055591479 -0.10511446 -0.28458101 0.22292103 -389.47802 0 207800 -389.47802 -389.47802 -0.074151271 -0.11388025 -0.015864973 -0.092708591 -389.47802 0 207900 -389.47802 -389.47802 -0.0060119486 -0.0074817327 -0.0070512152 -0.0035028979 -389.47802 0 208000 -389.47802 -389.47802 0.0014727921 0.0042115501 -0.0042353464 0.0044421725 -389.47802 0 208100 -389.47802 -389.47802 2.2009893e-06 -7.6754507e-06 2.9648048e-05 -1.536963e-05 -389.47802 0 208134 -389.47802 -389.47802 1.8183717e-07 2.2779028e-07 -4.8851349e-07 8.0623471e-07 -389.47802 0 Loop time of 1.01835 on 1 procs for 897 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 = -389.475339219 -389.478023577 -389.478023577 Force two-norm initial, final = 0.582744 1.72261e-09 Force max component initial, final = 0.539786 9.71526e-10 Final line search alpha, max atom move = 1 9.71526e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85929 | 0.85929 | 0.85929 | 0.0 | 84.38 Neigh | 0.038907 | 0.038907 | 0.038907 | 0.0 | 3.82 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 2.89 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.08952 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 208134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208134 -389.53131 -389.53131 -162.12138 -90.119234 -64.62484 -331.62006 -389.53131 0 208200 -389.53252 -389.53252 1.9683413 -4.6110022 11.82841 -1.3123836 -389.53252 0 208300 -389.53259 -389.53259 2.7917174 1.4847722 4.1272283 2.7631517 -389.53259 0 208400 -389.53259 -389.53259 0.22705884 -0.042011328 0.04755526 0.67563258 -389.53259 0 208500 -389.53259 -389.53259 0.021372771 -0.018388651 -0.0038742933 0.086381258 -389.53259 0 208600 -389.53259 -389.53259 -0.0046322121 -0.0053143806 -0.002309481 -0.0062727747 -389.53259 0 208697 -389.53259 -389.53259 0.00038033605 0.00025297989 6.9320505e-05 0.00081870775 -389.53259 0 Loop time of 0.653789 on 1 procs for 563 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 = -389.531305278 -389.532587113 -389.532587113 Force two-norm initial, final = 0.431304 1.32785e-06 Force max component initial, final = 0.399397 9.86166e-07 Final line search alpha, max atom move = 1 9.86166e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53604 | 0.53604 | 0.53604 | 0.0 | 81.99 Neigh | 0.042758 | 0.042758 | 0.042758 | 0.0 | 6.54 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 3.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.09 Other | | 0.05463 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 91 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 : 208697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208697 -389.5644 -389.5644 -105.35781 -72.564761 -33.259905 -210.24876 -389.5644 0 208700 -389.56444 -389.56444 67.779255 54.42252 35.934333 112.98091 -389.56444 0 208800 -389.56484 -389.56484 -0.95524273 4.0589401 -5.4188735 -1.5057948 -389.56484 0 208900 -389.56484 -389.56484 1.0335954 -1.2459495 2.1358568 2.2108788 -389.56484 0 209000 -389.56484 -389.56484 0.12747887 0.2866034 -0.085764458 0.18159766 -389.56484 0 209100 -389.56484 -389.56484 -0.0004057232 0.0011312628 -0.0032624362 0.00091400387 -389.56484 0 209200 -389.56484 -389.56484 0.0047215255 0.004906495 0.0041225942 0.0051354874 -389.56484 0 209300 -389.56484 -389.56484 1.743021e-06 1.7071331e-06 1.8781257e-06 1.643804e-06 -389.56484 0 209400 -389.56484 -389.56484 1.0389383e-07 4.4263802e-08 1.5540975e-07 1.1200794e-07 -389.56484 0 209500 -389.56484 -389.56484 4.4207605e-10 1.8462565e-08 -6.318491e-09 -1.0817846e-08 -389.56484 0 209600 -389.56484 -389.56484 2.9373823e-09 2.5358318e-09 2.8052836e-09 3.4710315e-09 -389.56484 0 209668 -389.56484 -389.56484 -4.9083335e-10 -2.0507804e-09 -8.5077142e-10 1.4290518e-09 -389.56484 0 Loop time of 1.08574 on 1 procs for 971 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 = -389.564400776 -389.564840614 -389.564840614 Force two-norm initial, final = 0.275848 3.62579e-12 Force max component initial, final = 0.253159 2.46891e-12 Final line search alpha, max atom move = 1 2.46891e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93984 | 0.93984 | 0.93984 | 0.0 | 86.56 Neigh | 0.017666 | 0.017666 | 0.017666 | 0.0 | 1.63 Comm | 0.030262 | 0.030262 | 0.030262 | 0.0 | 2.79 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.10 Other | | 0.09667 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 35 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 : 209668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209668 -389.5745 -389.5745 -45.1654 -42.924218 -4.7813075 -87.790673 -389.5745 0 209700 -389.57455 -389.57455 6.2428023 6.4514853 4.8646336 7.4122879 -389.57455 0 209800 -389.57456 -389.57456 -0.0016489311 -0.15003677 0.098066053 0.047023924 -389.57456 0 209900 -389.57456 -389.57456 0.023253143 0.028682772 0.032521688 0.0085549678 -389.57456 0 210000 -389.57456 -389.57456 0.002046121 0.0021686726 0.00087271404 0.0030969764 -389.57456 0 210100 -389.57456 -389.57456 -1.8993793e-06 8.0184984e-05 3.1880032e-05 -0.00011776315 -389.57456 0 210200 -389.57456 -389.57456 4.2569733e-09 1.1420802e-08 -2.40914e-09 3.7592576e-09 -389.57456 0 210226 -389.57456 -389.57456 -6.8686609e-08 -7.6311299e-08 -7.1269391e-08 -5.8479139e-08 -389.57456 0 Loop time of 0.600515 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574503166 -389.574559117 -389.574559117 Force two-norm initial, final = 0.11879 1.45029e-10 Force max component initial, final = 0.105692 9.18678e-11 Final line search alpha, max atom move = 1 9.18678e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5206 | 0.5206 | 0.5206 | 0.0 | 86.69 Neigh | 0.0091722 | 0.0091722 | 0.0091722 | 0.0 | 1.53 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 2.75 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.10 Other | | 0.05351 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 210226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210226 -389.56373 -389.56373 13.334913 -6.8739771 18.600809 28.277907 -389.56373 0 210300 -389.56376 -389.56376 -0.35583419 -0.19218213 -0.51012406 -0.36519638 -389.56376 0 210400 -389.56376 -389.56376 -0.16136779 0.07812598 -0.10626275 -0.4559666 -389.56376 0 210500 -389.56376 -389.56376 -0.074589378 -0.22380244 0.10929216 -0.10925785 -389.56376 0 210600 -389.56376 -389.56376 -0.0011319572 -0.012507421 0.0016388824 0.0074726672 -389.56376 0 210700 -389.56376 -389.56376 -2.4317533e-05 -4.2670995e-05 -3.7351977e-05 7.0703725e-06 -389.56376 0 210800 -389.56376 -389.56376 -5.347071e-06 -4.70672e-06 -5.6285798e-06 -5.7059133e-06 -389.56376 0 210803 -389.56376 -389.56376 1.7536407e-06 1.5908274e-06 2.072607e-06 1.5974876e-06 -389.56376 0 Loop time of 0.624483 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56373252 -389.563761894 -389.563761894 Force two-norm initial, final = 0.0456982 3.84512e-09 Force max component initial, final = 0.0340421 2.4951e-09 Final line search alpha, max atom move = 1 2.4951e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54854 | 0.54854 | 0.54854 | 0.0 | 87.84 Neigh | 0.003144 | 0.003144 | 0.003144 | 0.0 | 0.50 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 2.70 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.09 Other | | 0.05521 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 210803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210803 -389.52888 -389.52888 101.17567 41.944461 59.025122 202.55743 -389.52888 0 210900 -389.52933 -389.52933 8.3986688 8.04535 8.2594422 8.8912142 -389.52933 0 211000 -389.52933 -389.52933 0.24784968 0.33715071 0.10799128 0.29840705 -389.52933 0 211100 -389.52933 -389.52933 0.63296531 1.5866471 -0.0055026477 0.31775143 -389.52933 0 211200 -389.52933 -389.52933 -0.084180519 -0.074120315 -0.093308568 -0.085112674 -389.52933 0 211300 -389.52933 -389.52933 0.00019755458 0.00020616955 0.00026885615 0.00011763804 -389.52933 0 211400 -389.52933 -389.52933 2.2627117e-06 2.2506771e-06 -1.1396333e-07 4.6514213e-06 -389.52933 0 211500 -389.52933 -389.52933 2.4085407e-07 2.6974191e-07 2.2009176e-07 2.3272855e-07 -389.52933 0 211600 -389.52933 -389.52933 8.7912612e-09 -1.8876353e-08 -8.9411258e-10 4.614425e-08 -389.52933 0 211657 -389.52933 -389.52933 -5.4644576e-08 -1.9080428e-08 -3.1096766e-08 -1.1375653e-07 -389.52933 0 Loop time of 0.911844 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 = -389.528877295 -389.529327493 -389.529327493 Force two-norm initial, final = 0.264952 1.45312e-10 Force max component initial, final = 0.243851 1.36937e-10 Final line search alpha, max atom move = 1 1.36937e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78994 | 0.78994 | 0.78994 | 0.0 | 86.63 Neigh | 0.017563 | 0.017563 | 0.017563 | 0.0 | 1.93 Comm | 0.025083 | 0.025083 | 0.025083 | 0.0 | 2.75 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.07821 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 211657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211657 -389.49675 -389.49675 73.250932 38.529332 31.087792 150.13567 -389.49675 0 211700 -389.49708 -389.49708 -4.8287288 -4.0593298 -5.4026545 -5.024202 -389.49708 0 211800 -389.4971 -389.4971 -0.032599016 -0.10061682 0.07843424 -0.075614468 -389.4971 0 211900 -389.4971 -389.4971 -0.0037993743 0.0050988577 -0.015451238 -0.0010457422 -389.4971 0 212000 -389.4971 -389.4971 0.00041930548 0.00044841149 0.00069152682 0.00011797812 -389.4971 0 212069 -389.4971 -389.4971 -1.801839e-07 -1.732059e-07 -1.4965242e-07 -2.1769338e-07 -389.4971 0 Loop time of 0.476479 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496747017 -389.497102319 -389.497102319 Force two-norm initial, final = 0.198227 7.20953e-09 Force max component initial, final = 0.180769 1.61262e-09 Final line search alpha, max atom move = 1 1.61262e-09 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39531 | 0.39531 | 0.39531 | 0.0 | 82.96 Neigh | 0.026668 | 0.026668 | 0.026668 | 0.0 | 5.60 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 2.90 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.09 Other | | 0.0402 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 212069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212069 -389.45363 -389.45363 114.6513 71.342857 37.789801 234.82126 -389.45363 0 212100 -389.45431 -389.45431 12.010335 5.3682358 16.834714 13.828056 -389.45431 0 212200 -389.45438 -389.45438 0.75322287 0.76241303 -0.25074715 1.7480027 -389.45438 0 212300 -389.45438 -389.45438 -0.54792284 -0.27160786 -0.83923721 -0.53292346 -389.45438 0 212400 -389.45438 -389.45438 -0.2037307 -0.24962337 -0.18671508 -0.17485364 -389.45438 0 212500 -389.45438 -389.45438 -0.0055719033 -0.0060441432 -0.004501813 -0.0061697538 -389.45438 0 212600 -389.45438 -389.45438 -1.1914561e-06 -0.00019084799 0.00034398943 -0.00015671581 -389.45438 0 212673 -389.45438 -389.45438 1.012171e-07 -1.3763615e-06 2.8843462e-06 -1.2043334e-06 -389.45438 0 Loop time of 0.680415 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453630769 -389.454378617 -389.454378617 Force two-norm initial, final = 0.308167 5.3416e-09 Force max component initial, final = 0.282764 3.47418e-09 Final line search alpha, max atom move = 1 3.47418e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5868 | 0.5868 | 0.5868 | 0.0 | 86.24 Neigh | 0.014406 | 0.014406 | 0.014406 | 0.0 | 2.12 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 2.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.05965 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 212673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212673 -389.40561 -389.40561 145.57509 98.25601 39.496063 298.9732 -389.40561 0 212700 -389.40661 -389.40661 -3.0524437 -7.811226 -0.58923281 -0.75687229 -389.40661 0 212800 -389.40674 -389.40674 2.0324292 0.25125427 1.9688043 3.877229 -389.40674 0 212900 -389.40674 -389.40674 1.6799865 2.2686182 2.2172773 0.55406414 -389.40674 0 213000 -389.40675 -389.40675 -0.01405243 0.5069046 -0.1498718 -0.3991901 -389.40675 0 213100 -389.40675 -389.40675 0.13856663 0.16109318 0.1235072 0.1310995 -389.40675 0 213200 -389.40675 -389.40675 0.02568845 0.025578905 0.023685134 0.027801309 -389.40675 0 213247 -389.40675 -389.40675 -0.0053657473 -0.0048745794 -0.0079820287 -0.0032406336 -389.40675 0 Loop time of 0.659971 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405612331 -389.406745355 -389.406745355 Force two-norm initial, final = 0.39159 1.30989e-05 Force max component initial, final = 0.360078 9.61709e-06 Final line search alpha, max atom move = 1 9.61709e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55324 | 0.55324 | 0.55324 | 0.0 | 83.83 Neigh | 0.030522 | 0.030522 | 0.030522 | 0.0 | 4.62 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 2.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.0565 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 213247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213247 -389.35815 -389.35815 165.77568 117.45703 38.336577 341.53343 -389.35815 0 213300 -389.35948 -389.35948 -9.935319 -32.779103 9.3887004 -6.4155541 -389.35948 0 213400 -389.35956 -389.35956 1.0252932 0.97824027 1.0875452 1.0100941 -389.35956 0 213500 -389.35956 -389.35956 -0.18682157 -0.11158207 -0.44103459 -0.0078480677 -389.35956 0 213600 -389.35956 -389.35956 0.065183842 -0.0044111919 0.062177409 0.13778531 -389.35956 0 213700 -389.35956 -389.35956 -0.018427018 -0.0028391804 -0.023484701 -0.028957171 -389.35956 0 213800 -389.35956 -389.35956 -0.0003349786 -0.00031714676 -0.00046238802 -0.00022540102 -389.35956 0 213841 -389.35956 -389.35956 5.9603689e-05 0.00013556712 1.7245251e-05 2.5998701e-05 -389.35956 0 Loop time of 0.690672 on 1 procs for 594 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 = -389.358152637 -389.359560992 -389.359560992 Force two-norm initial, final = 0.446655 1.68938e-07 Force max component initial, final = 0.411433 1.63348e-07 Final line search alpha, max atom move = 1 1.63348e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57705 | 0.57705 | 0.57705 | 0.0 | 83.55 Neigh | 0.032449 | 0.032449 | 0.032449 | 0.0 | 4.70 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.95 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.09 Other | | 0.06007 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 213841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213841 -389.31587 -389.31587 173.86303 125.89695 35.698965 359.99318 -389.31587 0 213900 -389.3173 -389.3173 -2.2069356 6.8364964 -15.527095 2.0697916 -389.3173 0 214000 -389.31733 -389.31733 -4.0277386 -4.1006845 -1.7711183 -6.2114131 -389.31733 0 214100 -389.31734 -389.31734 -3.2828188 -2.4517143 -5.5388534 -1.8578887 -389.31734 0 214200 -389.31735 -389.31735 0.18659718 -0.050763475 0.43667718 0.17387782 -389.31735 0 214300 -389.31735 -389.31735 -0.019090612 -0.02355035 -0.049086892 0.015365406 -389.31735 0 214400 -389.31735 -389.31735 0.00017679053 0.00037819103 -0.00028385726 0.00043603783 -389.31735 0 214500 -389.31735 -389.31735 4.0101177e-05 6.1892257e-05 0.00013533453 -7.6923255e-05 -389.31735 0 214523 -389.31735 -389.31735 -3.8009165e-07 -8.0290385e-06 9.741342e-07 5.9146293e-06 -389.31735 0 Loop time of 0.795674 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 = -389.315866076 -389.317350423 -389.317350423 Force two-norm initial, final = 0.469441 1.90936e-08 Force max component initial, final = 0.433792 9.67716e-09 Final line search alpha, max atom move = 1 9.67716e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66262 | 0.66262 | 0.66262 | 0.0 | 83.28 Neigh | 0.041114 | 0.041114 | 0.041114 | 0.0 | 5.17 Comm | 0.023243 | 0.023243 | 0.023243 | 0.0 | 2.92 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.06779 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 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 : 214523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214523 -389.28201 -389.28201 168.08706 119.9571 32.345939 351.95813 -389.28201 0 214600 -389.28329 -389.28329 -6.6440799 -7.4955294 -6.7714032 -5.6653072 -389.28329 0 214700 -389.28332 -389.28332 0.16445442 0.18908611 0.19703663 0.10724052 -389.28332 0 214800 -389.28332 -389.28332 0.42188219 0.54215785 0.26222208 0.46126662 -389.28332 0 214900 -389.28332 -389.28332 -0.80502154 -0.3171097 -1.7365595 -0.36139543 -389.28332 0 215000 -389.28332 -389.28332 -0.062994819 -0.08308205 -0.045873559 -0.060028847 -389.28332 0 215100 -389.28332 -389.28332 -0.0049711522 -0.0036615757 -0.0059484947 -0.0053033862 -389.28332 0 215200 -389.28332 -389.28332 -2.9836451e-05 0.00010489172 -0.00013246563 -6.1935435e-05 -389.28332 0 215300 -389.28332 -389.28332 -1.1885397e-07 -9.6057406e-08 -1.0505502e-07 -1.5544947e-07 -389.28332 0 215387 -389.28332 -389.28332 -1.4382264e-09 5.9817248e-09 -2.5018958e-09 -7.7945083e-09 -389.28332 0 Loop time of 0.945429 on 1 procs for 864 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 = -389.282008412 -389.28332357 -389.28332357 Force two-norm initial, final = 0.455953 1.59453e-11 Force max component initial, final = 0.424239 9.39397e-12 Final line search alpha, max atom move = 1 9.39397e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79817 | 0.79817 | 0.79817 | 0.0 | 84.42 Neigh | 0.039463 | 0.039463 | 0.039463 | 0.0 | 4.17 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 2.87 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.07958 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 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 : 215387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215387 -389.25824 -389.25824 147.62538 96.902164 28.583866 317.39012 -389.25824 0 215400 -389.25884 -389.25884 17.746075 41.56656 -2.1671987 13.838863 -389.25884 0 215500 -389.25916 -389.25916 2.9593895 0.04361412 7.5052417 1.3293127 -389.25916 0 215600 -389.25917 -389.25917 3.5342381 6.5771984 1.5954691 2.4300467 -389.25917 0 215700 -389.25918 -389.25918 -0.51011789 -1.5840431 1.696111 -1.6424215 -389.25918 0 215800 -389.25918 -389.25918 0.00073157038 0.0031584691 0.0033225326 -0.0042862906 -389.25918 0 215900 -389.25918 -389.25918 2.2106114e-05 -6.4393176e-05 0.00013897263 -8.2611131e-06 -389.25918 0 216000 -389.25918 -389.25918 2.3407425e-06 -1.8119143e-05 5.268719e-06 1.9872651e-05 -389.25918 0 216100 -389.25918 -389.25918 1.5416786e-08 -3.6611488e-09 4.9025707e-08 8.8580024e-10 -389.25918 0 216200 -389.25918 -389.25918 1.7398221e-08 5.2498548e-09 2.6435053e-08 2.0509755e-08 -389.25918 0 216268 -389.25918 -389.25918 3.4007358e-09 5.7999433e-11 3.1420162e-09 7.0021917e-09 -389.25918 0 Loop time of 0.962396 on 1 procs for 881 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 = -389.258235319 -389.259182982 -389.259182982 Force two-norm initial, final = 0.405566 9.82428e-12 Force max component initial, final = 0.382689 8.44171e-12 Final line search alpha, max atom move = 1 8.44171e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8203 | 0.8203 | 0.8203 | 0.0 | 85.24 Neigh | 0.030953 | 0.030953 | 0.030953 | 0.0 | 3.22 Comm | 0.027295 | 0.027295 | 0.027295 | 0.0 | 2.84 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.10 Other | | 0.08266 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 216268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216268 -389.24484 -389.24484 116.69807 60.366819 25.949721 263.77766 -389.24484 0 216300 -389.24529 -389.24529 -15.517282 -21.262745 10.303839 -35.59294 -389.24529 0 216400 -389.24537 -389.24537 -0.73944799 -1.6598997 -0.67035798 0.11191372 -389.24537 0 216500 -389.24537 -389.24537 -0.40265608 -1.1663516 0.1073468 -0.14896347 -389.24537 0 216600 -389.24537 -389.24537 -1.2216741 -2.5124238 -0.65645185 -0.49614677 -389.24537 0 216700 -389.24537 -389.24537 -0.001838979 -0.0025984009 -0.002205771 -0.00071276512 -389.24537 0 216786 -389.24537 -389.24537 -1.7916179e-05 -0.00079929803 0.00023668543 0.00050886407 -389.24537 0 Loop time of 0.597729 on 1 procs for 518 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 = -389.244837142 -389.245374775 -389.245374775 Force two-norm initial, final = 0.329877 1.18488e-06 Force max component initial, final = 0.318133 9.64188e-07 Final line search alpha, max atom move = 1 9.64188e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50503 | 0.50503 | 0.50503 | 0.0 | 84.49 Neigh | 0.023805 | 0.023805 | 0.023805 | 0.0 | 3.98 Comm | 0.017136 | 0.017136 | 0.017136 | 0.0 | 2.87 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.10 Other | | 0.05105 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 216786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216786 -389.24139 -389.24139 80.544994 17.2626 25.778549 198.59383 -389.24139 0 216800 -389.24152 -389.24152 29.427442 -27.799666 81.140178 34.941814 -389.24152 0 216900 -389.24162 -389.24162 -0.72133806 3.293747 0.94372739 -6.4014886 -389.24162 0 217000 -389.24162 -389.24162 -0.016028 -0.090304913 0.15029761 -0.1080767 -389.24162 0 217100 -389.24162 -389.24162 0.00031608917 0.03995738 -0.083501462 0.044492349 -389.24162 0 217200 -389.24162 -389.24162 -0.006308116 -0.037328861 0.0145552 0.0038493129 -389.24162 0 217300 -389.24162 -389.24162 -0.00051456157 -9.2523079e-05 -0.001073797 -0.00037736464 -389.24162 0 217400 -389.24162 -389.24162 -0.00013979202 -0.00014891975 -0.00011964274 -0.00015081357 -389.24162 0 217500 -389.24162 -389.24162 -1.2464033e-07 -1.2610449e-06 1.8960673e-06 -1.0089435e-06 -389.24162 0 217600 -389.24162 -389.24162 -9.9967038e-10 -1.4365323e-08 9.4583968e-09 1.9079155e-09 -389.24162 0 217681 -389.24162 -389.24162 1.6843715e-10 9.6842517e-10 -2.082084e-10 -2.549053e-10 -389.24162 0 Loop time of 1.04161 on 1 procs for 895 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 = -389.241388253 -389.241620575 -389.241620575 Force two-norm initial, final = 0.243508 3.97335e-12 Force max component initial, final = 0.239568 1.16843e-12 Final line search alpha, max atom move = 1 1.16843e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89522 | 0.89522 | 0.89522 | 0.0 | 85.95 Neigh | 0.024667 | 0.024667 | 0.024667 | 0.0 | 2.37 Comm | 0.029006 | 0.029006 | 0.029006 | 0.0 | 2.78 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.10 Other | | 0.09149 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 217681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217681 -389.24718 -389.24718 42.708834 -26.948769 27.093599 127.98167 -389.24718 0 217700 -389.24726 -389.24726 -36.817673 -32.768541 -38.508151 -39.176328 -389.24726 0 217800 -389.24728 -389.24728 -2.6991632 -2.5860166 -5.1609287 -0.35054425 -389.24728 0 217900 -389.24728 -389.24728 -1.7344699 -1.3394637 -0.50232772 -3.3616183 -389.24728 0 218000 -389.24728 -389.24728 -1.3989588 -0.98444889 -2.7769826 -0.43544485 -389.24728 0 218100 -389.24728 -389.24728 0.00091422003 -0.0097716487 -0.003742213 0.016256522 -389.24728 0 218200 -389.24728 -389.24728 0.015639759 0.016350125 0.01637805 0.014191101 -389.24728 0 218274 -389.24728 -389.24728 0.00078435576 -0.0043490848 0.0018957138 0.0048064383 -389.24728 0 Loop time of 0.672205 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 = -389.247175489 -389.247283977 -389.247283977 Force two-norm initial, final = 0.163763 1.11842e-05 Force max component initial, final = 0.154408 5.79838e-06 Final line search alpha, max atom move = 1 5.79838e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57797 | 0.57797 | 0.57797 | 0.0 | 85.98 Neigh | 0.016863 | 0.016863 | 0.016863 | 0.0 | 2.51 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 2.75 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.10 Other | | 0.05811 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 218274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218274 -389.26129 -389.26129 7.4519389 -65.57265 29.616226 58.31224 -389.26129 0 218300 -389.26144 -389.26144 7.5257471 6.9195056 8.603641 7.0540948 -389.26144 0 218400 -389.26145 -389.26145 -0.11118859 -0.2947758 -0.18307459 0.14428463 -389.26145 0 218500 -389.26145 -389.26145 -7.8511849e-05 -0.00024407796 0.0001649868 -0.00015644438 -389.26145 0 218600 -389.26145 -389.26145 0.00067147232 0.00084132972 0.00045247395 0.00072061328 -389.26145 0 218700 -389.26145 -389.26145 1.8555621e-08 3.423603e-07 -1.0557057e-07 -1.8112287e-07 -389.26145 0 218773 -389.26145 -389.26145 -5.9107195e-09 -4.5091949e-09 -5.572677e-09 -7.6502866e-09 -389.26145 0 Loop time of 0.539114 on 1 procs for 499 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 = -389.261287681 -389.261445239 -389.261445239 Force two-norm initial, final = 0.12065 1.6903e-11 Force max component initial, final = 0.0791176 9.22987e-12 Final line search alpha, max atom move = 1 9.22987e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47406 | 0.47406 | 0.47406 | 0.0 | 87.93 Neigh | 0.002382 | 0.002382 | 0.002382 | 0.0 | 0.44 Comm | 0.014449 | 0.014449 | 0.014449 | 0.0 | 2.68 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.04 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.10 Other | | 0.04749 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 218773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218773 -389.28246 -389.28246 -22.730601 -94.860576 32.040004 -5.3712306 -389.28246 0 218800 -389.28276 -389.28276 -8.5361502 0.5907874 -4.1158634 -22.083374 -389.28276 0 218900 -389.28276 -389.28276 -0.54959168 -0.59422344 -0.12844762 -0.92610397 -389.28276 0 219000 -389.28276 -389.28276 -0.16288238 -0.35588927 -0.35539907 0.2226412 -389.28276 0 219100 -389.28276 -389.28276 -0.14669376 -0.26350155 -0.21598458 0.03940487 -389.28276 0 219135 -389.28276 -389.28276 0.053031524 0.052441936 0.053445836 0.053206799 -389.28276 0 Loop time of 0.398731 on 1 procs for 362 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 = -389.282461058 -389.282763483 -389.282763483 Force two-norm initial, final = 0.134889 0.00012271 Force max component initial, final = 0.114455 6.44748e-05 Final line search alpha, max atom move = 1 6.44748e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34324 | 0.34324 | 0.34324 | 0.0 | 86.08 Neigh | 0.0092754 | 0.0092754 | 0.0092754 | 0.0 | 2.33 Comm | 0.01122 | 0.01122 | 0.01122 | 0.0 | 2.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.10 Other | | 0.03448 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 219135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219135 -389.30882 -389.30882 -46.287876 -113.06149 33.404871 -59.207006 -389.30882 0 219200 -389.30926 -389.30926 0.972853 1.6644272 3.0735309 -1.8193991 -389.30926 0 219300 -389.30927 -389.30927 -0.025303609 0.31213882 -0.062581775 -0.32546787 -389.30927 0 219400 -389.30927 -389.30927 -0.00094660551 -0.0014658336 -0.0038084775 0.0024344946 -389.30927 0 219500 -389.30927 -389.30927 2.2001534e-06 -7.7672126e-05 -0.00015459911 0.0002388717 -389.30927 0 219600 -389.30927 -389.30927 -8.6057863e-09 5.8670659e-08 2.3299364e-08 -1.0778738e-07 -389.30927 0 219700 -389.30927 -389.30927 5.7649082e-09 5.7789909e-09 6.0543392e-09 5.4613944e-09 -389.30927 0 219701 -389.30927 -389.30927 -1.2388728e-09 -3.1060754e-09 -2.5412578e-10 -3.5641722e-10 -389.30927 0 Loop time of 0.602373 on 1 procs for 566 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 = -389.30882409 -389.309269075 -389.309269075 Force two-norm initial, final = 0.173179 7.03164e-12 Force max component initial, final = 0.136406 3.74766e-12 Final line search alpha, max atom move = 1 3.74766e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52942 | 0.52942 | 0.52942 | 0.0 | 87.89 Neigh | 0.0036118 | 0.0036118 | 0.0036118 | 0.0 | 0.60 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 2.68 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05246 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 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 : 219701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219701 -389.3377 -389.3377 -61.366147 -118.63151 33.352007 -98.818934 -389.3377 0 219800 -389.3382 -389.3382 2.2706916 2.154039 0.68482445 3.9732112 -389.3382 0 219900 -389.3382 -389.3382 0.65655296 1.751062 0.056951188 0.16164566 -389.3382 0 220000 -389.3382 -389.3382 1.0664222 1.6003303 0.88671032 0.71222608 -389.3382 0 220100 -389.3382 -389.3382 -0.038330932 -0.26660396 -0.19533225 0.34694341 -389.3382 0 220200 -389.3382 -389.3382 -0.013340413 0.27624635 -0.082963098 -0.23330449 -389.3382 0 220300 -389.3382 -389.3382 -0.0034935031 0.045191988 -0.0034876436 -0.052184854 -389.3382 0 220400 -389.3382 -389.3382 -0.015557498 -0.0046174566 -0.033092972 -0.0089620653 -389.3382 0 220500 -389.3382 -389.3382 -4.4796711e-06 3.6919243e-05 -3.6145601e-05 -1.4212656e-05 -389.3382 0 220513 -389.3382 -389.3382 0.00012404974 0.00012117169 8.7395018e-05 0.0001635825 -389.3382 0 Loop time of 0.919486 on 1 procs for 812 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 = -389.337697693 -389.338204063 -389.338204063 Force two-norm initial, final = 0.202891 2.7435e-07 Force max component initial, final = 0.143112 1.97336e-07 Final line search alpha, max atom move = 1 1.97336e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79499 | 0.79499 | 0.79499 | 0.0 | 86.46 Neigh | 0.017094 | 0.017094 | 0.017094 | 0.0 | 1.86 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 2.79 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.10 Other | | 0.0807 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 220513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220513 -389.36562 -389.36562 -65.592178 -109.9839 32.485911 -119.27855 -389.36562 0 220600 -389.36607 -389.36607 4.21 3.0852686 3.7024327 5.8422987 -389.36607 0 220700 -389.36607 -389.36607 -0.19560083 -0.00422966 -0.15770027 -0.42487255 -389.36607 0 220800 -389.36607 -389.36607 -0.018602102 -0.026819935 -0.047619808 0.018633436 -389.36607 0 220900 -389.36607 -389.36607 0.076155235 0.067308086 0.088587858 0.072569759 -389.36607 0 221000 -389.36607 -389.36607 6.1383483e-05 -7.3892427e-05 0.0003208633 -6.2820426e-05 -389.36607 0 221100 -389.36607 -389.36607 7.749875e-07 2.8938741e-05 -8.4098974e-06 -1.8203881e-05 -389.36607 0 221200 -389.36607 -389.36607 -1.015212e-09 -3.4540478e-09 2.3500993e-09 -1.9416874e-09 -389.36607 0 221300 -389.36607 -389.36607 6.1942887e-09 1.5904148e-08 9.356801e-09 -6.6780828e-09 -389.36607 0 221333 -389.36607 -389.36607 -1.9097923e-09 -4.7349158e-10 -1.6109714e-09 -3.6449139e-09 -389.36607 0 Loop time of 0.897502 on 1 procs for 820 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 = -389.365620024 -389.366069886 -389.366069886 Force two-norm initial, final = 0.209337 5.64528e-12 Force max component initial, final = 0.143875 4.39655e-12 Final line search alpha, max atom move = 1 4.39655e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78129 | 0.78129 | 0.78129 | 0.0 | 87.05 Neigh | 0.011218 | 0.011218 | 0.011218 | 0.0 | 1.25 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.73 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.10 Other | | 0.07947 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 221333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221333 -389.38856 -389.38856 -59.435488 -90.146989 31.847354 -120.00683 -389.38856 0 221400 -389.38886 -389.38886 1.8617262 3.9182612 -2.4857357 4.1526531 -389.38886 0 221500 -389.38887 -389.38887 0.37049209 -0.067784553 0.805792 0.37346882 -389.38887 0 221600 -389.38887 -389.38887 0.034230758 0.020850849 0.023976034 0.057865391 -389.38887 0 221700 -389.38887 -389.38887 0.29814089 0.23110352 0.29005164 0.37326752 -389.38887 0 221800 -389.38887 -389.38887 0.0002039357 0.0012893738 0.00060669674 -0.0012842635 -389.38887 0 221900 -389.38887 -389.38887 8.3471372e-06 0.00013048415 -5.6072099e-05 -4.9370643e-05 -389.38887 0 222000 -389.38887 -389.38887 2.450914e-07 6.6853338e-07 -9.0703376e-07 9.737746e-07 -389.38887 0 222100 -389.38887 -389.38887 3.9790305e-09 8.3386671e-09 -1.5675527e-07 1.603537e-07 -389.38887 0 222148 -389.38887 -389.38887 -3.4666384e-10 -1.9543886e-09 7.8645257e-10 1.2794454e-10 -389.38887 0 Loop time of 0.90181 on 1 procs for 815 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 = -389.388564266 -389.38886565 -389.38886565 Force two-norm initial, final = 0.191367 3.26375e-12 Force max component initial, final = 0.144735 2.35705e-12 Final line search alpha, max atom move = 1 2.35705e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77872 | 0.77872 | 0.77872 | 0.0 | 86.35 Neigh | 0.019269 | 0.019269 | 0.019269 | 0.0 | 2.14 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.76 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.09 Other | | 0.07792 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 222148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222148 -389.40234 -389.40234 -43.04624 -62.978752 34.732812 -100.89278 -389.40234 0 222200 -389.40247 -389.40247 -0.20054858 -2.7107496 -0.98097108 3.090075 -389.40247 0 222300 -389.40247 -389.40247 0.33076776 0.59654924 -0.085381354 0.4811354 -389.40247 0 222400 -389.40247 -389.40247 0.011101227 0.036164311 -0.0011850013 -0.0016756287 -389.40247 0 222500 -389.40247 -389.40247 -7.4980348e-05 -9.5414491e-05 -0.00024577603 0.00011624948 -389.40247 0 222600 -389.40247 -389.40247 -2.0793754e-09 2.0843434e-08 -1.049832e-08 -1.658324e-08 -389.40247 0 222700 -389.40247 -389.40247 -2.5804655e-09 6.0378852e-09 -1.1097845e-08 -2.6814366e-09 -389.40247 0 222734 -389.40247 -389.40247 -2.7041736e-09 1.0105577e-08 -7.628422e-09 -1.0589675e-08 -389.40247 0 Loop time of 0.647667 on 1 procs for 586 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 = -389.402341722 -389.40246954 -389.40246954 Force two-norm initial, final = 0.151879 2.01864e-11 Force max component initial, final = 0.121669 1.27709e-11 Final line search alpha, max atom move = 1 1.27709e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55874 | 0.55874 | 0.55874 | 0.0 | 86.27 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 2.08 Comm | 0.018184 | 0.018184 | 0.018184 | 0.0 | 2.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.10 Other | | 0.0565 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 222734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222734 -389.40311 -389.40311 -18.021641 -34.762621 43.085248 -62.387551 -389.40311 0 222800 -389.40313 -389.40313 -1.9674098 -1.5328416 -1.8779923 -2.4913956 -389.40313 0 222900 -389.40313 -389.40313 -0.39276431 -0.24159166 -0.65492957 -0.28177169 -389.40313 0 223000 -389.40313 -389.40313 -0.35767714 -0.66745439 -0.5654402 0.15986315 -389.40313 0 223100 -389.40313 -389.40313 0.10348781 0.046668714 0.026201497 0.2375932 -389.40313 0 223200 -389.40313 -389.40313 -0.049512459 -0.06188306 -0.057795703 -0.028858613 -389.40313 0 223252 -389.40313 -389.40313 0.005229092 0.006882808 0.0064142755 0.0023901924 -389.40313 0 Loop time of 0.555895 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 = -389.403107759 -389.40313175 -389.40313175 Force two-norm initial, final = 0.100884 1.72411e-05 Force max component initial, final = 0.0752291 8.29958e-06 Final line search alpha, max atom move = 1 8.29958e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48679 | 0.48679 | 0.48679 | 0.0 | 87.57 Neigh | 0.0053606 | 0.0053606 | 0.0053606 | 0.0 | 0.96 Comm | 0.014823 | 0.014823 | 0.014823 | 0.0 | 2.67 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.10 Other | | 0.04829 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 223252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223252 -389.38796 -389.38796 12.195325 -12.939948 56.387955 -6.8620316 -389.38796 0 223300 -389.38805 -389.38805 -0.17147799 -0.45381951 -0.22806465 0.16745018 -389.38805 0 223400 -389.38805 -389.38805 -0.048367671 0.097799719 -0.13750154 -0.1054012 -389.38805 0 223500 -389.38805 -389.38805 -0.052948153 -0.0032346592 -0.085008192 -0.070601608 -389.38805 0 223525 -389.38805 -389.38805 0.047812438 0.031985625 0.043379039 0.068072649 -389.38805 0 Loop time of 0.304924 on 1 procs for 273 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 = -389.38795604 -389.388054438 -389.388054438 Force two-norm initial, final = 0.0791527 0.000151579 Force max component initial, final = 0.0679925 8.20855e-05 Final line search alpha, max atom move = 1 8.20855e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26314 | 0.26314 | 0.26314 | 0.0 | 86.30 Neigh | 0.0064228 | 0.0064228 | 0.0064228 | 0.0 | 2.11 Comm | 0.0085351 | 0.0085351 | 0.0085351 | 0.0 | 2.80 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.09 Other | | 0.02649 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 223525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223525 -389.35553 -389.35553 47.865362 4.5609544 73.71754 65.317592 -389.35553 0 223600 -389.356 -389.356 0.24376597 2.1931262 -0.71816875 -0.74365952 -389.356 0 223700 -389.356 -389.356 0.010556038 0.16233917 -0.073271675 -0.057399381 -389.356 0 223800 -389.356 -389.356 -0.0020974709 -0.0020571693 -0.0022906501 -0.0019445933 -389.356 0 223900 -389.356 -389.356 3.4342722e-06 3.5206344e-06 3.3794362e-06 3.4027459e-06 -389.356 0 223923 -389.356 -389.356 3.9114106e-05 4.3396181e-05 3.6710071e-05 3.7236066e-05 -389.356 0 Loop time of 0.458188 on 1 procs for 398 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355534766 -389.355999999 -389.355999999 Force two-norm initial, final = 0.139487 8.23715e-08 Force max component initial, final = 0.0888908 5.23376e-08 Final line search alpha, max atom move = 1 5.23376e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39659 | 0.39659 | 0.39659 | 0.0 | 86.56 Neigh | 0.0077767 | 0.0077767 | 0.0077767 | 0.0 | 1.70 Comm | 0.012551 | 0.012551 | 0.012551 | 0.0 | 2.74 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.10 Other | | 0.04074 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 223923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223923 -389.30655 -389.30655 92.317371 28.843646 93.31987 154.7886 -389.30655 0 224000 -389.3078 -389.3078 1.2484587 -1.4887371 3.0609607 2.1731526 -389.3078 0 224100 -389.30781 -389.30781 1.043625 2.2987244 1.1655808 -0.33343034 -389.30781 0 224200 -389.30781 -389.30781 0.99625634 2.5135373 -1.3371617 1.8123934 -389.30781 0 224300 -389.30781 -389.30781 1.214172 2.8435477 1.2512219 -0.45225362 -389.30781 0 224400 -389.30781 -389.30781 0.49167701 0.97222675 0.90813238 -0.40532811 -389.30781 0 224500 -389.30781 -389.30781 0.09672834 0.18077943 0.057335948 0.052069645 -389.30781 0 224600 -389.30781 -389.30781 0.35791896 -0.046347827 0.55747 0.5626347 -389.30781 0 224700 -389.30781 -389.30781 -0.0055680346 -0.038292455 -0.017461217 0.039049569 -389.30781 0 224800 -389.30781 -389.30781 -2.2989971e-05 -0.00034376926 -0.00051276782 0.00078756716 -389.30781 0 224900 -389.30781 -389.30781 -8.4177218e-07 -4.6986667e-06 6.1577547e-07 1.5575747e-06 -389.30781 0 224987 -389.30781 -389.30781 -2.4446458e-08 2.8083497e-08 3.5484106e-08 -1.3690698e-07 -389.30781 0 Loop time of 1.18712 on 1 procs for 1064 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 = -389.306552702 -389.307810432 -389.307810432 Force two-norm initial, final = 0.2474 1.78398e-10 Force max component initial, final = 0.186667 1.65104e-10 Final line search alpha, max atom move = 1 1.65104e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 86.72 Neigh | 0.021284 | 0.021284 | 0.021284 | 0.0 | 1.79 Comm | 0.03241 | 0.03241 | 0.03241 | 0.0 | 2.73 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.09 Other | | 0.1027 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 224987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224987 -389.24422 -389.24422 146.42886 69.239001 113.0553 256.99226 -389.24422 0 225000 -389.24632 -389.24632 30.382203 62.916196 26.166954 2.0634577 -389.24632 0 225100 -389.24681 -389.24681 1.7943309 3.8328691 0.79976174 0.75036173 -389.24681 0 225200 -389.24682 -389.24682 1.6803746 2.5409701 0.070400454 2.4297533 -389.24682 0 225300 -389.24682 -389.24682 1.3549481 1.2923995 2.5543388 0.21810586 -389.24682 0 225400 -389.24682 -389.24682 0.10354984 0.11593379 0.089775841 0.10493989 -389.24682 0 225500 -389.24682 -389.24682 0.0014210515 0.0021417213 0.0011401645 0.00098126879 -389.24682 0 225600 -389.24682 -389.24682 1.9311165e-05 2.0211656e-05 -8.3509313e-07 3.8556932e-05 -389.24682 0 225700 -389.24682 -389.24682 -4.3621752e-06 -2.4179777e-06 -9.5205239e-06 -1.148024e-06 -389.24682 0 225800 -389.24682 -389.24682 -3.090278e-09 2.6724821e-09 -1.4555789e-08 2.6124726e-09 -389.24682 0 225822 -389.24682 -389.24682 2.0826028e-08 2.9423699e-08 -1.264738e-08 4.5701765e-08 -389.24682 0 Loop time of 0.958503 on 1 procs for 835 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 = -389.244224688 -389.246821328 -389.246821328 Force two-norm initial, final = 0.379881 6.90171e-11 Force max component initial, final = 0.309979 5.51241e-11 Final line search alpha, max atom move = 1 5.51241e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82216 | 0.82216 | 0.82216 | 0.0 | 85.78 Neigh | 0.024557 | 0.024557 | 0.024557 | 0.0 | 2.56 Comm | 0.026925 | 0.026925 | 0.026925 | 0.0 | 2.81 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.10 Other | | 0.08369 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19496 ave 19496 max 19496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19496 Ave neighs/atom = 168.069 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 : 225822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225822 -389.17456 -389.17456 205.2106 122.73179 129.8851 363.0149 -389.17456 0 225900 -389.17893 -389.17893 4.6943138 10.68041 0.28408944 3.1184419 -389.17893 0 226000 -389.17906 -389.17906 2.9443861 2.7891842 2.8142047 3.2297694 -389.17906 0 226100 -389.17906 -389.17906 -0.15508186 -0.21728863 -0.07876006 -0.16919688 -389.17906 0 226200 -389.17906 -389.17906 -2.3950966e-05 -0.00015374771 -0.00015058185 0.00023247667 -389.17906 0 226300 -389.17906 -389.17906 -5.6809743e-08 -2.3681263e-07 1.9384352e-08 4.699905e-08 -389.17906 0 226400 -389.17906 -389.17906 7.3744634e-09 6.4113087e-10 1.1406094e-08 1.0076165e-08 -389.17906 0 226460 -389.17906 -389.17906 3.1556789e-09 1.4195434e-08 7.2067114e-09 -1.1935109e-08 -389.17906 0 Loop time of 0.718974 on 1 procs for 638 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 = -389.17455996 -389.17905848 -389.17905848 Force two-norm initial, final = 0.522253 2.43631e-11 Force max component initial, final = 0.438001 1.71382e-11 Final line search alpha, max atom move = 1 1.71382e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59727 | 0.59727 | 0.59727 | 0.0 | 83.07 Neigh | 0.040933 | 0.040933 | 0.040933 | 0.0 | 5.69 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 2.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.09 Other | | 0.05912 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 76 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 : 226460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226460 -389.10593 -389.10593 262.34549 184.69498 140.51703 461.82446 -389.10593 0 226500 -389.11219 -389.11219 -26.825482 -35.036283 -54.774291 9.3341284 -389.11219 0 226600 -389.11268 -389.11268 17.671461 12.742486 20.950177 19.321718 -389.11268 0 226700 -389.11269 -389.11269 -0.72409483 -0.83165294 -0.70477596 -0.63585559 -389.11269 0 226800 -389.11269 -389.11269 0.084978697 0.0422205 0.12824805 0.084467542 -389.11269 0 226900 -389.11269 -389.11269 -0.0017397606 -0.00075868327 -0.0018231288 -0.0026374698 -389.11269 0 227000 -389.11269 -389.11269 -0.0028649249 -0.0032754302 -0.0027933168 -0.0025260276 -389.11269 0 227100 -389.11269 -389.11269 1.3356072e-06 -6.9585577e-06 -1.2525023e-06 1.2217882e-05 -389.11269 0 227198 -389.11269 -389.11269 1.7231066e-07 -8.8227425e-08 3.7643398e-07 2.2872543e-07 -389.11269 0 Loop time of 0.86506 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105927877 -389.112693061 -389.112693061 Force two-norm initial, final = 0.659061 8.98501e-10 Force max component initial, final = 0.557484 4.54661e-10 Final line search alpha, max atom move = 1 4.54661e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71683 | 0.71683 | 0.71683 | 0.0 | 82.86 Neigh | 0.050029 | 0.050029 | 0.050029 | 0.0 | 5.78 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 2.89 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.07212 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 103 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 : 227198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227198 -389.04765 -389.04765 309.92106 247.95981 141.92143 539.88194 -389.04765 0 227200 -389.04792 -389.04792 -17.562668 20.035383 70.555461 -143.27885 -389.04792 0 227300 -389.05641 -389.05641 18.961403 38.877168 7.7561648 10.250877 -389.05641 0 227400 -389.05648 -389.05648 1.2793101 0.96994808 1.940481 0.92750106 -389.05648 0 227500 -389.05648 -389.05648 0.35711179 -0.21060529 0.65501571 0.62692496 -389.05648 0 227600 -389.05648 -389.05648 -0.40725214 -0.26702902 -0.28198374 -0.67274367 -389.05648 0 227700 -389.05648 -389.05648 -0.06090107 -0.32050689 0.047680248 0.090123432 -389.05648 0 227800 -389.05648 -389.05648 0.061897413 0.17271061 -0.044981504 0.057963134 -389.05648 0 227900 -389.05648 -389.05648 0.12455684 0.12553367 0.079810321 0.16832653 -389.05648 0 227977 -389.05648 -389.05648 -0.0020916564 -0.0070935618 -0.0024580606 0.0032766532 -389.05648 0 Loop time of 0.869162 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 = -389.047648177 -389.056484661 -389.056484661 Force two-norm initial, final = 0.771747 2.01602e-05 Force max component initial, final = 0.652127 8.57533e-06 Final line search alpha, max atom move = 1 8.57533e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73165 | 0.73165 | 0.73165 | 0.0 | 84.18 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 4.52 Comm | 0.024469 | 0.024469 | 0.024469 | 0.0 | 2.82 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.10 Other | | 0.07278 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 77 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 : 227977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227977 -389.0074 -389.0074 338.64992 301.36873 132.43335 582.14769 -389.0074 0 228000 -389.01603 -389.01603 -50.472103 -5.3187769 -113.08839 -33.009138 -389.01603 0 228100 -389.01718 -389.01718 4.2260875 3.0436779 3.9310622 5.7035224 -389.01718 0 228200 -389.01719 -389.01719 0.033777735 0.19655789 0.35305517 -0.44827986 -389.01719 0 228300 -389.01719 -389.01719 0.26201285 0.20036763 0.40775367 0.17791726 -389.01719 0 228400 -389.01719 -389.01719 0.16239967 0.15758257 0.16623488 0.16338156 -389.01719 0 228500 -389.01719 -389.01719 0.0039156899 -0.001392568 0.004634878 0.0085047597 -389.01719 0 228551 -389.01719 -389.01719 0.020108563 0.018346575 0.026137133 0.01584198 -389.01719 0 Loop time of 0.637355 on 1 procs for 574 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007396141 -389.017191916 -389.017191916 Force two-norm initial, final = 0.83884 5.472e-05 Force max component initial, final = 0.703739 3.16271e-05 Final line search alpha, max atom move = 1 3.16271e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53686 | 0.53686 | 0.53686 | 0.0 | 84.23 Neigh | 0.028468 | 0.028468 | 0.028468 | 0.0 | 4.47 Comm | 0.018035 | 0.018035 | 0.018035 | 0.0 | 2.83 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.09 Other | | 0.05326 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 61 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 : 228551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228551 -388.98803 -388.98803 341.06782 332.78828 113.27196 577.14322 -388.98803 0 228600 -388.99655 -388.99655 2.5162506 2.3574109 4.8296154 0.36172551 -388.99655 0 228700 -388.99697 -388.99697 -3.1691592 5.360512 -12.644773 -2.2232164 -388.99697 0 228800 -388.99699 -388.99699 0.90338341 -0.076596823 1.3279931 1.4587539 -388.99699 0 228900 -388.99699 -388.99699 0.73552071 0.69398986 -0.14168451 1.6542568 -388.99699 0 229000 -388.99699 -388.99699 0.062293151 0.068078783 0.041452706 0.077347963 -388.99699 0 229100 -388.99699 -388.99699 0.42504208 0.63751751 0.26203936 0.37556938 -388.99699 0 229200 -388.99699 -388.99699 0.038705958 0.037037259 0.049137055 0.02994356 -388.99699 0 229300 -388.99699 -388.99699 -0.077984294 -0.11080208 -0.072704497 -0.050446302 -388.99699 0 229400 -388.99699 -388.99699 -0.00010034269 -0.00035651716 0.00094047826 -0.00088498917 -388.99699 0 229500 -388.99699 -388.99699 -2.8796468e-06 -6.4038228e-07 -3.2857075e-06 -4.7128507e-06 -388.99699 0 229600 -388.99699 -388.99699 -3.2073744e-07 5.577197e-07 1.8539429e-07 -1.7053263e-06 -388.99699 0 229648 -388.99699 -388.99699 -9.8629272e-08 -1.22866e-07 -7.3328321e-08 -9.9693498e-08 -388.99699 0 Loop time of 1.21373 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988033464 -388.99698734 -388.99698734 Force two-norm initial, final = 0.842715 2.34128e-10 Force max component initial, final = 0.698305 1.48763e-10 Final line search alpha, max atom move = 1 1.48763e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0255 | 1.0255 | 1.0255 | 0.0 | 84.49 Neigh | 0.049703 | 0.049703 | 0.049703 | 0.0 | 4.10 Comm | 0.035017 | 0.035017 | 0.035017 | 0.0 | 2.89 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.10 Other | | 0.1021 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 100 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 : 229648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229648 -388.98627 -388.98627 315.31827 333.34739 88.26177 524.34564 -388.98627 0 229700 -388.99238 -388.99238 -18.998457 20.950532 -24.956283 -52.989621 -388.99238 0 229800 -388.99294 -388.99294 -1.6893649 -1.7240381 -1.0326281 -2.3114286 -388.99294 0 229900 -388.99295 -388.99295 -1.6256369 -3.64286 0.011902723 -1.2459534 -388.99295 0 230000 -388.99295 -388.99295 -0.2732411 1.0308858 0.39957951 -2.2501886 -388.99295 0 230100 -388.99295 -388.99295 0.013090087 0.0057340029 0.013500633 0.020035624 -388.99295 0 230200 -388.99295 -388.99295 -0.00053929817 -0.00065027852 -0.00050715432 -0.00046046169 -388.99295 0 230300 -388.99295 -388.99295 5.5324404e-08 1.0963799e-05 -8.3336872e-06 -2.4641383e-06 -388.99295 0 230375 -388.99295 -388.99295 9.4116614e-07 5.7259425e-08 1.8270838e-06 9.391552e-07 -388.99295 0 Loop time of 0.841072 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986268443 -388.992947379 -388.992947379 Force two-norm initial, final = 0.779107 2.52954e-09 Force max component initial, final = 0.634972 2.21468e-09 Final line search alpha, max atom move = 1 2.21468e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7003 | 0.7003 | 0.7003 | 0.0 | 83.26 Neigh | 0.043513 | 0.043513 | 0.043513 | 0.0 | 5.17 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 2.95 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.07151 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 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 : 230375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230375 -388.99508 -388.99508 266.5619 302.48386 61.899896 435.30196 -388.99508 0 230400 -388.9985 -388.9985 -11.737694 -8.7107765 -2.9260768 -23.576229 -388.9985 0 230500 -388.99918 -388.99918 -0.24614846 5.6970969 -2.2299154 -4.2056269 -388.99918 0 230600 -388.99919 -388.99919 -1.111421 -1.0686376 -1.119013 -1.1466125 -388.99919 0 230700 -388.99919 -388.99919 -0.082605552 0.050597601 -0.29143548 -0.0069787812 -388.99919 0 230800 -388.99919 -388.99919 -0.56971427 -0.68383758 -0.455465 -0.56984021 -388.99919 0 230900 -388.99919 -388.99919 -0.00029330808 -0.00026563653 -0.00031787592 -0.0002964118 -388.99919 0 231000 -388.99919 -388.99919 -5.8989667e-05 -4.2717408e-05 -8.7621036e-05 -4.6630556e-05 -388.99919 0 231100 -388.99919 -388.99919 -5.2110465e-06 -5.4304943e-06 -5.0756785e-06 -5.1269666e-06 -388.99919 0 231200 -388.99919 -388.99919 -9.0659312e-10 -2.2815547e-09 -1.1889646e-09 7.5073989e-10 -388.99919 0 231217 -388.99919 -388.99919 8.462001e-09 4.3354874e-08 -9.5198016e-09 -8.449069e-09 -388.99919 0 Loop time of 0.963997 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 = -388.995083412 -388.999192613 -388.999192613 Force two-norm initial, final = 0.660372 5.57713e-11 Force max component initial, final = 0.527534 5.25599e-11 Final line search alpha, max atom move = 1 5.25599e-11 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8129 | 0.8129 | 0.8129 | 0.0 | 84.33 Neigh | 0.040259 | 0.040259 | 0.040259 | 0.0 | 4.18 Comm | 0.027703 | 0.027703 | 0.027703 | 0.0 | 2.87 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.10 Other | | 0.08197 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 87 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 : 231217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231217 -389.00747 -389.00747 202.62615 246.19626 36.830373 324.85183 -389.00747 0 231300 -389.00948 -389.00948 -17.643173 -11.073602 -26.159334 -15.696584 -389.00948 0 231400 -389.00955 -389.00955 -1.2437354 -4.3592199 0.98368302 -0.35566925 -389.00955 0 231500 -389.00955 -389.00955 -0.41303853 -0.45282048 -0.41004101 -0.37625409 -389.00955 0 231600 -389.00955 -389.00955 0.0049093748 0.091760499 0.015407983 -0.092440358 -389.00955 0 231700 -389.00955 -389.00955 8.147978e-05 0.000110305 2.6360746e-05 0.00010777359 -389.00955 0 231800 -389.00955 -389.00955 2.603808e-07 6.2074918e-07 -3.7270077e-07 5.3309398e-07 -389.00955 0 231878 -389.00955 -389.00955 4.1413002e-08 3.8806478e-08 4.9832326e-08 3.5600203e-08 -389.00955 0 Loop time of 0.724965 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 = -389.007472311 -389.00954627 -389.00954627 Force two-norm initial, final = 0.505273 8.91099e-11 Force max component initial, final = 0.393908 6.046e-11 Final line search alpha, max atom move = 1 6.046e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61621 | 0.61621 | 0.61621 | 0.0 | 85.00 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 3.64 Comm | 0.020378 | 0.020378 | 0.020378 | 0.0 | 2.81 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.09 Other | | 0.0612 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 231878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231878 -389.0183 -389.0183 132.38297 174.2955 14.150813 208.70259 -389.0183 0 231900 -389.01894 -389.01894 9.8598813 8.8489481 9.6815158 11.04918 -389.01894 0 232000 -389.01909 -389.01909 -11.493198 -15.313356 -6.3929963 -12.773243 -389.01909 0 232100 -389.0191 -389.0191 0.47271618 1.4590439 0.14667526 -0.18757058 -389.0191 0 232200 -389.0191 -389.0191 0.11779753 0.099563283 0.27595071 -0.022121391 -389.0191 0 232300 -389.0191 -389.0191 -0.013384911 -0.036511199 0.039720382 -0.043363916 -389.0191 0 232321 -389.0191 -389.0191 -0.015332486 -0.036764905 -0.024817721 0.015585169 -389.0191 0 Loop time of 0.495815 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018298196 -389.019095439 -389.019095439 Force two-norm initial, final = 0.335522 6.77336e-05 Force max component initial, final = 0.253169 4.46029e-05 Final line search alpha, max atom move = 1 4.46029e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41023 | 0.41023 | 0.41023 | 0.0 | 82.74 Neigh | 0.029841 | 0.029841 | 0.029841 | 0.0 | 6.02 Comm | 0.01441 | 0.01441 | 0.01441 | 0.0 | 2.91 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.10 Other | | 0.04076 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 232321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232321 -389.02449 -389.02449 60.426548 94.319581 -6.2273483 93.187411 -389.02449 0 232400 -389.02464 -389.02464 -0.28777788 1.5672623 2.1156375 -4.5462335 -389.02464 0 232500 -389.02464 -389.02464 -0.58610288 -0.55129685 -1.4424074 0.23539563 -389.02464 0 232600 -389.02464 -389.02464 0.16712483 -0.088787362 0.54019593 0.049965921 -389.02464 0 232700 -389.02464 -389.02464 -0.044831659 -0.023239289 0.053634683 -0.16489037 -389.02464 0 232800 -389.02464 -389.02464 0.10082283 0.099792074 0.1284207 0.074255722 -389.02464 0 232900 -389.02464 -389.02464 -0.011026124 0.027929883 -0.02774054 -0.033267713 -389.02464 0 233000 -389.02464 -389.02464 -0.0041077322 -0.012890097 -0.0099609974 0.010527898 -389.02464 0 233035 -389.02464 -389.02464 1.0887873e-05 -0.00013915023 -0.00019382144 0.00036563529 -389.02464 0 Loop time of 0.775957 on 1 procs for 714 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024488436 -389.024642416 -389.024642416 Force two-norm initial, final = 0.163092 2.01267e-06 Force max component initial, final = 0.114444 5.30799e-07 Final line search alpha, max atom move = 1 5.30799e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67259 | 0.67259 | 0.67259 | 0.0 | 86.68 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 1.69 Comm | 0.021352 | 0.021352 | 0.021352 | 0.0 | 2.75 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.06794 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 233035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233035 -389.02465 -389.02465 -9.8520753 13.00806 -24.850808 -17.713478 -389.02465 0 233100 -389.02465 -389.02465 -0.032954341 -0.066947194 -0.039450118 0.0075342876 -389.02465 0 233200 -389.02465 -389.02465 0.29620355 0.13965308 0.24301835 0.50593922 -389.02465 0 233300 -389.02465 -389.02465 -0.00011023413 -0.0052715045 0.011892879 -0.0069520765 -389.02465 0 233400 -389.02465 -389.02465 7.9678549e-05 -0.00033368798 -0.00050960845 0.0010823321 -389.02465 0 233500 -389.02465 -389.02465 0.00031507091 0.00070901233 0.00010591964 0.00013028077 -389.02465 0 233600 -389.02465 -389.02465 -1.5812274e-07 1.0384031e-06 -1.4755597e-06 -3.7211621e-08 -389.02465 0 233683 -389.02465 -389.02465 1.0470847e-07 9.9662715e-08 8.4143243e-08 1.3031946e-07 -389.02465 0 Loop time of 0.707088 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 = -389.024645143 -389.024652374 -389.024652374 Force two-norm initial, final = 0.0406463 2.26264e-10 Force max component initial, final = 0.0301562 1.58142e-10 Final line search alpha, max atom move = 1 1.58142e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6219 | 0.6219 | 0.6219 | 0.0 | 87.95 Neigh | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.24 Comm | 0.019308 | 0.019308 | 0.019308 | 0.0 | 2.73 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06336 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19424 ave 19424 max 19424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19424 Ave neighs/atom = 167.448 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 : 233683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233683 -389.0189 -389.0189 -78.545044 -67.661819 -43.126366 -124.84695 -389.0189 0 233700 -389.01912 -389.01912 0.11360775 -1.1094654 1.3070315 0.14325717 -389.01912 0 233800 -389.01918 -389.01918 -24.345745 -19.320111 -32.339181 -21.377943 -389.01918 0 233900 -389.01919 -389.01919 -0.14364286 0.09774557 -0.1619826 -0.36669156 -389.01919 0 234000 -389.01919 -389.01919 -0.08724699 -0.23733115 0.028193349 -0.052603172 -389.01919 0 234100 -389.01919 -389.01919 0.0041625358 0.04702894 -0.026608077 -0.0079332559 -389.01919 0 234200 -389.01919 -389.01919 0.00090299393 0.0026614948 -0.00061832796 0.0006658149 -389.01919 0 234300 -389.01919 -389.01919 0.0001460644 3.4263103e-05 0.000401978 1.9521067e-06 -389.01919 0 234400 -389.01919 -389.01919 9.7154061e-06 9.5239063e-06 1.0053844e-05 9.568468e-06 -389.01919 0 234500 -389.01919 -389.01919 -5.5024063e-11 2.3484277e-08 -3.7859247e-08 1.4209898e-08 -389.01919 0 234521 -389.01919 -389.01919 3.5030889e-11 -1.1256228e-09 -1.4192172e-08 1.5422887e-08 -389.01919 0 Loop time of 0.925752 on 1 procs for 838 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 = -389.018898645 -389.019191832 -389.019191832 Force two-norm initial, final = 0.183658 2.67427e-11 Force max component initial, final = 0.151498 1.8715e-11 Final line search alpha, max atom move = 1 1.8715e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7898 | 0.7898 | 0.7898 | 0.0 | 85.31 Neigh | 0.028513 | 0.028513 | 0.028513 | 0.0 | 3.08 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 2.84 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.09 Other | | 0.0801 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 58 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 : 234521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234521 -389.00886 -389.00886 -146.09964 -145.88029 -62.002007 -230.41662 -389.00886 0 234600 -389.00989 -389.00989 -50.268244 -67.218329 -69.474316 -14.112086 -389.00989 0 234700 -389.00991 -389.00991 -0.52710491 0.39430657 -1.764446 -0.21117534 -389.00991 0 234800 -389.00991 -389.00991 -0.17818101 -0.072393236 -0.49894181 0.036792006 -389.00991 0 234900 -389.00991 -389.00991 -0.099605824 0.092924138 -0.53156695 0.13982534 -389.00991 0 235000 -389.00991 -389.00991 -0.23552413 -0.34916993 -0.26131982 -0.096082657 -389.00991 0 235100 -389.00991 -389.00991 -0.091812895 -0.18832379 -0.073914797 -0.013200102 -389.00991 0 235200 -389.00991 -389.00991 -0.039778788 -0.043297921 0.078794908 -0.15483335 -389.00991 0 235300 -389.00991 -389.00991 0.024794067 0.041506542 0.014165579 0.018710082 -389.00991 0 235400 -389.00991 -389.00991 0.00013856104 0.0001041407 0.00024713173 6.4410677e-05 -389.00991 0 235500 -389.00991 -389.00991 0.00038693832 0.00043024578 0.00036012894 0.00037044022 -389.00991 0 235600 -389.00991 -389.00991 9.4534012e-08 2.3488679e-06 -2.3194571e-06 2.5419121e-07 -389.00991 0 235621 -389.00991 -389.00991 -3.0450841e-06 -1.3643136e-06 -4.7775269e-06 -2.9934118e-06 -389.00991 0 Loop time of 1.21057 on 1 procs for 1100 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 = -389.008858608 -389.009911964 -389.009911964 Force two-norm initial, final = 0.345836 8.2869e-09 Force max component initial, final = 0.279562 5.79456e-09 Final line search alpha, max atom move = 1 5.79456e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 85.68 Neigh | 0.032277 | 0.032277 | 0.032277 | 0.0 | 2.67 Comm | 0.034189 | 0.034189 | 0.034189 | 0.0 | 2.82 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.10 Other | | 0.1055 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 235621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235621 -388.99778 -388.99778 -212.00022 -217.44876 -81.771232 -336.78067 -388.99778 0 235700 -389.00016 -389.00016 -5.3450494 0.44474674 -22.714912 6.2350168 -389.00016 0 235800 -389.0002 -389.0002 0.13590792 -0.049352988 -0.76415904 1.2212358 -389.0002 0 235900 -389.0002 -389.0002 0.17939868 0.069173861 0.24805417 0.22096802 -389.0002 0 236000 -389.0002 -389.0002 -0.13126956 -0.15711092 -0.038824621 -0.19787314 -389.0002 0 236100 -389.0002 -389.0002 -0.081084059 -0.068496531 -0.095386924 -0.079368722 -389.0002 0 236200 -389.0002 -389.0002 0.00010867951 7.8169125e-05 0.00011005604 0.00013781335 -389.0002 0 236300 -389.0002 -389.0002 -1.6132522e-06 -7.2841013e-06 9.5593404e-06 -7.1149958e-06 -389.0002 0 236400 -389.0002 -389.0002 4.2298222e-08 3.7828843e-08 2.2924927e-08 6.6140897e-08 -389.0002 0 236439 -389.0002 -389.0002 -5.689562e-08 -5.6490514e-08 -7.6938703e-08 -3.7257643e-08 -389.0002 0 Loop time of 0.908252 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 = -388.997776398 -389.000204171 -389.000204171 Force two-norm initial, final = 0.505995 1.24372e-10 Force max component initial, final = 0.408496 9.32723e-11 Final line search alpha, max atom move = 1 9.32723e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77124 | 0.77124 | 0.77124 | 0.0 | 84.91 Neigh | 0.030483 | 0.030483 | 0.030483 | 0.0 | 3.36 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 2.89 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.03 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.10 Other | | 0.07913 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 236439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236439 -388.99079 -388.99079 -276.12027 -279.1315 -103.42071 -445.80859 -388.99079 0 236500 -388.99517 -388.99517 -10.830351 38.354406 -30.575072 -40.270385 -388.99517 0 236600 -388.99541 -388.99541 0.14837659 0.62541678 0.55088043 -0.73116745 -388.99541 0 236700 -388.99541 -388.99541 -0.18223235 -0.51610997 0.028533953 -0.059121027 -388.99541 0 236800 -388.99541 -388.99541 0.00038928917 0.0016813008 0.000245722 -0.00075915531 -388.99541 0 236900 -388.99541 -388.99541 -1.4601232e-05 0.00033028546 -0.00010762199 -0.00026646716 -388.99541 0 237000 -388.99541 -388.99541 -2.4918843e-07 -1.037325e-06 1.0582722e-06 -7.6851243e-07 -388.99541 0 237100 -388.99541 -388.99541 -2.1187747e-08 -2.6732974e-08 -7.4240553e-09 -2.940621e-08 -388.99541 0 237155 -388.99541 -388.99541 9.2947111e-09 1.0662052e-08 7.5646507e-09 9.6574307e-09 -388.99541 0 Loop time of 0.80716 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 = energy tolerance Energy initial, next-to-last, final = -388.990792734 -388.995412228 -388.995412228 Force two-norm initial, final = 0.663334 2.63292e-11 Force max component initial, final = 0.540501 1.29203e-11 Final line search alpha, max atom move = 1 1.29203e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67393 | 0.67393 | 0.67393 | 0.0 | 83.49 Neigh | 0.039756 | 0.039756 | 0.039756 | 0.0 | 4.93 Comm | 0.023523 | 0.023523 | 0.023523 | 0.0 | 2.91 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.10 Other | | 0.06899 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 81 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 : 237155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237155 -388.99503 -388.99503 -336.39662 -326.16437 -127.33951 -555.68596 -388.99503 0 237200 -389.00195 -389.00195 5.7474946 11.104359 -2.8227035 8.9608277 -389.00195 0 237300 -389.00269 -389.00269 -1.6409347 -0.54632963 -2.7262086 -1.6502657 -389.00269 0 237400 -389.00269 -389.00269 -0.95511729 -0.69499962 -1.490137 -0.68021528 -389.00269 0 237500 -389.0027 -389.0027 -0.0067665333 0.081410241 -0.08610347 -0.015606371 -389.0027 0 237600 -389.0027 -389.0027 -0.0086002035 -0.010075911 -0.0073536963 -0.0083710029 -389.0027 0 237700 -389.0027 -389.0027 -2.5308311e-06 1.4287759e-05 -1.7468604e-07 -2.1705566e-05 -389.0027 0 237800 -389.0027 -389.0027 -1.8040258e-06 5.0410397e-06 -4.5673042e-06 -5.885813e-06 -389.0027 0 237900 -389.0027 -389.0027 7.6837318e-08 7.3824257e-08 8.1789621e-08 7.4898075e-08 -389.0027 0 237991 -389.0027 -389.0027 2.3976858e-10 3.0136418e-10 1.5901874e-09 -1.1722458e-09 -389.0027 0 Loop time of 0.930745 on 1 procs for 836 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 = -388.995030269 -389.002695629 -389.002695629 Force two-norm initial, final = 0.8134 6.25916e-12 Force max component initial, final = 0.67329 1.92485e-12 Final line search alpha, max atom move = 1 1.92485e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78709 | 0.78709 | 0.78709 | 0.0 | 84.57 Neigh | 0.036348 | 0.036348 | 0.036348 | 0.0 | 3.91 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.87 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.09 Other | | 0.07951 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 237991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237991 -389.01868 -389.01868 -384.2415 -349.68286 -150.32624 -652.71542 -389.01868 0 238000 -389.02428 -389.02428 -96.616912 -290.24671 -158.31404 158.71002 -389.02428 0 238100 -389.02935 -389.02935 -18.256734 -47.666415 -2.1994365 -4.9043496 -389.02935 0 238200 -389.02945 -389.02945 -3.2124005 -0.049472322 -6.2716586 -3.3160706 -389.02945 0 238300 -389.02946 -389.02946 -5.0560958 -3.2873413 -6.9830694 -4.8978767 -389.02946 0 238400 -389.02948 -389.02948 -3.5422851 -6.1916373 1.5839836 -6.0192016 -389.02948 0 238500 -389.02948 -389.02948 -0.29444681 -0.60790741 0.41297567 -0.68840871 -389.02948 0 238600 -389.02948 -389.02948 -0.15488968 -0.22520869 -0.12047138 -0.11898897 -389.02948 0 238700 -389.02948 -389.02948 0.0097926145 -0.040927175 0.008894526 0.061410493 -389.02948 0 238800 -389.02948 -389.02948 0.020261728 0.024563856 0.009838347 0.026382979 -389.02948 0 238900 -389.02948 -389.02948 0.00013310692 -0.00050889077 0.00038383785 0.00052437369 -389.02948 0 238977 -389.02948 -389.02948 -6.5047178e-06 -1.4325034e-05 3.2503032e-05 -3.7692151e-05 -389.02948 0 Loop time of 1.11478 on 1 procs for 986 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 = -389.018680398 -389.029480203 -389.029480203 Force two-norm initial, final = 0.936774 1.14713e-07 Force max component initial, final = 0.790192 4.56325e-08 Final line search alpha, max atom move = 1 4.56325e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93056 | 0.93056 | 0.93056 | 0.0 | 83.47 Neigh | 0.056493 | 0.056493 | 0.056493 | 0.0 | 5.07 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 2.88 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.10 Other | | 0.09431 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 108 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 : 238977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238977 -389.06747 -389.06747 -407.77184 -340.45178 -166.79281 -716.07094 -389.06747 0 239000 -389.07698 -389.07698 73.419561 62.720296 2.1201313 155.41826 -389.07698 0 239100 -389.07965 -389.07965 -11.461145 -20.623609 -2.3829971 -11.376829 -389.07965 0 239200 -389.07993 -389.07993 -0.1638139 -2.5785076 2.5386809 -0.451615 -389.07993 0 239300 -389.07993 -389.07993 -0.92407978 -1.2255913 -0.99985108 -0.54679693 -389.07993 0 239400 -389.07993 -389.07993 -0.0035893802 -0.0042161281 0.00079761441 -0.0073496268 -389.07993 0 239500 -389.07993 -389.07993 -1.9731127e-05 -2.8135503e-05 -2.8847593e-06 -2.8173118e-05 -389.07993 0 239600 -389.07993 -389.07993 -1.6431877e-07 -2.1109638e-07 -5.3605766e-08 -2.2825417e-07 -389.07993 0 239700 -389.07993 -389.07993 -1.1530224e-08 7.8534174e-09 -1.3797714e-08 -2.8646376e-08 -389.07993 0 239761 -389.07993 -389.07993 5.8007412e-09 -1.0282623e-09 8.513535e-09 9.9169511e-09 -389.07993 0 Loop time of 0.901176 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06747235 -389.079933915 -389.079933915 Force two-norm initial, final = 1.00583 1.70005e-11 Force max component initial, final = 0.866028 1.19947e-11 Final line search alpha, max atom move = 1 1.19947e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75951 | 0.75951 | 0.75951 | 0.0 | 84.28 Neigh | 0.036856 | 0.036856 | 0.036856 | 0.0 | 4.09 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 2.87 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.10 Other | | 0.07786 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 239761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239761 -389.14017 -389.14017 -399.55193 -298.09869 -171.38136 -729.17576 -389.14017 0 239800 -389.15013 -389.15013 80.653669 143.96495 50.062477 47.933574 -389.15013 0 239900 -389.15189 -389.15189 8.0221896 6.6246774 8.3999239 9.0419674 -389.15189 0 240000 -389.1519 -389.1519 0.25860103 0.1012002 -1.1386814 1.8132843 -389.1519 0 240100 -389.1519 -389.1519 0.053530442 -0.15584396 0.49003668 -0.17360139 -389.1519 0 240200 -389.1519 -389.1519 0.16594907 0.048164239 0.24037373 0.20930925 -389.1519 0 240300 -389.1519 -389.1519 -0.001390848 -0.0015443613 -0.0012719737 -0.001356209 -389.1519 0 240313 -389.1519 -389.1519 0.00029514416 -0.00067028254 0.0013195813 0.00023613375 -389.1519 0 Loop time of 0.638328 on 1 procs for 552 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 = -389.140171767 -389.151904077 -389.151904077 Force two-norm initial, final = 1.00197 2.2059e-06 Force max component initial, final = 0.880963 1.59268e-06 Final line search alpha, max atom move = 1 1.59268e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52512 | 0.52512 | 0.52512 | 0.0 | 82.26 Neigh | 0.039531 | 0.039531 | 0.039531 | 0.0 | 6.19 Comm | 0.019254 | 0.019254 | 0.019254 | 0.0 | 3.02 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05371 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 78 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 : 240313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240313 -389.22807 -389.22807 -363.35259 -236.3345 -162.3906 -691.33267 -389.22807 0 240400 -389.23698 -389.23698 -21.515725 14.020323 -29.961875 -48.605624 -389.23698 0 240500 -389.23738 -389.23738 -0.99987692 0.094682774 -2.9675759 -0.12673765 -389.23738 0 240600 -389.23738 -389.23738 -1.2601384 -1.4906336 0.49139521 -2.7811768 -389.23738 0 240700 -389.23739 -389.23739 0.058201308 0.033336198 0.03655567 0.10471205 -389.23739 0 240800 -389.23739 -389.23739 0.0585594 0.059353187 0.060192015 0.056132996 -389.23739 0 240843 -389.23739 -389.23739 -0.0061919047 -0.01896659 -0.0066976382 0.0070885137 -389.23739 0 Loop time of 0.628335 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 = -389.228073634 -389.237388727 -389.237388727 Force two-norm initial, final = 0.930781 2.58753e-05 Force max component initial, final = 0.834455 2.28719e-05 Final line search alpha, max atom move = 1 2.28719e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48794 | 0.48794 | 0.48794 | 0.0 | 77.66 Neigh | 0.070394 | 0.070394 | 0.070394 | 0.0 | 11.20 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 3.18 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.09 Other | | 0.04935 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240843 -389.31929 -389.31929 -310.63429 -173.96468 -142.26938 -615.6688 -389.31929 0 240900 -389.32542 -389.32542 -13.378246 -13.561015 -13.159137 -13.414586 -389.32542 0 241000 -389.32576 -389.32576 0.0084866813 0.2767933 0.33679477 -0.58812803 -389.32576 0 241100 -389.32577 -389.32577 -0.24267174 -0.36226079 -0.25822126 -0.10753317 -389.32577 0 241200 -389.32577 -389.32577 -0.0203753 -0.017940234 -0.022799169 -0.020386496 -389.32577 0 241300 -389.32577 -389.32577 0.0089352913 0.0082788506 0.011509466 0.0070175572 -389.32577 0 241400 -389.32577 -389.32577 3.9765259e-06 -9.4486249e-06 2.6298179e-05 -4.9199769e-06 -389.32577 0 241500 -389.32577 -389.32577 1.2921004e-07 2.3452353e-06 -7.8548662e-07 -1.1721186e-06 -389.32577 0 241600 -389.32577 -389.32577 -8.8716096e-10 -8.9562593e-09 4.4011742e-09 1.8936023e-09 -389.32577 0 241681 -389.32577 -389.32577 -8.5587211e-10 -1.4054409e-09 -7.1953919e-10 -4.4263627e-10 -389.32577 0 Loop time of 0.903268 on 1 procs for 838 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 = -389.319289742 -389.32576989 -389.32576989 Force two-norm initial, final = 0.814779 2.83348e-12 Force max component initial, final = 0.742552 1.69376e-12 Final line search alpha, max atom move = 1 1.69376e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75966 | 0.75966 | 0.75966 | 0.0 | 84.10 Neigh | 0.039236 | 0.039236 | 0.039236 | 0.0 | 4.34 Comm | 0.02662 | 0.02662 | 0.02662 | 0.0 | 2.95 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.0767 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 241681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241681 -389.40292 -389.40292 -253.00324 -125.28191 -115.21666 -518.51117 -389.40292 0 241700 -389.40608 -389.40608 -51.35117 -131.11072 -103.53327 80.59048 -389.40608 0 241800 -389.40691 -389.40691 -12.353852 -8.5563286 -12.34213 -16.163098 -389.40691 0 241900 -389.40693 -389.40693 -6.8206544 -9.9048951 0.6403502 -11.197418 -389.40693 0 242000 -389.40694 -389.40694 -3.0887106 -3.1146062 -2.0614018 -4.0901239 -389.40694 0 242100 -389.40695 -389.40695 0.14271771 0.13823058 0.17451968 0.11540285 -389.40695 0 242200 -389.40695 -389.40695 0.06478005 0.16531613 -0.015248713 0.044272732 -389.40695 0 242300 -389.40695 -389.40695 0.0034691308 0.0058210468 0.00042809433 0.0041582511 -389.40695 0 242394 -389.40695 -389.40695 -5.4847009e-05 1.9306469e-05 -0.00012012019 -6.3727307e-05 -389.40695 0 Loop time of 0.80733 on 1 procs for 713 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 = -389.402924453 -389.406950689 -389.406950689 Force two-norm initial, final = 0.67727 6.20014e-07 Force max component initial, final = 0.624999 1.44723e-07 Final line search alpha, max atom move = 1 1.44723e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66265 | 0.66265 | 0.66265 | 0.0 | 82.08 Neigh | 0.051408 | 0.051408 | 0.051408 | 0.0 | 6.37 Comm | 0.024127 | 0.024127 | 0.024127 | 0.0 | 2.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.06822 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 102 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 : 242394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242394 -389.47095 -389.47095 -197.64537 -96.387701 -85.188306 -411.36011 -389.47095 0 242400 -389.47221 -389.47221 -120.97041 -130.9111 -124.6471 -107.35303 -389.47221 0 242500 -389.47314 -389.47314 -4.8776275 -5.1490709 -5.1857473 -4.2980644 -389.47314 0 242600 -389.47315 -389.47315 -0.4688312 -0.15392543 -0.72973878 -0.5228294 -389.47315 0 242700 -389.47315 -389.47315 -0.79001924 -0.32917161 -1.5116587 -0.52922743 -389.47315 0 242800 -389.47315 -389.47315 0.60033757 0.59187446 0.52065924 0.688479 -389.47315 0 242900 -389.47315 -389.47315 0.0013610172 0.00050326021 0.0029862769 0.00059351446 -389.47315 0 243000 -389.47315 -389.47315 0.04057484 0.043049361 0.03855878 0.04011638 -389.47315 0 243100 -389.47315 -389.47315 0.0011642833 0.00047728104 0.0016520903 0.0013634784 -389.47315 0 243200 -389.47315 -389.47315 3.1093549e-07 -1.4565888e-06 2.1635345e-06 2.258608e-07 -389.47315 0 243300 -389.47315 -389.47315 -3.7428049e-08 -4.9768437e-08 5.4069734e-08 -1.1658544e-07 -389.47315 0 243346 -389.47315 -389.47315 -2.0071221e-10 -2.0324156e-08 1.8897718e-08 8.243007e-10 -389.47315 0 Loop time of 1.04164 on 1 procs for 952 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470945306 -389.473150534 -389.473150534 Force two-norm initial, final = 0.533115 3.70393e-11 Force max component initial, final = 0.495623 2.44763e-11 Final line search alpha, max atom move = 1 2.44763e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89248 | 0.89248 | 0.89248 | 0.0 | 85.68 Neigh | 0.026173 | 0.026173 | 0.026173 | 0.0 | 2.51 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 2.86 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.10 Other | | 0.09195 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 243346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243346 -389.51841 -389.51841 -143.60453 -79.304143 -54.943499 -296.56595 -389.51841 0 243400 -389.51934 -389.51934 -4.3385958 -8.8439867 3.1343077 -7.3061085 -389.51934 0 243500 -389.51939 -389.51939 -0.070958972 0.53242633 -0.78052271 0.035219472 -389.51939 0 243600 -389.51939 -389.51939 -0.16931176 -0.4951967 0.20261986 -0.21535843 -389.51939 0 243700 -389.51939 -389.51939 -0.14414495 -0.12658542 -0.14632635 -0.15952307 -389.51939 0 243800 -389.51939 -389.51939 -0.10168271 -0.06179951 -0.11572274 -0.12752589 -389.51939 0 243900 -389.51939 -389.51939 -0.0093145609 -0.0080142363 -0.0095840031 -0.010345443 -389.51939 0 244000 -389.51939 -389.51939 -0.00064107095 -0.0006338765 -0.00062730177 -0.00066203458 -389.51939 0 244100 -389.51939 -389.51939 1.2558992e-07 -0.00013636691 5.3406145e-05 8.3337537e-05 -389.51939 0 244200 -389.51939 -389.51939 2.7319785e-09 1.7052103e-08 1.7131359e-08 -2.5987527e-08 -389.51939 0 244300 -389.51939 -389.51939 4.1028049e-09 1.0731948e-08 -2.1557326e-09 3.7321991e-09 -389.51939 0 244304 -389.51939 -389.51939 6.1431126e-09 -2.7334306e-09 1.0736325e-08 1.0426444e-08 -389.51939 0 Loop time of 1.0919 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518407568 -389.519392858 -389.519392858 Force two-norm initial, final = 0.383907 1.86272e-11 Force max component initial, final = 0.357201 1.2928e-11 Final line search alpha, max atom move = 1 1.2928e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93868 | 0.93868 | 0.93868 | 0.0 | 85.97 Neigh | 0.023184 | 0.023184 | 0.023184 | 0.0 | 2.12 Comm | 0.030659 | 0.030659 | 0.030659 | 0.0 | 2.81 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.04 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.10 Other | | 0.09781 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 244304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244304 -389.54313 -389.54313 -88.574786 -61.033057 -26.534348 -178.15695 -389.54313 0 244400 -389.54341 -389.54341 1.6096994 5.187758 2.750841 -3.1095007 -389.54341 0 244500 -389.54342 -389.54342 1.9895014 2.1899157 2.8612043 0.91738404 -389.54342 0 244600 -389.54342 -389.54342 1.150243 0.39306545 0.59522994 2.4624336 -389.54342 0 244700 -389.54342 -389.54342 0.40861609 0.14060988 0.61596153 0.46927687 -389.54342 0 244800 -389.54342 -389.54342 0.048593235 0.018689097 0.10639844 0.020692167 -389.54342 0 244900 -389.54342 -389.54342 0.16256804 0.14113466 0.14484139 0.20172808 -389.54342 0 245000 -389.54342 -389.54342 0.010850878 -0.016455979 0.035266682 0.013741931 -389.54342 0 245083 -389.54342 -389.54342 2.2004158e-05 -0.0012167067 -0.00086237282 0.002145092 -389.54342 0 Loop time of 0.824018 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 = -389.543134995 -389.543423058 -389.543423058 Force two-norm initial, final = 0.232421 3.18434e-06 Force max component initial, final = 0.214536 2.58329e-06 Final line search alpha, max atom move = 1 2.58329e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 85.61 Neigh | 0.023772 | 0.023772 | 0.023772 | 0.0 | 2.88 Comm | 0.023169 | 0.023169 | 0.023169 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.10 Other | | 0.07065 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 245083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245083 -389.54548 -389.54548 -30.615767 -31.714937 -1.2692483 -58.863116 -389.54548 0 245100 -389.54549 -389.54549 8.063252 -4.4155629 13.260003 15.345316 -389.54549 0 245200 -389.5455 -389.5455 0.20855105 0.20198224 0.33208643 0.091584472 -389.5455 0 245300 -389.5455 -389.5455 0.56157342 0.39667546 0.99792794 0.29011685 -389.5455 0 245400 -389.5455 -389.5455 0.13987092 0.18782264 0.18232982 0.049460303 -389.5455 0 245500 -389.5455 -389.5455 0.00010540727 0.00010866056 -0.00047981094 0.0006873722 -389.5455 0 245508 -389.5455 -389.5455 0.0007343785 0.015320063 -0.0082314601 -0.0048854677 -389.5455 0 Loop time of 0.474661 on 1 procs for 425 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545481437 -389.545500014 -389.545500014 Force two-norm initial, final = 0.0808061 2.35406e-05 Force max component initial, final = 0.0708738 1.84455e-05 Final line search alpha, max atom move = 1 1.84455e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41282 | 0.41282 | 0.41282 | 0.0 | 86.97 Neigh | 0.0057387 | 0.0057387 | 0.0057387 | 0.0 | 1.21 Comm | 0.013181 | 0.013181 | 0.013181 | 0.0 | 2.78 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.04234 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 245508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245508 -389.52795 -389.52795 25.618935 4.1179849 18.619704 54.119115 -389.52795 0 245600 -389.52804 -389.52804 -0.85888832 -0.43817534 -2.7849128 0.64642322 -389.52804 0 245700 -389.52804 -389.52804 -0.087874431 0.063320362 -0.30181369 -0.025129963 -389.52804 0 245800 -389.52804 -389.52804 -0.051970256 0.12640674 -0.11017036 -0.17214715 -389.52804 0 245900 -389.52804 -389.52804 -0.0036568614 0.010773957 -0.0056309731 -0.016113568 -389.52804 0 245985 -389.52804 -389.52804 0.0019939357 0.0027598319 0.0012254006 0.0019965746 -389.52804 0 Loop time of 0.510371 on 1 procs for 477 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527952365 -389.528036424 -389.528036424 Force two-norm initial, final = 0.0756215 5.12596e-06 Force max component initial, final = 0.0651591 3.32303e-06 Final line search alpha, max atom move = 1 3.32303e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44061 | 0.44061 | 0.44061 | 0.0 | 86.33 Neigh | 0.010988 | 0.010988 | 0.010988 | 0.0 | 2.15 Comm | 0.01433 | 0.01433 | 0.01433 | 0.0 | 2.81 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.04384 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 245985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245985 -389.48866 -389.48866 114.67461 47.318332 63.388803 233.31669 -389.48866 0 246000 -389.48916 -389.48916 -14.394582 -15.093318 -15.572939 -12.517489 -389.48916 0 246100 -389.48928 -389.48928 1.3060861 2.4110129 1.5336696 -0.026424216 -389.48928 0 246200 -389.48928 -389.48928 0.026802058 0.11321329 -0.078812773 0.04600566 -389.48928 0 246300 -389.48928 -389.48928 0.17005227 0.0076138952 0.20070878 0.30183414 -389.48928 0 246386 -389.48928 -389.48928 0.03413524 0.089924008 0.011833348 0.00064836617 -389.48928 0 Loop time of 0.49271 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 = -389.488660756 -389.489283976 -389.489283976 Force two-norm initial, final = 0.303697 0.000113621 Force max component initial, final = 0.280923 0.000108297 Final line search alpha, max atom move = 1 0.000108297 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40102 | 0.40102 | 0.40102 | 0.0 | 81.39 Neigh | 0.034924 | 0.034924 | 0.034924 | 0.0 | 7.09 Comm | 0.014733 | 0.014733 | 0.014733 | 0.0 | 2.99 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04146 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 246386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246386 -389.45081 -389.45081 84.595734 50.811881 28.04486 174.93046 -389.45081 0 246400 -389.45124 -389.45124 68.855372 84.682772 25.440149 96.443194 -389.45124 0 246500 -389.45134 -389.45134 1.1509083 -2.5501717 4.2774458 1.7254509 -389.45134 0 246600 -389.45134 -389.45134 0.24100848 0.036013521 0.36923989 0.31777204 -389.45134 0 246700 -389.45134 -389.45134 0.36019372 -0.13642122 0.75817904 0.45882333 -389.45134 0 246800 -389.45134 -389.45134 -0.053829649 -0.057314175 -0.052547902 -0.051626871 -389.45134 0 246900 -389.45134 -389.45134 -0.0028352736 0.0034898397 -0.0073502032 -0.0046454572 -389.45134 0 247000 -389.45134 -389.45134 9.2553159e-05 0.00013468331 6.5430435e-05 7.7545729e-05 -389.45134 0 247100 -389.45134 -389.45134 -3.4022372e-08 1.8612015e-06 1.5435135e-06 -3.5067821e-06 -389.45134 0 247200 -389.45134 -389.45134 4.4970816e-09 3.1910193e-09 5.7948534e-09 4.505372e-09 -389.45134 0 247211 -389.45134 -389.45134 -5.1137711e-09 -9.3859641e-09 -3.342538e-09 -2.6128113e-09 -389.45134 0 Loop time of 0.933012 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450809772 -389.451343768 -389.451343768 Force two-norm initial, final = 0.23207 1.38575e-11 Force max component initial, final = 0.210659 1.13046e-11 Final line search alpha, max atom move = 1 1.13046e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80457 | 0.80457 | 0.80457 | 0.0 | 86.23 Neigh | 0.019299 | 0.019299 | 0.019299 | 0.0 | 2.07 Comm | 0.025736 | 0.025736 | 0.025736 | 0.0 | 2.76 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.09 Other | | 0.08236 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 247211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247211 -389.40356 -389.40356 124.27129 84.247585 33.289898 255.2764 -389.40356 0 247300 -389.40454 -389.40454 1.3096666 1.2159369 1.428582 1.2844809 -389.40454 0 247400 -389.40455 -389.40455 -0.96269004 -1.1881052 -0.93280276 -0.7671621 -389.40455 0 247500 -389.40455 -389.40455 -0.20703037 -0.10628335 0.15732142 -0.67212917 -389.40455 0 247600 -389.40455 -389.40455 -0.037756864 -0.044621936 -0.021632524 -0.047016131 -389.40455 0 247700 -389.40455 -389.40455 -9.295701e-05 0.0036627206 0.011126902 -0.015068493 -389.40455 0 247800 -389.40455 -389.40455 -0.00018567859 -0.0007049772 -7.0022905e-05 0.00021796433 -389.40455 0 247900 -389.40455 -389.40455 1.8857987e-05 1.9264744e-05 2.3167492e-05 1.4141725e-05 -389.40455 0 248000 -389.40455 -389.40455 1.1290895e-07 1.3086533e-07 9.1546428e-08 1.163151e-07 -389.40455 0 248040 -389.40455 -389.40455 -1.0298249e-08 -9.7462782e-09 -9.117642e-09 -1.2030828e-08 -389.40455 0 Loop time of 0.893442 on 1 procs for 829 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 = -389.403562447 -389.404548489 -389.404548489 Force two-norm initial, final = 0.337329 2.23541e-11 Force max component initial, final = 0.307457 1.44886e-11 Final line search alpha, max atom move = 1 1.44886e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78141 | 0.78141 | 0.78141 | 0.0 | 87.46 Neigh | 0.008086 | 0.008086 | 0.008086 | 0.0 | 0.91 Comm | 0.024279 | 0.024279 | 0.024279 | 0.0 | 2.72 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.10 Other | | 0.07859 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 248040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248040 -389.35317 -389.35317 154.3331 112.41229 34.709265 315.87773 -389.35317 0 248100 -389.35446 -389.35446 -3.8079256 -0.49818284 -7.7893557 -3.1362383 -389.35446 0 248200 -389.35457 -389.35457 2.1021112 1.739203 2.2344104 2.3327203 -389.35457 0 248300 -389.35457 -389.35457 -0.31110992 -0.3124406 -0.26995064 -0.35093851 -389.35457 0 248400 -389.35457 -389.35457 0.023289859 -0.0075776972 -0.054287599 0.13173487 -389.35457 0 248500 -389.35457 -389.35457 -0.00017028974 0.0021292027 -0.0033505028 0.00071043091 -389.35457 0 248600 -389.35457 -389.35457 -6.2444145e-06 -1.393953e-06 -9.9176473e-06 -7.4216432e-06 -389.35457 0 248700 -389.35457 -389.35457 -5.4572464e-07 -6.5633204e-07 -5.2574547e-07 -4.550964e-07 -389.35457 0 248793 -389.35457 -389.35457 -1.1337174e-08 -1.7214438e-08 -1.7164901e-08 3.6781585e-10 -389.35457 0 Loop time of 0.821853 on 1 procs for 753 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 = -389.353165345 -389.35457052 -389.35457052 Force two-norm initial, final = 0.417224 3.5698e-11 Force max component initial, final = 0.380523 2.07419e-11 Final line search alpha, max atom move = 1 2.07419e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70369 | 0.70369 | 0.70369 | 0.0 | 85.62 Neigh | 0.023622 | 0.023622 | 0.023622 | 0.0 | 2.87 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 2.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.07071 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 248793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248793 -389.30504 -389.30504 173.40208 132.31118 33.7612 354.13387 -389.30504 0 248800 -389.30594 -389.30594 5.1334883 5.4522889 -7.384046 17.332222 -389.30594 0 248900 -389.30671 -389.30671 2.0721523 2.7059197 1.879686 1.6308513 -389.30671 0 249000 -389.30671 -389.30671 0.29830401 0.47953025 -0.08142895 0.49681072 -389.30671 0 249100 -389.30672 -389.30672 0.80095977 1.1945194 1.1582442 0.050115691 -389.30672 0 249200 -389.30672 -389.30672 -0.0071276508 -0.02051584 -0.032125968 0.031258856 -389.30672 0 249300 -389.30672 -389.30672 -0.032414082 -0.035224169 -0.033490982 -0.028527095 -389.30672 0 249390 -389.30672 -389.30672 -2.3258889e-05 -5.6788063e-05 -2.4320817e-05 1.1332213e-05 -389.30672 0 Loop time of 0.692665 on 1 procs for 597 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 = -389.305040962 -389.306715799 -389.306715799 Force two-norm initial, final = 0.467653 1.49955e-07 Force max component initial, final = 0.426721 6.84437e-08 Final line search alpha, max atom move = 1 6.84437e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57293 | 0.57293 | 0.57293 | 0.0 | 82.71 Neigh | 0.039553 | 0.039553 | 0.039553 | 0.0 | 5.71 Comm | 0.020411 | 0.020411 | 0.020411 | 0.0 | 2.95 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.05898 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 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 : 249390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249390 -389.26357 -389.26357 179.43448 140.1148 31.528769 366.65987 -389.26357 0 249400 -389.26453 -389.26453 174.8825 155.42119 125.41403 243.81228 -389.26453 0 249500 -389.26526 -389.26526 -1.9428267 7.1364 -10.133655 -2.8312253 -389.26526 0 249600 -389.26527 -389.26527 -0.7247852 0.32497771 -2.3318457 -0.16748766 -389.26527 0 249700 -389.26527 -389.26527 -1.107425 -1.4704182 -1.0924826 -0.75937425 -389.26527 0 249800 -389.26527 -389.26527 -0.0072116427 -0.010355721 -0.021075421 0.009796214 -389.26527 0 249900 -389.26527 -389.26527 -0.0011939496 -0.0074901317 0.0087897356 -0.0048814527 -389.26527 0 250000 -389.26527 -389.26527 -0.00028287091 -0.0002594638 -0.00031436395 -0.00027478497 -389.26527 0 250100 -389.26527 -389.26527 9.8997193e-06 -3.118536e-06 1.7626572e-05 1.5191122e-05 -389.26527 0 250200 -389.26527 -389.26527 -3.283703e-09 1.1751729e-08 -8.4256505e-09 -1.3177188e-08 -389.26527 0 250300 -389.26527 -389.26527 1.3604262e-08 1.1867203e-08 5.0663862e-09 2.3879197e-08 -389.26527 0 250347 -389.26527 -389.26527 -1.8676931e-08 -1.6623901e-08 -2.5387153e-08 -1.4019739e-08 -389.26527 0 Loop time of 1.08322 on 1 procs for 957 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 = -389.263573978 -389.265268535 -389.265268535 Force two-norm initial, final = 0.483304 4.04819e-11 Force max component initial, final = 0.441952 3.06177e-11 Final line search alpha, max atom move = 1 3.06177e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91848 | 0.91848 | 0.91848 | 0.0 | 84.79 Neigh | 0.038942 | 0.038942 | 0.038942 | 0.0 | 3.60 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 2.87 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.10 Other | | 0.09344 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 250347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250347 -389.2316 -389.2316 170.64176 131.93215 28.809665 351.18347 -389.2316 0 250400 -389.23293 -389.23293 19.811302 50.941379 32.697445 -24.204918 -389.23293 0 250500 -389.23303 -389.23303 -1.2267096 -0.49120262 -1.5181023 -1.670824 -389.23303 0 250600 -389.23303 -389.23303 -1.1452117 -1.543163 -0.89610975 -0.99636222 -389.23303 0 250700 -389.23303 -389.23303 2.8402002 2.2071846 2.311993 4.001423 -389.23303 0 250800 -389.23303 -389.23303 0.027236527 0.041492597 -0.0031944527 0.043411436 -389.23303 0 250900 -389.23303 -389.23303 0.00091097428 -0.1099871 0.10454549 0.008174532 -389.23303 0 251000 -389.23303 -389.23303 0.022850546 -0.028037196 0.077089427 0.019499408 -389.23303 0 251100 -389.23303 -389.23303 0.00039443587 0.00024430344 0.00072779211 0.00021121205 -389.23303 0 251200 -389.23303 -389.23303 -2.3117701e-07 1.6933364e-06 -1.4289838e-06 -9.5788366e-07 -389.23303 0 251300 -389.23303 -389.23303 -8.5110146e-07 -8.063862e-07 -6.4558707e-07 -1.1013311e-06 -389.23303 0 251374 -389.23303 -389.23303 4.4770877e-08 4.7487665e-08 6.8534004e-08 1.8290962e-08 -389.23303 0 Loop time of 1.11638 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 = -389.231604034 -389.233033781 -389.233033781 Force two-norm initial, final = 0.460121 1.03744e-10 Force max component initial, final = 0.423439 8.26808e-11 Final line search alpha, max atom move = 1 8.26808e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95532 | 0.95532 | 0.95532 | 0.0 | 85.57 Neigh | 0.032159 | 0.032159 | 0.032159 | 0.0 | 2.88 Comm | 0.03146 | 0.03146 | 0.03146 | 0.0 | 2.82 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.10 Other | | 0.09615 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 69 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 : 251374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251374 -389.21028 -389.21028 146.42911 105.1671 25.872031 308.24819 -389.21028 0 251400 -389.21107 -389.21107 16.105607 16.509917 16.055267 15.751639 -389.21107 0 251500 -389.21123 -389.21123 3.0996208 0.92779253 3.0437593 5.3273105 -389.21123 0 251600 -389.21124 -389.21124 -0.66987643 -0.6713683 -0.67449739 -0.66376361 -389.21124 0 251700 -389.21124 -389.21124 -0.071842915 -0.029085346 -0.094886857 -0.091556542 -389.21124 0 251800 -389.21124 -389.21124 4.6006272e-05 0.0028327079 -0.00065715638 -0.0020375327 -389.21124 0 251821 -389.21124 -389.21124 0.0029582036 0.0031539192 0.004305646 0.0014150457 -389.21124 0 Loop time of 0.50915 on 1 procs for 447 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 = -389.210281658 -389.211242427 -389.211242427 Force two-norm initial, final = 0.398094 6.7302e-06 Force max component initial, final = 0.371792 5.19568e-06 Final line search alpha, max atom move = 1 5.19568e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41956 | 0.41956 | 0.41956 | 0.0 | 82.40 Neigh | 0.031755 | 0.031755 | 0.031755 | 0.0 | 6.24 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 2.93 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04234 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 251821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251821 -389.19945 -389.19945 111.08985 63.380723 23.686132 246.2027 -389.19945 0 251900 -389.19992 -389.19992 -4.7501189 -6.9702323 3.3459618 -10.626086 -389.19992 0 252000 -389.19993 -389.19993 -1.9971446 -2.1024347 -0.1677022 -3.7212969 -389.19993 0 252100 -389.19993 -389.19993 -1.9620304 -2.8661208 -2.9792896 -0.040680891 -389.19993 0 252200 -389.19994 -389.19994 -0.036278722 -0.31479493 -0.11923638 0.32519514 -389.19994 0 252300 -389.19994 -389.19994 0.028002262 -0.10498158 0.1205834 0.068404967 -389.19994 0 252400 -389.19994 -389.19994 -0.011172663 0.023013859 -0.095393145 0.038861297 -389.19994 0 252500 -389.19994 -389.19994 -0.046466199 0.017308489 -0.10175586 -0.054951221 -389.19994 0 252600 -389.19994 -389.19994 -0.00033033542 -0.0019102166 -0.0051223729 0.0060415833 -389.19994 0 252700 -389.19994 -389.19994 1.3342064e-06 3.9541367e-06 -1.0967073e-05 1.1015556e-05 -389.19994 0 252800 -389.19994 -389.19994 2.6087979e-06 2.1959339e-06 3.187433e-06 2.4430268e-06 -389.19994 0 252870 -389.19994 -389.19994 -1.2052569e-08 -2.0904878e-08 -7.8757445e-09 -7.3770838e-09 -389.19994 0 Loop time of 1.19116 on 1 procs for 1049 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 = -389.199454701 -389.199939201 -389.199939201 Force two-norm initial, final = 0.309908 3.62118e-11 Force max component initial, final = 0.29704 2.5226e-11 Final line search alpha, max atom move = 1 2.5226e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 85.11 Neigh | 0.040488 | 0.040488 | 0.040488 | 0.0 | 3.40 Comm | 0.033482 | 0.033482 | 0.033482 | 0.0 | 2.81 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.09 Other | | 0.102 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 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 : 252870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252870 -389.19844 -389.19844 70.300903 14.19664 23.46256 173.24351 -389.19844 0 252900 -389.19858 -389.19858 1.9578578 3.1816352 0.0042442353 2.6876941 -389.19858 0 253000 -389.19861 -389.19861 0.2945512 -0.62682624 1.1880261 0.32245373 -389.19861 0 253100 -389.19861 -389.19861 0.37646644 -0.44757576 1.000804 0.57617106 -389.19861 0 253200 -389.19861 -389.19861 0.16694647 0.29436803 0.0052995479 0.20117184 -389.19861 0 253300 -389.19861 -389.19861 -0.012074772 -3.7729587e-05 -0.02061326 -0.015573326 -389.19861 0 253400 -389.19861 -389.19861 -1.215386e-05 -1.029149e-05 -1.8316628e-05 -7.8534619e-06 -389.19861 0 253468 -389.19861 -389.19861 -2.8890119e-07 -2.1265083e-07 -3.484396e-07 -3.0561315e-07 -389.19861 0 Loop time of 0.633251 on 1 procs for 598 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 = -389.198439718 -389.198611192 -389.198611192 Force two-norm initial, final = 0.212639 6.1818e-10 Force max component initial, final = 0.209059 4.2055e-10 Final line search alpha, max atom move = 1 4.2055e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54865 | 0.54865 | 0.54865 | 0.0 | 86.64 Neigh | 0.012885 | 0.012885 | 0.012885 | 0.0 | 2.03 Comm | 0.017332 | 0.017332 | 0.017332 | 0.0 | 2.74 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05361 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 253468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253468 -389.2065 -389.2065 28.806919 -34.904855 25.070525 96.255088 -389.2065 0 253500 -389.20659 -389.20659 0.016185903 1.1633814 -0.92380856 -0.19101516 -389.20659 0 253600 -389.20659 -389.20659 1.0971257 2.0703086 0.40960128 0.81146731 -389.20659 0 253700 -389.2066 -389.2066 1.6929075 2.1147736 1.5022827 1.4616661 -389.2066 0 253800 -389.2066 -389.2066 0.79188538 0.84865519 0.31012007 1.2168809 -389.2066 0 253900 -389.2066 -389.2066 0.057056313 0.017270181 0.10234913 0.051549627 -389.2066 0 254000 -389.2066 -389.2066 0.0007202695 0.00091370313 0.00073626318 0.0005108422 -389.2066 0 254100 -389.2066 -389.2066 1.340389e-05 -3.027388e-05 1.0958835e-05 5.9526715e-05 -389.2066 0 254200 -389.2066 -389.2066 2.8998216e-09 4.0799016e-08 4.0145056e-09 -3.6114056e-08 -389.2066 0 254300 -389.2066 -389.2066 -9.4437312e-09 4.853206e-10 1.4026072e-08 -4.2842586e-08 -389.2066 0 254397 -389.2066 -389.2066 6.5594994e-10 5.8935453e-10 7.4930986e-10 6.2918544e-10 -389.2066 0 Loop time of 0.969591 on 1 procs for 929 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 = -389.20650023 -389.206596332 -389.206596332 Force two-norm initial, final = 0.13139 1.6695e-12 Force max component initial, final = 0.116169 9.04347e-13 Final line search alpha, max atom move = 1 9.04347e-13 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85118 | 0.85118 | 0.85118 | 0.0 | 87.79 Neigh | 0.0077863 | 0.0077863 | 0.0077863 | 0.0 | 0.80 Comm | 0.02582 | 0.02582 | 0.02582 | 0.0 | 2.66 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.10 Other | | 0.08362 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 254397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254397 -389.22288 -389.22288 -9.341975 -77.381769 27.817325 21.53852 -389.22288 0 254400 -389.22298 -389.22298 -130.94941 27.172797 -270.40343 -149.6176 -389.22298 0 254500 -389.22311 -389.22311 -0.23191742 -0.039497178 -1.4665084 0.81025335 -389.22311 0 254600 -389.22311 -389.22311 0.52707789 0.74254132 0.57831711 0.26037523 -389.22311 0 254700 -389.22311 -389.22311 -0.02533026 -0.10835392 0.044095437 -0.011732299 -389.22311 0 254800 -389.22311 -389.22311 0.0028420798 0.0023542396 0.0030862527 0.003085747 -389.22311 0 254900 -389.22311 -389.22311 -0.00010393542 -0.00026447739 -2.9203094e-05 -1.812577e-05 -389.22311 0 255000 -389.22311 -389.22311 1.2356643e-06 1.196724e-06 1.2489381e-06 1.2613309e-06 -389.22311 0 255100 -389.22311 -389.22311 -1.0491608e-09 8.0484585e-10 -5.1625501e-10 -3.4360734e-09 -389.22311 0 255196 -389.22311 -389.22311 1.6228317e-09 2.0786463e-09 9.6029852e-10 1.8295502e-09 -389.22311 0 Loop time of 0.897022 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222883461 -389.223110341 -389.223110341 Force two-norm initial, final = 0.11516 5.88268e-12 Force max component initial, final = 0.0933939 2.50901e-12 Final line search alpha, max atom move = 1 2.50901e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77943 | 0.77943 | 0.77943 | 0.0 | 86.89 Neigh | 0.012638 | 0.012638 | 0.012638 | 0.0 | 1.41 Comm | 0.024385 | 0.024385 | 0.024385 | 0.0 | 2.72 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.07949 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 255196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255196 -389.24659 -389.24659 -41.812935 -109.60478 30.137943 -45.971962 -389.24659 0 255200 -389.24674 -389.24674 -212.3776 -55.472555 -387.25439 -194.40585 -389.24674 0 255300 -389.24704 -389.24704 2.6727267 3.6778592 3.5437717 0.79654924 -389.24704 0 255400 -389.24705 -389.24705 0.26140031 0.09987983 0.38559284 0.29872826 -389.24705 0 255423 -389.24705 -389.24705 -0.00099582266 0.00073809199 -0.0031509938 -0.00057456621 -389.24705 0 Loop time of 0.255857 on 1 procs for 227 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 = -389.2465858 -389.247045085 -389.247045085 Force two-norm initial, final = 0.163062 1.1026e-05 Force max component initial, final = 0.132279 3.80197e-06 Final line search alpha, max atom move = 1 3.80197e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22219 | 0.22219 | 0.22219 | 0.0 | 86.84 Neigh | 0.0032029 | 0.0032029 | 0.0032029 | 0.0 | 1.25 Comm | 0.0069923 | 0.0069923 | 0.0069923 | 0.0 | 2.73 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.10 Other | | 0.02317 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 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 : 255423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255423 -389.276 -389.276 -66.836205 -129.39058 31.112599 -102.23063 -389.276 0 255500 -389.27665 -389.27665 -1.7695475 -1.9490304 1.1710677 -4.5306799 -389.27665 0 255600 -389.27666 -389.27666 -2.1259417 -2.5861987 -3.899197 0.10757065 -389.27666 0 255700 -389.27666 -389.27666 -2.0779385 -0.33203992 -2.4116996 -3.4900759 -389.27666 0 255800 -389.27667 -389.27667 3.1393952 6.9814782 1.8017787 0.63492868 -389.27667 0 255882 -389.27667 -389.27667 0.0064946769 0.0224489 -0.012187799 0.0092229295 -389.27667 0 Loop time of 0.516077 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 = -389.275998953 -389.276669353 -389.276669353 Force two-norm initial, final = 0.217209 3.73094e-05 Force max component initial, final = 0.156141 2.70908e-05 Final line search alpha, max atom move = 1 2.70908e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42987 | 0.42987 | 0.42987 | 0.0 | 83.30 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 5.35 Comm | 0.014967 | 0.014967 | 0.014967 | 0.0 | 2.90 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.10 Other | | 0.04302 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 56 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 : 255882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255882 -389.30864 -389.30864 -81.685301 -134.02119 30.667912 -141.70262 -389.30864 0 255900 -389.30931 -389.30931 -7.4626274 0.17125813 -16.439288 -6.1198527 -389.30931 0 256000 -389.3094 -389.3094 7.9470185 11.148686 5.1051358 7.5872339 -389.3094 0 256100 -389.3094 -389.3094 -0.042788302 0.0024339255 -0.043328564 -0.087470268 -389.3094 0 256178 -389.3094 -389.3094 -0.010276978 -0.0053742112 0.031681446 -0.057138169 -389.3094 0 Loop time of 0.327765 on 1 procs for 296 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 = -389.308639547 -389.309400162 -389.309400162 Force two-norm initial, final = 0.251607 8.5416e-05 Force max component initial, final = 0.170973 6.89406e-05 Final line search alpha, max atom move = 1 6.89406e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27543 | 0.27543 | 0.27543 | 0.0 | 84.03 Neigh | 0.014977 | 0.014977 | 0.014977 | 0.0 | 4.57 Comm | 0.0094216 | 0.0094216 | 0.0094216 | 0.0 | 2.87 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.10 Other | | 0.02756 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 256178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256178 -389.34111 -389.34111 -84.904005 -123.29063 29.477717 -160.8991 -389.34111 0 256200 -389.34172 -389.34172 7.5986091 2.4429842 12.93981 7.4130328 -389.34172 0 256300 -389.3418 -389.3418 0.65069947 1.5485814 0.37482535 0.028691611 -389.3418 0 256400 -389.3418 -389.3418 0.6121808 0.83853797 0.84577495 0.15222949 -389.3418 0 256500 -389.3418 -389.3418 0.17949682 0.12540419 0.083762827 0.32932346 -389.3418 0 256600 -389.3418 -389.3418 0.017820237 0.051168489 0.0054352801 -0.0031430568 -389.3418 0 256700 -389.3418 -389.3418 0.00050416385 0.00072239482 0.00033825833 0.00045183838 -389.3418 0 256785 -389.3418 -389.3418 -5.1963232e-07 4.3376114e-06 -7.6428923e-06 1.7463839e-06 -389.3418 0 Loop time of 0.676461 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341113149 -389.341804558 -389.341804558 Force two-norm initial, final = 0.258245 1.28943e-08 Force max component initial, final = 0.194103 9.21728e-09 Final line search alpha, max atom move = 1 9.21728e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58558 | 0.58558 | 0.58558 | 0.0 | 86.56 Neigh | 0.011637 | 0.011637 | 0.011637 | 0.0 | 1.72 Comm | 0.018804 | 0.018804 | 0.018804 | 0.0 | 2.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.05956 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 256785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256785 -389.36932 -389.36932 -77.288522 -100.93448 28.447721 -159.37881 -389.36932 0 256800 -389.36974 -389.36974 -24.483208 -54.551773 0.90734696 -19.805196 -389.36974 0 256900 -389.36981 -389.36981 -5.220583 -5.4655187 1.7398405 -11.936071 -389.36981 0 257000 -389.36981 -389.36981 -1.5675086 -2.1233784 -3.1319163 0.55276897 -389.36981 0 257100 -389.36982 -389.36982 -1.9723349 -2.1692848 -3.6014976 -0.14622232 -389.36982 0 257200 -389.36982 -389.36982 -0.0085689327 0.12621488 -0.032428811 -0.11949286 -389.36982 0 257300 -389.36982 -389.36982 0.10452245 0.1023368 0.12479028 0.086440259 -389.36982 0 257400 -389.36982 -389.36982 -0.0070820708 -0.005826665 -0.020269718 0.0048501706 -389.36982 0 257500 -389.36982 -389.36982 0.00032273077 -0.018335115 0.032898043 -0.013594735 -389.36982 0 257600 -389.36982 -389.36982 1.3647008e-08 -1.4023726e-07 3.2085128e-07 -1.39673e-07 -389.36982 0 257689 -389.36982 -389.36982 7.1303276e-09 2.6725645e-08 -3.48504e-08 2.9515738e-08 -389.36982 0 Loop time of 0.99485 on 1 procs for 904 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 = -389.369321523 -389.369817996 -389.369817996 Force two-norm initial, final = 0.238031 6.92303e-11 Force max component initial, final = 0.192237 4.20242e-11 Final line search alpha, max atom move = 1 4.20242e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85338 | 0.85338 | 0.85338 | 0.0 | 85.78 Neigh | 0.026952 | 0.026952 | 0.026952 | 0.0 | 2.71 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 2.80 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.0855 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 257689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257689 -389.3889 -389.3889 -59.917822 -72.236154 29.830617 -137.34793 -389.3889 0 257700 -389.38908 -389.38908 -70.336846 -38.330595 -69.42895 -103.25099 -389.38908 0 257800 -389.38915 -389.38915 -0.11604483 -0.81802083 1.152557 -0.68267068 -389.38915 0 257900 -389.38915 -389.38915 0.42642548 0.087464461 0.3567751 0.83503687 -389.38915 0 258000 -389.38915 -389.38915 -0.6378364 -0.69162744 -0.81735992 -0.40452184 -389.38915 0 258100 -389.38915 -389.38915 0.0068306011 -0.060936517 0.10475683 -0.023328512 -389.38915 0 258200 -389.38915 -389.38915 0.0010586904 0.0012629003 0.00096311413 0.00095005668 -389.38915 0 258300 -389.38915 -389.38915 1.1843707e-06 1.5453983e-07 1.0345485e-05 -6.9469128e-06 -389.38915 0 258400 -389.38915 -389.38915 -2.8282955e-08 -2.2482387e-06 2.2259497e-06 -6.2559914e-08 -389.38915 0 258414 -389.38915 -389.38915 -3.5751807e-08 4.6030283e-08 -4.7107779e-07 3.1779208e-07 -389.38915 0 Loop time of 0.772281 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 = -389.388896747 -389.38915047 -389.38915047 Force two-norm initial, final = 0.1946 1.26268e-09 Force max component initial, final = 0.165641 5.67998e-10 Final line search alpha, max atom move = 1 5.67998e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67032 | 0.67032 | 0.67032 | 0.0 | 86.80 Neigh | 0.013982 | 0.013982 | 0.013982 | 0.0 | 1.81 Comm | 0.021003 | 0.021003 | 0.021003 | 0.0 | 2.72 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.10 Other | | 0.06607 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 258414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258414 -389.39574 -389.39574 -34.555346 -43.392274 36.181765 -96.455529 -389.39574 0 258500 -389.39581 -389.39581 -0.85523146 -0.35705481 -0.95282086 -1.2558187 -389.39581 0 258600 -389.39581 -389.39581 -0.25509561 0.16583475 -0.11753183 -0.81358976 -389.39581 0 258700 -389.39581 -389.39581 -0.8411461 -1.6251242 -0.65326941 -0.24504468 -389.39581 0 258800 -389.39581 -389.39581 0.11853857 0.15188675 0.15196698 0.051761971 -389.39581 0 258900 -389.39581 -389.39581 -0.0017474287 -0.0019845786 -0.0014247811 -0.0018329265 -389.39581 0 259000 -389.39581 -389.39581 -2.5802696e-07 5.4356111e-06 -9.4919496e-07 -5.260497e-06 -389.39581 0 259100 -389.39581 -389.39581 5.4520853e-08 8.1773316e-08 5.3551479e-08 2.8237763e-08 -389.39581 0 259200 -389.39581 -389.39581 1.326967e-08 3.8641775e-10 1.9967816e-08 1.9454777e-08 -389.39581 0 259209 -389.39581 -389.39581 -9.1875198e-08 -1.2051677e-07 -5.3572262e-08 -1.0153656e-07 -389.39581 0 Loop time of 0.871678 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395744706 -389.395812022 -389.395812022 Force two-norm initial, final = 0.135469 2.01975e-10 Force max component initial, final = 0.116312 1.45322e-10 Final line search alpha, max atom move = 1 1.45322e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75672 | 0.75672 | 0.75672 | 0.0 | 86.81 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 1.60 Comm | 0.023896 | 0.023896 | 0.023896 | 0.0 | 2.74 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.10 Other | | 0.07603 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 259209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259209 -389.38666 -389.38666 -4.2315547 -20.867934 47.403058 -39.229788 -389.38666 0 259300 -389.38671 -389.38671 0.24933289 0.5878038 0.1637912 -0.0035963275 -389.38671 0 259400 -389.38671 -389.38671 0.5154187 0.96958889 0.048564096 0.52810312 -389.38671 0 259500 -389.38671 -389.38671 0.095642649 0.033430995 -9.4890854e-05 0.25359184 -389.38671 0 259600 -389.38671 -389.38671 -0.0084899149 -0.0097039806 -0.0088404418 -0.0069253223 -389.38671 0 259700 -389.38671 -389.38671 -3.0058892e-06 2.1818949e-05 -3.9357795e-06 -2.6900837e-05 -389.38671 0 259800 -389.38671 -389.38671 4.4087128e-07 4.7356841e-07 -2.729308e-07 1.1219762e-06 -389.38671 0 259900 -389.38671 -389.38671 -3.9832103e-11 3.0682028e-09 -2.0148625e-09 -1.1728366e-09 -389.38671 0 259988 -389.38671 -389.38671 -2.9275006e-08 -2.6439427e-08 -3.4153178e-08 -2.7232412e-08 -389.38671 0 Loop time of 0.826632 on 1 procs for 779 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 = -389.386664118 -389.386711819 -389.386711819 Force two-norm initial, final = 0.0823046 6.16633e-11 Force max component initial, final = 0.0571581 4.11778e-11 Final line search alpha, max atom move = 1 4.11778e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72607 | 0.72607 | 0.72607 | 0.0 | 87.84 Neigh | 0.0055816 | 0.0055816 | 0.0055816 | 0.0 | 0.68 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.69 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.10 Other | | 0.07177 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 259988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259988 -389.36 -389.36 31.729806 -1.7314839 62.790622 34.130281 -389.36 0 260000 -389.36029 -389.36029 1.3152458 -0.63524478 3.0212886 1.5596935 -389.36029 0 260100 -389.36031 -389.36031 0.65584774 2.4994485 -1.4241512 0.89224589 -389.36031 0 260200 -389.36031 -389.36031 0.55927433 0.91959671 1.4062189 -0.64799265 -389.36031 0 260300 -389.36031 -389.36031 0.70442934 0.44269682 1.2761343 0.39445688 -389.36031 0 260400 -389.36031 -389.36031 0.046577376 0.053119841 0.079710201 0.0069020859 -389.36031 0 260419 -389.36031 -389.36031 -0.054545721 -0.081708863 -0.0055646883 -0.076363611 -389.36031 0 Loop time of 0.447259 on 1 procs for 431 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 = -389.36000443 -389.360308801 -389.360308801 Force two-norm initial, final = 0.10559 0.000136414 Force max component initial, final = 0.075712 9.85363e-05 Final line search alpha, max atom move = 1 9.85363e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39173 | 0.39173 | 0.39173 | 0.0 | 87.58 Neigh | 0.0044444 | 0.0044444 | 0.0044444 | 0.0 | 0.99 Comm | 0.012127 | 0.012127 | 0.012127 | 0.0 | 2.71 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.10 Other | | 0.03844 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 8 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 : 260419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260419 -389.31613 -389.31613 75.954419 23.1455 80.65031 124.06745 -389.31613 0 260500 -389.31708 -389.31708 -4.143397 -6.558133 -4.6005352 -1.2715227 -389.31708 0 260600 -389.31709 -389.31709 -1.9064114 -3.0216309 -2.1714791 -0.52612415 -389.31709 0 260700 -389.31709 -389.31709 -2.1253647 -3.5660315 -1.5684923 -1.2415702 -389.31709 0 260800 -389.31709 -389.31709 0.54547001 0.55277745 0.54425817 0.53937441 -389.31709 0 260900 -389.31709 -389.31709 0.031190314 0.062476539 0.092928462 -0.06183406 -389.31709 0 261000 -389.31709 -389.31709 -0.0034834823 -0.0034313336 -0.0032630133 -0.0037561001 -389.31709 0 261100 -389.31709 -389.31709 -1.6255921e-06 -8.3297019e-07 -8.3035571e-06 4.2597511e-06 -389.31709 0 261200 -389.31709 -389.31709 -8.663591e-08 -1.0239865e-07 -8.5160302e-08 -7.2348781e-08 -389.31709 0 261251 -389.31709 -389.31709 3.3707246e-09 2.7631003e-09 4.9020649e-09 2.4470085e-09 -389.31709 0 Loop time of 0.957008 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 = -389.316134098 -389.317093261 -389.317093261 Force two-norm initial, final = 0.206212 9.39e-12 Force max component initial, final = 0.149609 5.91155e-12 Final line search alpha, max atom move = 1 5.91155e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83098 | 0.83098 | 0.83098 | 0.0 | 86.83 Neigh | 0.014317 | 0.014317 | 0.014317 | 0.0 | 1.50 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 2.74 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.09 Other | | 0.08439 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 261251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261251 -389.25784 -389.25784 129.19765 62.774512 98.795512 226.02294 -389.25784 0 261300 -389.25989 -389.25989 -4.1444303 -0.43068087 1.3588354 -13.361445 -389.25989 0 261400 -389.25996 -389.25996 -0.13853685 -0.00099835723 -0.27449971 -0.14011248 -389.25996 0 261500 -389.25996 -389.25996 0.05328682 0.16935827 -0.14535446 0.13585665 -389.25996 0 261600 -389.25996 -389.25996 0.037993271 0.041143544 0.03552993 0.037306339 -389.25996 0 261700 -389.25996 -389.25996 0.00063593511 0.00060017342 0.00083552852 0.0004721034 -389.25996 0 261800 -389.25996 -389.25996 2.3158717e-05 2.5983162e-05 1.9559188e-05 2.3933801e-05 -389.25996 0 261900 -389.25996 -389.25996 3.1257162e-07 8.8019383e-07 4.4361811e-06 -4.3786601e-06 -389.25996 0 261940 -389.25996 -389.25996 4.0602795e-07 1.4137342e-06 1.4309946e-06 -1.626645e-06 -389.25996 0 Loop time of 0.800971 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257840523 -389.2599623 -389.2599623 Force two-norm initial, final = 0.336605 3.16618e-09 Force max component initial, final = 0.272597 1.96181e-09 Final line search alpha, max atom move = 1 1.96181e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67617 | 0.67617 | 0.67617 | 0.0 | 84.42 Neigh | 0.032945 | 0.032945 | 0.032945 | 0.0 | 4.11 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 2.84 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.0682 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 261940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261940 -389.19062 -389.19062 186.6153 114.15091 114.35777 331.33722 -389.19062 0 262000 -389.19436 -389.19436 -1.1019133 -2.9781074 0.42531574 -0.75294816 -389.19436 0 262100 -389.19443 -389.19443 -1.8431535 -0.96453614 -2.4436925 -2.1212319 -389.19443 0 262200 -389.19443 -389.19443 -1.4752172 -2.1606519 -2.1015951 -0.16340451 -389.19443 0 262300 -389.19444 -389.19444 -0.21350588 1.7144811 -2.7251876 0.37018883 -389.19444 0 262400 -389.19444 -389.19444 0.02109172 0.02685245 0.015858962 0.020563747 -389.19444 0 262500 -389.19444 -389.19444 0.00056479995 0.003371802 0.0010463161 -0.0027237182 -389.19444 0 262562 -389.19444 -389.19444 1.1411505e-05 6.3588843e-06 -5.9226488e-07 2.8467895e-05 -389.19444 0 Loop time of 0.716474 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.190623045 -389.194435303 -389.194435303 Force two-norm initial, final = 0.477237 5.31277e-08 Force max component initial, final = 0.399724 3.43428e-08 Final line search alpha, max atom move = 1 3.43428e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59746 | 0.59746 | 0.59746 | 0.0 | 83.39 Neigh | 0.037952 | 0.037952 | 0.037952 | 0.0 | 5.30 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.91 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.10 Other | | 0.0594 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 74 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 : 262562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262562 -389.12232 -389.12232 242.45885 173.13258 124.34018 429.9038 -389.12232 0 262600 -389.1278 -389.1278 -41.911844 21.20087 -80.818076 -66.118325 -389.1278 0 262700 -389.12819 -389.12819 -0.56433387 0.43361649 -0.44110936 -1.6855087 -389.12819 0 262800 -389.1282 -389.1282 0.62570139 1.95021 0.053232793 -0.12633861 -389.1282 0 262900 -389.1282 -389.1282 0.3165373 0.060688514 0.71342499 0.1754984 -389.1282 0 263000 -389.1282 -389.1282 -0.31075372 -0.73407904 -0.12769788 -0.070484236 -389.1282 0 263100 -389.1282 -389.1282 0.0028307355 0.0030040064 0.0027723779 0.0027158223 -389.1282 0 263200 -389.1282 -389.1282 8.8423619e-07 -1.3728977e-06 2.3621769e-07 3.7893886e-06 -389.1282 0 263300 -389.1282 -389.1282 -3.5722571e-06 -1.7156306e-06 -8.2485419e-07 -8.1762866e-06 -389.1282 0 263400 -389.1282 -389.1282 1.9024046e-10 1.4729078e-08 -9.3846736e-08 7.9688379e-08 -389.1282 0 263458 -389.1282 -389.1282 3.3713455e-10 -1.6413154e-08 8.332269e-09 9.0922888e-09 -389.1282 0 Loop time of 1.02031 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 = -389.122322661 -389.12819748 -389.12819748 Force two-norm initial, final = 0.612902 2.52634e-11 Force max component initial, final = 0.518855 1.98225e-11 Final line search alpha, max atom move = 1 1.98225e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87165 | 0.87165 | 0.87165 | 0.0 | 85.43 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 3.14 Comm | 0.028457 | 0.028457 | 0.028457 | 0.0 | 2.79 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.08701 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 263458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263458 -389.06191 -389.06191 289.70195 233.52603 126.07486 509.50496 -389.06191 0 263500 -389.06918 -389.06918 -63.4041 -126.46656 -9.6632861 -54.082455 -389.06918 0 263600 -389.06976 -389.06976 -0.64758153 -0.14042037 -1.2796096 -0.5227146 -389.06976 0 263700 -389.06977 -389.06977 0.29824403 0.36584351 0.17803301 0.35085558 -389.06977 0 263800 -389.06977 -389.06977 -0.24345422 -1.0772829 0.052786578 0.29413367 -389.06977 0 263900 -389.06977 -389.06977 0.003976314 0.0075031319 0.0049986106 -0.00057280045 -389.06977 0 263981 -389.06977 -389.06977 6.7960153e-05 -0.00041131765 0.00095015239 -0.00033495428 -389.06977 0 Loop time of 0.618881 on 1 procs for 523 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061908234 -389.069769419 -389.069769419 Force two-norm initial, final = 0.726678 1.32414e-06 Force max component initial, final = 0.615286 1.14828e-06 Final line search alpha, max atom move = 1 1.14828e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51859 | 0.51859 | 0.51859 | 0.0 | 83.80 Neigh | 0.028994 | 0.028994 | 0.028994 | 0.0 | 4.68 Comm | 0.01762 | 0.01762 | 0.01762 | 0.0 | 2.85 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.09 Other | | 0.05299 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 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 : 263981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263981 -389.01725 -389.01725 320.45576 286.484 118.26131 556.62197 -389.01725 0 264000 -389.02458 -389.02458 -34.664503 -34.554516 -53.242953 -16.196041 -389.02458 0 264100 -389.02618 -389.02618 -8.6084338 -8.0044755 -9.3959752 -8.4248506 -389.02618 0 264200 -389.02624 -389.02624 0.0054453617 -0.45858254 -2.8834713 3.35839 -389.02624 0 264300 -389.02625 -389.02625 0.36735089 1.152959 -1.346411 1.2955047 -389.02625 0 264400 -389.02625 -389.02625 0.011193441 0.011671258 0.010450418 0.011458646 -389.02625 0 264500 -389.02625 -389.02625 0.00091826313 0.00097597053 0.00087805385 0.00090076501 -389.02625 0 264600 -389.02625 -389.02625 4.2643172e-06 1.0858989e-05 2.013802e-05 -1.8204057e-05 -389.02625 0 264700 -389.02625 -389.02625 -4.3111515e-08 -2.2042968e-07 -2.7428803e-07 3.6538317e-07 -389.02625 0 264782 -389.02625 -389.02625 -1.4612562e-09 -1.7637078e-09 -2.0071304e-09 -6.1293035e-10 -389.02625 0 Loop time of 0.9423 on 1 procs for 801 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 = -389.017247217 -389.026245493 -389.026245493 Force two-norm initial, final = 0.799792 7.52735e-12 Force max component initial, final = 0.672682 2.42792e-12 Final line search alpha, max atom move = 1 2.42792e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76603 | 0.76603 | 0.76603 | 0.0 | 81.29 Neigh | 0.070181 | 0.070181 | 0.070181 | 0.0 | 7.45 Comm | 0.028081 | 0.028081 | 0.028081 | 0.0 | 2.98 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.09 Other | | 0.07695 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 135 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 : 264782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264782 -388.99222 -388.99222 327.57463 321.01877 101.86531 559.83982 -388.99222 0 264800 -388.99894 -388.99894 177.68581 270.76261 246.48803 15.806806 -388.99894 0 264900 -389.00063 -389.00063 -19.513971 -23.57613 -9.7555787 -25.210205 -389.00063 0 265000 -389.00079 -389.00079 10.578435 10.819183 11.374177 9.5419452 -389.00079 0 265100 -389.00079 -389.00079 0.44878981 0.15739012 0.34373205 0.84524727 -389.00079 0 265200 -389.00079 -389.00079 0.011738758 0.0078114195 0.016379622 0.011025232 -389.00079 0 265300 -389.00079 -389.00079 0.00010535861 -0.001610272 -0.00031045672 0.0022368045 -389.00079 0 265400 -389.00079 -389.00079 3.942647e-06 3.9142225e-06 3.2795479e-06 4.6341705e-06 -389.00079 0 265500 -389.00079 -389.00079 -1.9518225e-08 -3.2541479e-08 -2.0181522e-08 -5.8316725e-09 -389.00079 0 265587 -389.00079 -389.00079 1.9644618e-09 2.6188243e-09 4.381533e-10 2.8364078e-09 -389.00079 0 Loop time of 0.914295 on 1 procs for 805 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 = -388.992217121 -389.000791683 -389.000791683 Force two-norm initial, final = 0.815224 6.48468e-12 Force max component initial, final = 0.677141 3.43065e-12 Final line search alpha, max atom move = 1 3.43065e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76571 | 0.76571 | 0.76571 | 0.0 | 83.75 Neigh | 0.044768 | 0.044768 | 0.044768 | 0.0 | 4.90 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 2.83 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.09 Other | | 0.07688 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 87 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 : 265587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265587 -388.98498 -388.98498 307.29268 326.21033 79.813173 515.85454 -388.98498 0 265600 -388.98943 -388.98943 159.8215 165.96563 187.62414 125.87474 -388.98943 0 265700 -388.99161 -388.99161 13.765799 17.154801 14.808804 9.3337904 -388.99161 0 265800 -388.99165 -388.99165 0.97938226 2.7460475 -0.33058827 0.52268751 -388.99165 0 265900 -388.99166 -388.99166 0.48610264 -0.069870369 0.5486537 0.9795246 -388.99166 0 266000 -388.99166 -388.99166 -0.41623726 -0.44237529 -0.39512502 -0.41121147 -388.99166 0 266100 -388.99166 -388.99166 0.23681599 0.27908243 0.20773827 0.22362727 -388.99166 0 266200 -388.99166 -388.99166 0.052448032 -0.020398884 0.18903959 -0.011296608 -388.99166 0 266300 -388.99166 -388.99166 0.031866792 0.050949065 -0.077687741 0.12233905 -388.99166 0 266400 -388.99166 -388.99166 0.0043276754 0.0042957564 0.0045717981 0.0041154716 -388.99166 0 266473 -388.99166 -388.99166 1.8261243e-07 0.0015848989 -7.6933321e-05 -0.0015074177 -388.99166 0 Loop time of 0.986188 on 1 procs for 886 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 = -388.98498366 -388.991657297 -388.991657297 Force two-norm initial, final = 0.764461 2.65687e-06 Force max component initial, final = 0.624471 1.91966e-06 Final line search alpha, max atom move = 1 1.91966e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82431 | 0.82431 | 0.82431 | 0.0 | 83.59 Neigh | 0.049137 | 0.049137 | 0.049137 | 0.0 | 4.98 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 2.93 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.05 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.09 Other | | 0.08247 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 108 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 : 266473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266473 -388.98947 -388.98947 262.78971 299.35269 55.958849 433.05758 -388.98947 0 266500 -388.99293 -388.99293 -36.362569 -42.947503 -44.544337 -21.595865 -388.99293 0 266600 -388.99369 -388.99369 -0.8547845 -0.81578131 -2.737265 0.98869277 -388.99369 0 266700 -388.99371 -388.99371 -0.99330075 -0.66965485 -0.39747003 -1.9127774 -388.99371 0 266800 -388.99371 -388.99371 -0.49387267 -0.54578764 -0.71785781 -0.21797256 -388.99371 0 266900 -388.99371 -388.99371 -0.45634459 -0.38373768 -0.52063374 -0.46466236 -388.99371 0 267000 -388.99371 -388.99371 -0.028567392 -0.029367116 -0.045678199 -0.010656861 -388.99371 0 267100 -388.99371 -388.99371 -0.10296745 -0.11044399 -0.084202612 -0.11425576 -388.99371 0 267200 -388.99371 -388.99371 0.043486239 0.075891002 0.0080953406 0.046472375 -388.99371 0 267300 -388.99371 -388.99371 -2.9970141e-05 -0.00031344011 -4.0414739e-05 0.00026394442 -388.99371 0 267400 -388.99371 -388.99371 2.1024026e-06 -2.2948398e-06 1.5814031e-05 -7.2119831e-06 -388.99371 0 267500 -388.99371 -388.99371 7.2941187e-09 1.2591618e-08 4.3964349e-09 4.8943032e-09 -388.99371 0 267533 -388.99371 -388.99371 -6.1216957e-09 -7.3655758e-09 -7.4545356e-09 -3.5449756e-09 -388.99371 0 Loop time of 1.1866 on 1 procs for 1060 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 = -388.989469528 -388.993712067 -388.993712067 Force two-norm initial, final = 0.655228 2.25568e-11 Force max component initial, final = 0.524637 9.03825e-12 Final line search alpha, max atom move = 1 9.03825e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 85.12 Neigh | 0.039762 | 0.039762 | 0.039762 | 0.0 | 3.35 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 2.84 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.10 Other | | 0.1017 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 267533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267533 -388.99884 -388.99884 201.30399 245.42243 32.950655 325.53889 -388.99884 0 267600 -389.00094 -389.00094 10.478193 18.594541 24.728656 -11.888619 -389.00094 0 267700 -389.00102 -389.00102 -0.15571489 -0.037176766 0.058365381 -0.48833329 -389.00102 0 267800 -389.00102 -389.00102 -0.090507975 -0.12961037 -0.0074464318 -0.13446713 -389.00102 0 267900 -389.00102 -389.00102 -0.50475426 -0.58686673 -0.38682573 -0.54057032 -389.00102 0 268000 -389.00102 -389.00102 -0.00039587316 -0.0027199648 0.00085699297 0.00067535235 -389.00102 0 268100 -389.00102 -389.00102 -8.5278193e-06 0.00019853794 -0.00011826449 -0.00010585691 -389.00102 0 268200 -389.00102 -389.00102 -5.1941624e-08 -6.7717582e-08 -3.3225742e-07 2.4415013e-07 -389.00102 0 268299 -389.00102 -389.00102 -7.4058284e-10 -8.4434212e-10 -1.7400127e-09 3.6260633e-10 -389.00102 0 Loop time of 0.925698 on 1 procs for 766 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 = -388.998839397 -389.001020786 -389.001020786 Force two-norm initial, final = 0.50498 5.72488e-12 Force max component initial, final = 0.394616 2.11049e-12 Final line search alpha, max atom move = 1 2.11049e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7615 | 0.7615 | 0.7615 | 0.0 | 82.26 Neigh | 0.057145 | 0.057145 | 0.057145 | 0.0 | 6.17 Comm | 0.027669 | 0.027669 | 0.027669 | 0.0 | 2.99 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.09 Other | | 0.07838 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 106 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 : 268299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268299 -389.00783 -389.00783 132.27911 174.53988 12.095288 210.20217 -389.00783 0 268300 -389.00786 -389.00786 -49.9591 -23.063124 -127.21857 0.40439311 -389.00786 0 268400 -389.00867 -389.00867 -0.6776093 -0.53624937 5.634618 -7.1311965 -389.00867 0 268500 -389.00867 -389.00867 0.46378171 0.97613205 0.092447121 0.32276596 -389.00867 0 268600 -389.00867 -389.00867 0.43975881 0.31188402 0.79062982 0.21676258 -389.00867 0 268700 -389.00867 -389.00867 0.062920107 -0.087296169 0.080013385 0.19604311 -389.00867 0 268800 -389.00867 -389.00867 0.0033346801 0.0044670698 -0.0031843955 0.008721366 -389.00867 0 268900 -389.00867 -389.00867 -0.0020781035 -0.0038939907 -0.00065593421 -0.0016843858 -389.00867 0 269000 -389.00867 -389.00867 5.0926355e-05 -1.0247559e-05 -3.4333642e-05 0.00019736026 -389.00867 0 269100 -389.00867 -389.00867 2.3672619e-07 2.3262932e-07 2.4021684e-07 2.3733242e-07 -389.00867 0 269198 -389.00867 -389.00867 2.1781538e-08 1.9188334e-08 5.6471718e-08 -1.0315439e-08 -389.00867 0 Loop time of 1.02006 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 = -389.007829571 -389.008672842 -389.008672842 Force two-norm initial, final = 0.336935 8.06553e-11 Force max component initial, final = 0.254913 6.85099e-11 Final line search alpha, max atom move = 1 6.85099e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87527 | 0.87527 | 0.87527 | 0.0 | 85.81 Neigh | 0.02627 | 0.02627 | 0.02627 | 0.0 | 2.58 Comm | 0.028178 | 0.028178 | 0.028178 | 0.0 | 2.76 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.10 Other | | 0.08915 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 269198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269198 -389.01328 -389.01328 60.313477 94.020959 -6.7877942 93.707266 -389.01328 0 269200 -389.01329 -389.01329 -6.9641306 -8.2552353 -2.0979082 -10.539248 -389.01329 0 269300 -389.01344 -389.01344 -5.564655 -5.1409382 -6.1512027 -5.4018242 -389.01344 0 269400 -389.01344 -389.01344 0.0004781921 0.0015817608 0.0066425954 -0.0067897799 -389.01344 0 269500 -389.01344 -389.01344 -0.00018310384 0.0010543216 -0.0013393553 -0.00026427793 -389.01344 0 269600 -389.01344 -389.01344 -7.36817e-06 -6.0390172e-06 -6.0141205e-06 -1.0051372e-05 -389.01344 0 269670 -389.01344 -389.01344 5.3733058e-09 1.3067226e-09 1.0135983e-08 4.677212e-09 -389.01344 0 Loop time of 0.521651 on 1 procs for 472 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 = -389.013284067 -389.013442028 -389.013442028 Force two-norm initial, final = 0.163196 2.54609e-11 Force max component initial, final = 0.114049 1.22975e-11 Final line search alpha, max atom move = 1 1.22975e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44954 | 0.44954 | 0.44954 | 0.0 | 86.18 Neigh | 0.011562 | 0.011562 | 0.011562 | 0.0 | 2.22 Comm | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.74 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.10 Other | | 0.04565 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 269670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269670 -389.01378 -389.01378 -10.761824 11.019488 -23.985691 -19.319269 -389.01378 0 269700 -389.01379 -389.01379 -0.98511716 -1.2203921 -0.60293582 -1.1320235 -389.01379 0 269800 -389.01379 -389.01379 -0.060684794 -0.13437624 0.1806422 -0.22832035 -389.01379 0 269900 -389.01379 -389.01379 0.0030069695 -0.039017013 -0.048718192 0.096756113 -389.01379 0 270000 -389.01379 -389.01379 0.0037306674 0.029106246 -0.0097636079 -0.0081506362 -389.01379 0 270062 -389.01379 -389.01379 -0.0013146886 -0.00016478113 -0.0033114778 -0.00046780669 -389.01379 0 Loop time of 0.429351 on 1 procs for 392 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 = -389.01378092 -389.013791308 -389.013791308 Force two-norm initial, final = 0.0403005 7.78112e-06 Force max component initial, final = 0.0290983 4.01735e-06 Final line search alpha, max atom move = 1 4.01735e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3744 | 0.3744 | 0.3744 | 0.0 | 87.20 Neigh | 0.0047996 | 0.0047996 | 0.0047996 | 0.0 | 1.12 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.73 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.10 Other | | 0.03795 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 270062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270062 -389.00949 -389.00949 -79.682122 -70.931292 -40.643082 -127.47199 -389.00949 0 270100 -389.00978 -389.00978 -18.208631 -6.8423982 -42.157113 -5.6263824 -389.00978 0 270200 -389.00982 -389.00982 -0.99718009 -1.0771725 -0.38550694 -1.5288608 -389.00982 0 270300 -389.00982 -389.00982 -0.11386113 -1.0965103 0.30960026 0.44532663 -389.00982 0 270400 -389.00982 -389.00982 -0.078382885 -0.28276128 0.26631749 -0.21870487 -389.00982 0 270500 -389.00982 -389.00982 0.047018815 0.095654352 -0.035441561 0.080843654 -389.00982 0 270583 -389.00982 -389.00982 -0.0053992073 -0.0028686744 -0.006690009 -0.0066389385 -389.00982 0 Loop time of 0.610165 on 1 procs for 521 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 = -389.009488304 -389.009823642 -389.009823642 Force two-norm initial, final = 0.18766 1.23895e-05 Force max component initial, final = 0.15464 8.1144e-06 Final line search alpha, max atom move = 1 8.1144e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51609 | 0.51609 | 0.51609 | 0.0 | 84.58 Neigh | 0.022253 | 0.022253 | 0.022253 | 0.0 | 3.65 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 2.84 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.11 Other | | 0.05372 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 270583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270583 -389.00211 -389.00211 -146.77293 -149.28207 -57.585366 -233.45135 -389.00211 0 270600 -389.003 -389.003 -2.3191681 -4.061549 -6.3357781 3.4398228 -389.003 0 270700 -389.00326 -389.00326 8.0089235 9.6477421 4.9227767 9.4562518 -389.00326 0 270800 -389.00328 -389.00328 0.69633415 0.55105473 0.83635724 0.70159048 -389.00328 0 270900 -389.00328 -389.00328 -0.1961707 -0.10637307 -0.30050309 -0.18163595 -389.00328 0 271000 -389.00328 -389.00328 -3.0283103e-06 2.6419733e-06 -3.6096607e-06 -8.1172435e-06 -389.00328 0 271100 -389.00328 -389.00328 -4.470347e-07 -7.0918247e-07 -4.3790431e-07 -1.9401731e-07 -389.00328 0 271150 -389.00328 -389.00328 -1.3400496e-08 -1.5235815e-08 -1.4109003e-08 -1.0856669e-08 -389.00328 0 Loop time of 0.663518 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 = -389.0021115 -389.003276012 -389.003276012 Force two-norm initial, final = 0.350304 2.93314e-11 Force max component initial, final = 0.283161 1.84758e-11 Final line search alpha, max atom move = 1 1.84758e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54144 | 0.54144 | 0.54144 | 0.0 | 81.60 Neigh | 0.045779 | 0.045779 | 0.045779 | 0.0 | 6.90 Comm | 0.0199 | 0.0199 | 0.0199 | 0.0 | 3.00 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.10 Other | | 0.05562 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 88 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 : 271150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271150 -388.99503 -388.99503 -211.4053 -219.75476 -75.188475 -339.27267 -388.99503 0 271200 -388.99743 -388.99743 -10.985902 -16.014117 -17.294039 0.35044938 -388.99743 0 271300 -388.99764 -388.99764 0.83459033 -1.0102042 0.98675933 2.5272159 -388.99764 0 271400 -388.99764 -388.99764 0.49377638 0.44939021 0.49998975 0.53194919 -388.99764 0 271500 -388.99765 -388.99765 0.24064816 0.24349721 0.20382204 0.27462524 -388.99765 0 271600 -388.99765 -388.99765 5.3750177e-08 2.8817111e-06 -1.1317383e-05 8.5969224e-06 -388.99765 0 271626 -388.99765 -388.99765 -3.5436158e-05 -4.1399482e-05 -3.3074124e-05 -3.1834867e-05 -388.99765 0 Loop time of 0.553167 on 1 procs for 476 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 = -388.995031019 -388.997645046 -388.997645046 Force two-norm initial, final = 0.508923 8.27692e-08 Force max component initial, final = 0.411392 5.01823e-08 Final line search alpha, max atom move = 1 5.01823e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45742 | 0.45742 | 0.45742 | 0.0 | 82.69 Neigh | 0.03066 | 0.03066 | 0.03066 | 0.0 | 5.54 Comm | 0.016272 | 0.016272 | 0.016272 | 0.0 | 2.94 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.04819 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 61 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 : 271626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271626 -388.99343 -388.99343 -273.12524 -278.98112 -94.502024 -445.89259 -388.99343 0 271700 -388.99803 -388.99803 -24.389862 -42.728579 -17.601978 -12.839028 -388.99803 0 271800 -388.99824 -388.99824 3.850302 4.7064458 1.2687586 5.5757017 -388.99824 0 271900 -388.99824 -388.99824 0.72796456 1.823967 0.10845699 0.25146973 -388.99824 0 272000 -388.99824 -388.99824 -1.2489448 -1.3254283 -1.5082752 -0.91313089 -388.99824 0 272100 -388.99824 -388.99824 0.019735751 0.11922154 -0.06118048 0.001166193 -388.99824 0 272200 -388.99824 -388.99824 0.0057494204 0.0051131819 0.0078944441 0.0042406353 -388.99824 0 272300 -388.99824 -388.99824 3.7170681e-05 2.0190254e-05 3.887569e-05 5.2446099e-05 -388.99824 0 272400 -388.99824 -388.99824 1.0752849e-08 1.0996681e-07 -1.4591122e-07 6.8202961e-08 -388.99824 0 272500 -388.99824 -388.99824 -1.3200588e-09 -1.4427727e-08 -1.6663667e-10 1.0634187e-08 -388.99824 0 272545 -388.99824 -388.99824 1.4688421e-09 -7.5406461e-09 5.0679649e-09 6.8792075e-09 -388.99824 0 Loop time of 1.01547 on 1 procs for 919 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 = -388.99343241 -388.998244885 -388.998244885 Force two-norm initial, final = 0.661807 1.43767e-11 Force max component initial, final = 0.540425 9.13471e-12 Final line search alpha, max atom move = 1 9.13471e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85336 | 0.85336 | 0.85336 | 0.0 | 84.04 Neigh | 0.044687 | 0.044687 | 0.044687 | 0.0 | 4.40 Comm | 0.02947 | 0.02947 | 0.02947 | 0.0 | 2.90 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.10 Other | | 0.08679 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 88 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 : 272545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272545 -389.00413 -389.00413 -329.05671 -321.53522 -115.71909 -549.91581 -389.00413 0 272600 -389.01125 -389.01125 231.82548 203.55215 237.20205 254.72223 -389.01125 0 272700 -389.01173 -389.01173 2.0921571 7.6719366 1.9081089 -3.3035743 -389.01173 0 272800 -389.01175 -389.01175 0.20330166 1.3932342 0.077186435 -0.86051569 -389.01175 0 272900 -389.01176 -389.01176 0.83532315 1.061308 -1.4717966 2.9164581 -389.01176 0 273000 -389.01176 -389.01176 0.015682259 -0.017641763 0.039531222 0.025157318 -389.01176 0 273100 -389.01176 -389.01176 0.0024421216 0.00087917225 0.0020849064 0.0043622861 -389.01176 0 273200 -389.01176 -389.01176 0.006569126 0.01703474 -0.0047011301 0.0073737685 -389.01176 0 273300 -389.01176 -389.01176 -0.0044729058 -0.0047018611 -0.0049516573 -0.0037651988 -389.01176 0 273400 -389.01176 -389.01176 1.4228381e-06 7.5833567e-07 2.0231463e-06 1.4870325e-06 -389.01176 0 273500 -389.01176 -389.01176 -2.0449144e-11 1.9251027e-09 -2.1690598e-10 -1.7695442e-09 -389.01176 0 273513 -389.01176 -389.01176 2.3366164e-09 3.0117039e-09 1.8040645e-09 2.1940806e-09 -389.01176 0 Loop time of 1.06844 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 = -389.004125126 -389.011758007 -389.011758007 Force two-norm initial, final = 0.802419 6.1548e-12 Force max component initial, final = 0.666071 3.64534e-12 Final line search alpha, max atom move = 1 3.64534e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8831 | 0.8831 | 0.8831 | 0.0 | 82.65 Neigh | 0.063524 | 0.063524 | 0.063524 | 0.0 | 5.95 Comm | 0.031803 | 0.031803 | 0.031803 | 0.0 | 2.98 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.09 Other | | 0.08883 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273513 -389.03417 -389.03417 -370.32777 -338.73163 -135.52982 -636.72185 -389.03417 0 273600 -389.0442 -389.0442 6.2606652 12.067762 23.999289 -17.285055 -389.0442 0 273700 -389.04435 -389.04435 0.45916913 0.6747157 0.18459457 0.51819712 -389.04435 0 273800 -389.04436 -389.04436 1.2368844 0.6668557 1.7395379 1.3042595 -389.04436 0 273900 -389.04436 -389.04436 -0.78492015 -0.74866922 -2.321762 0.71567074 -389.04436 0 274000 -389.04436 -389.04436 1.2257648 1.6950225 0.83919139 1.1430806 -389.04436 0 274100 -389.04436 -389.04436 -0.25873376 -0.35624507 -0.61273882 0.19278262 -389.04436 0 274200 -389.04436 -389.04436 -0.08416629 -0.5569191 -0.0090095382 0.31342977 -389.04436 0 274300 -389.04436 -389.04436 -0.13558197 -0.23427261 -0.074631412 -0.097841885 -389.04436 0 274400 -389.04436 -389.04436 -0.0091323114 0.023769235 -0.029133899 -0.02203227 -389.04436 0 274500 -389.04436 -389.04436 -0.0038767562 -0.0039693394 -0.0037890827 -0.0038718465 -389.04436 0 274600 -389.04436 -389.04436 8.7238995e-07 2.5623924e-06 -2.4944511e-07 3.0422253e-07 -389.04436 0 274700 -389.04436 -389.04436 7.2310998e-08 7.7856576e-08 7.8543876e-08 6.0532542e-08 -389.04436 0 274717 -389.04436 -389.04436 -2.6189878e-10 3.4592138e-10 6.5320531e-10 -1.784823e-09 -389.04436 0 Loop time of 1.34395 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 = -389.034172003 -389.044362658 -389.044362658 Force two-norm initial, final = 0.910435 1.05143e-11 Force max component initial, final = 0.770572 2.52904e-12 Final line search alpha, max atom move = 1 2.52904e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 84.23 Neigh | 0.057222 | 0.057222 | 0.057222 | 0.0 | 4.26 Comm | 0.03866 | 0.03866 | 0.03866 | 0.0 | 2.88 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.09 Other | | 0.1145 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 113 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 : 274717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274717 -389.0873 -389.0873 -386.70638 -324.09921 -148.83497 -687.18495 -389.0873 0 274800 -389.09822 -389.09822 -43.156654 -44.415587 -51.040377 -34.014 -389.09822 0 274900 -389.09848 -389.09848 3.0942958 -2.4561204 5.8669724 5.8720355 -389.09848 0 275000 -389.09848 -389.09848 1.5618881 3.4440589 1.7356341 -0.49402856 -389.09848 0 275100 -389.09848 -389.09848 0.30540512 -0.011299098 -1.4829256 2.41044 -389.09848 0 275200 -389.09848 -389.09848 0.69624409 -0.19798997 0.62255623 1.664166 -389.09848 0 275300 -389.09848 -389.09848 0.42803075 0.1184313 0.74751926 0.41814167 -389.09848 0 275400 -389.09848 -389.09848 0.19197896 0.23991778 0.49417669 -0.15815759 -389.09848 0 275500 -389.09848 -389.09848 0.0039559847 -0.018517765 0.015231694 0.015154025 -389.09848 0 275600 -389.09848 -389.09848 7.4240546e-05 0.0010884202 -0.00082694483 -3.8753773e-05 -389.09848 0 275700 -389.09848 -389.09848 1.5522968e-06 2.7787728e-06 1.076229e-05 -8.8841724e-06 -389.09848 0 275800 -389.09848 -389.09848 -2.7508492e-07 -2.9931721e-07 -2.5835553e-07 -2.6758201e-07 -389.09848 0 275900 -389.09848 -389.09848 1.0420916e-09 -2.9597196e-09 1.3575976e-10 5.9502346e-09 -389.09848 0 275999 -389.09848 -389.09848 2.5829904e-09 4.6678575e-09 -4.0667898e-11 3.1217817e-09 -389.09848 0 Loop time of 1.45232 on 1 procs for 1282 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.087296108 -389.098482873 -389.098482873 Force two-norm initial, final = 0.961642 6.97847e-12 Force max component initial, final = 0.830852 5.63848e-12 Final line search alpha, max atom move = 1 5.63848e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 85.13 Neigh | 0.047243 | 0.047243 | 0.047243 | 0.0 | 3.25 Comm | 0.041315 | 0.041315 | 0.041315 | 0.0 | 2.84 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.10 Other | | 0.1258 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 88 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 : 275999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275999 -389.16057 -389.16057 -373.72625 -279.93186 -151.51739 -689.72951 -389.16057 0 276000 -389.16078 -389.16078 107.24189 171.9335 254.79166 -104.99949 -389.16078 0 276100 -389.17067 -389.17067 -7.7836127 -13.422427 9.4937879 -19.422198 -389.17067 0 276200 -389.17075 -389.17075 2.3737722 0.78826629 2.4830229 3.8500275 -389.17075 0 276300 -389.17075 -389.17075 1.4910592 2.4173531 0.047448958 2.0083756 -389.17075 0 276400 -389.17075 -389.17075 -0.036137312 -0.048388876 -0.027953004 -0.032070055 -389.17075 0 276500 -389.17075 -389.17075 -0.075956491 -0.069758353 -0.087366849 -0.070744273 -389.17075 0 276600 -389.17075 -389.17075 -8.794845e-05 -9.7778501e-05 -0.00018585931 1.9792456e-05 -389.17075 0 276700 -389.17075 -389.17075 8.6306962e-06 7.3610545e-06 8.4344917e-06 1.0096542e-05 -389.17075 0 276800 -389.17075 -389.17075 8.7508539e-09 1.2641565e-08 5.3280289e-09 8.2829682e-09 -389.17075 0 276828 -389.17075 -389.17075 -1.9002182e-08 -1.8530008e-08 -2.2911732e-08 -1.5564805e-08 -389.17075 0 Loop time of 0.914391 on 1 procs for 829 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 = -389.1605728 -389.170749304 -389.170749304 Force two-norm initial, final = 0.944415 4.94396e-11 Force max component initial, final = 0.833129 2.76496e-11 Final line search alpha, max atom move = 1 2.76496e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75106 | 0.75106 | 0.75106 | 0.0 | 82.14 Neigh | 0.059534 | 0.059534 | 0.059534 | 0.0 | 6.51 Comm | 0.027266 | 0.027266 | 0.027266 | 0.0 | 2.98 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.09 Other | | 0.07553 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 127 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276828 -389.24515 -389.24515 -336.32979 -219.6448 -142.56674 -646.77783 -389.24515 0 276900 -389.25288 -389.25288 -15.536523 -15.644154 -14.034493 -16.930923 -389.25288 0 277000 -389.25306 -389.25306 -1.9524814 -3.4650842 -5.214128 2.8217681 -389.25306 0 277100 -389.25306 -389.25306 -0.96639409 -1.0685248 -0.9886296 -0.8420279 -389.25306 0 277200 -389.25306 -389.25306 -0.10003756 -0.12331618 -0.008137525 -0.16865899 -389.25306 0 277300 -389.25306 -389.25306 0.26478401 0.31751128 0.24289392 0.23394684 -389.25306 0 277400 -389.25306 -389.25306 -0.03897287 -0.058800861 0.020881457 -0.078999204 -389.25306 0 277500 -389.25306 -389.25306 -0.0072310338 -0.01334891 -0.067267959 0.058923768 -389.25306 0 277524 -389.25306 -389.25306 -0.0058194847 -0.016599821 -0.031145376 0.030286743 -389.25306 0 Loop time of 0.775075 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 = -389.245147856 -389.253064153 -389.253064153 Force two-norm initial, final = 0.867764 8.24595e-05 Force max component initial, final = 0.780578 3.75606e-05 Final line search alpha, max atom move = 1 3.75606e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63689 | 0.63689 | 0.63689 | 0.0 | 82.17 Neigh | 0.050192 | 0.050192 | 0.050192 | 0.0 | 6.48 Comm | 0.023065 | 0.023065 | 0.023065 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.10 Other | | 0.06405 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 113 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277524 -389.33007 -389.33007 -285.02854 -160.19669 -124.13462 -570.75431 -389.33007 0 277600 -389.33537 -389.33537 -3.9019925 6.0577648 -6.5160842 -11.247658 -389.33537 0 277700 -389.33548 -389.33548 -1.1306185 -2.6499662 -0.82989931 0.088010083 -389.33548 0 277800 -389.33549 -389.33549 -1.8828914 -0.75528457 -4.2342121 -0.65917757 -389.33549 0 277900 -389.33549 -389.33549 -2.9910848 -6.0726995 -0.14206743 -2.7584875 -389.33549 0 278000 -389.3355 -389.3355 -0.10411355 -0.11051874 -0.10607033 -0.09575158 -389.3355 0 278100 -389.3355 -389.3355 9.1520403e-05 9.9095341e-05 0.00012821259 4.7253275e-05 -389.3355 0 278179 -389.3355 -389.3355 -2.0711822e-05 -2.262373e-05 -1.9557312e-05 -1.9954425e-05 -389.3355 0 Loop time of 0.765986 on 1 procs for 655 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 = -389.330073183 -389.335495981 -389.335495981 Force two-norm initial, final = 0.752626 4.56749e-08 Force max component initial, final = 0.688345 2.72655e-08 Final line search alpha, max atom move = 1 2.72655e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61717 | 0.61717 | 0.61717 | 0.0 | 80.57 Neigh | 0.06137 | 0.06137 | 0.06137 | 0.0 | 8.01 Comm | 0.023317 | 0.023317 | 0.023317 | 0.0 | 3.04 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06325 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 124 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 : 278179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278179 -389.40558 -389.40558 -229.8402 -114.14569 -99.560276 -475.81465 -389.40558 0 278200 -389.40824 -389.40824 -45.424837 -44.456209 -33.733431 -58.08487 -389.40824 0 278300 -389.40884 -389.40884 -8.4823676 -62.000842 35.928699 0.62503942 -389.40884 0 278400 -389.40887 -389.40887 0.14607053 1.0215923 -0.14693463 -0.43644613 -389.40887 0 278500 -389.40887 -389.40887 0.0032814502 0.021315941 0.0032576731 -0.014729263 -389.40887 0 278579 -389.40887 -389.40887 1.9434619e-07 2.7562127e-06 7.059261e-06 -9.2324351e-06 -389.40887 0 Loop time of 0.450258 on 1 procs for 400 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 = -389.405576052 -389.40887241 -389.40887241 Force two-norm initial, final = 0.619077 5.64582e-08 Force max component initial, final = 0.573535 1.52057e-08 Final line search alpha, max atom move = 1 1.52057e-08 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36664 | 0.36664 | 0.36664 | 0.0 | 81.43 Neigh | 0.032444 | 0.032444 | 0.032444 | 0.0 | 7.21 Comm | 0.013403 | 0.013403 | 0.013403 | 0.0 | 2.98 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.09 Other | | 0.03728 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 278579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278579 -389.46453 -389.46453 -176.42894 -86.091345 -72.309024 -370.88646 -389.46453 0 278600 -389.46597 -389.46597 -6.9620578 -8.5979621 -13.228585 0.94037342 -389.46597 0 278700 -389.4662 -389.4662 8.7202639 9.4125169 16.400529 0.34774582 -389.4662 0 278800 -389.46623 -389.46623 6.0236222 1.3882648 7.4071344 9.2754674 -389.46623 0 278900 -389.46625 -389.46625 2.5284629 6.5243664 1.1201391 -0.059116851 -389.46625 0 279000 -389.46626 -389.46626 -0.39015337 -0.35811037 -0.4493987 -0.36295104 -389.46626 0 279100 -389.46626 -389.46626 -0.17393199 -0.28915549 -0.0045509984 -0.22808946 -389.46626 0 279200 -389.46626 -389.46626 -0.26571849 -0.52658923 0.074464467 -0.3450307 -389.46626 0 279300 -389.46626 -389.46626 -0.062549434 0.0081145072 -0.13120171 -0.064561101 -389.46626 0 279400 -389.46626 -389.46626 -0.0018597781 -0.001908854 -0.0019839973 -0.001686483 -389.46626 0 279500 -389.46626 -389.46626 -0.00020989025 -0.00031132122 -3.3960674e-05 -0.00028438885 -389.46626 0 279513 -389.46626 -389.46626 4.4197828e-06 1.0209043e-05 -3.483102e-06 6.533407e-06 -389.46626 0 Loop time of 1.11168 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464527522 -389.466256297 -389.466256297 Force two-norm initial, final = 0.478557 3.28752e-08 Force max component initial, final = 0.446878 1.22958e-08 Final line search alpha, max atom move = 1 1.22958e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89723 | 0.89723 | 0.89723 | 0.0 | 80.71 Neigh | 0.086354 | 0.086354 | 0.086354 | 0.0 | 7.77 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 3.11 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.09 Other | | 0.09234 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279513 -389.50263 -389.50263 -123.49747 -67.460469 -45.00867 -258.02328 -389.50263 0 279600 -389.50331 -389.50331 -5.954972 -13.621148 0.53860113 -4.7823695 -389.50331 0 279700 -389.50333 -389.50333 -0.87178667 -1.9016101 0.039678007 -0.75342794 -389.50333 0 279800 -389.50333 -389.50333 -0.47186459 -0.039877722 -0.96125861 -0.41445744 -389.50333 0 279900 -389.50333 -389.50333 -0.1088152 -0.15845723 -0.091208398 -0.076779989 -389.50333 0 280000 -389.50333 -389.50333 -0.0040645769 -0.0084508681 -0.017329381 0.013586519 -389.50333 0 280100 -389.50333 -389.50333 -0.0010656389 0.0046010435 -0.0058833539 -0.0019146061 -389.50333 0 280200 -389.50333 -389.50333 -0.0002076797 0.00023436628 0.00034816555 -0.0012055709 -389.50333 0 280232 -389.50333 -389.50333 -3.608822e-06 2.1552567e-05 4.9241195e-05 -8.1620229e-05 -389.50333 0 Loop time of 0.803127 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 = energy tolerance Energy initial, next-to-last, final = -389.502632459 -389.503333192 -389.503333192 Force two-norm initial, final = 0.332024 2.78311e-07 Force max component initial, final = 0.310802 9.83261e-08 Final line search alpha, max atom move = 1 9.83261e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67989 | 0.67989 | 0.67989 | 0.0 | 84.66 Neigh | 0.029892 | 0.029892 | 0.029892 | 0.0 | 3.72 Comm | 0.023341 | 0.023341 | 0.023341 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.09 Other | | 0.0691 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 280232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280232 -389.51825 -389.51825 -70.305064 -48.229082 -19.959563 -142.72655 -389.51825 0 280300 -389.5184 -389.5184 22.472586 25.652679 30.850562 10.914516 -389.5184 0 280400 -389.51841 -389.51841 0.13159763 0.17259367 0.04368258 0.17851663 -389.51841 0 280500 -389.51841 -389.51841 0.24120853 -0.03255575 0.55442518 0.20175615 -389.51841 0 280600 -389.51841 -389.51841 -0.15682303 -0.13779118 -0.18855787 -0.14412005 -389.51841 0 280700 -389.51841 -389.51841 -0.027089458 -0.0097233354 0.010933542 -0.082478581 -389.51841 0 280800 -389.51841 -389.51841 -9.9675556e-05 -0.00043724971 -0.00031945378 0.00045767682 -389.51841 0 280900 -389.51841 -389.51841 1.8829107e-05 1.8689994e-05 1.956267e-05 1.8234656e-05 -389.51841 0 280911 -389.51841 -389.51841 -1.2575302e-05 -1.4836297e-05 -1.448673e-05 -8.4028795e-06 -389.51841 0 Loop time of 0.752013 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 = -389.51824955 -389.518407206 -389.518407206 Force two-norm initial, final = 0.184804 2.82186e-08 Force max component initial, final = 0.171889 1.78656e-08 Final line search alpha, max atom move = 1 1.78656e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64194 | 0.64194 | 0.64194 | 0.0 | 85.36 Neigh | 0.02238 | 0.02238 | 0.02238 | 0.0 | 2.98 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 2.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.06549 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 280911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280911 -389.51224 -389.51224 -14.928777 -19.386815 1.6621274 -27.061644 -389.51224 0 281000 -389.51226 -389.51226 -0.001777561 0.0013079336 -0.0028416961 -0.0037989207 -389.51226 0 281100 -389.51226 -389.51226 -0.00021148 0.0013422559 -0.00048764102 -0.0014890549 -389.51226 0 281200 -389.51226 -389.51226 -0.00099217009 -0.00072679079 -0.0017229998 -0.0005267197 -389.51226 0 281300 -389.51226 -389.51226 -2.1766572e-06 -3.3041101e-05 1.5102728e-05 1.1408402e-05 -389.51226 0 281400 -389.51226 -389.51226 -3.4046114e-08 -2.496733e-08 -6.2111425e-08 -1.5059587e-08 -389.51226 0 281429 -389.51226 -389.51226 3.8714941e-09 4.2595793e-09 3.6750618e-09 3.679841e-09 -389.51226 0 Loop time of 0.573242 on 1 procs for 518 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 = -389.51224208 -389.512255943 -389.512255943 Force two-norm initial, final = 0.0426544 1.10748e-11 Force max component initial, final = 0.0325876 5.12936e-12 Final line search alpha, max atom move = 1 5.12936e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50259 | 0.50259 | 0.50259 | 0.0 | 87.67 Neigh | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 0.42 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 2.75 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.05178 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 281429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281429 -389.48753 -389.48753 38.871528 16.170356 18.061806 82.382424 -389.48753 0 281500 -389.48772 -389.48772 1.4549677 1.969141 1.8578427 0.53791947 -389.48772 0 281600 -389.48772 -389.48772 0.081868729 0.11535991 -0.16354105 0.29378733 -389.48772 0 281700 -389.48772 -389.48772 0.04923836 -0.044818123 -0.062644381 0.25517758 -389.48772 0 281800 -389.48772 -389.48772 9.9817696e-05 0.0030476635 0.016421429 -0.019169639 -389.48772 0 281900 -389.48772 -389.48772 -0.0024255749 -0.00018241627 0.0020542238 -0.0091485321 -389.48772 0 282000 -389.48772 -389.48772 -5.1082726e-07 4.1877126e-06 8.8959645e-06 -1.4616159e-05 -389.48772 0 282005 -389.48772 -389.48772 0.00011578889 0.00010898106 0.00012590931 0.00011247631 -389.48772 0 Loop time of 0.642854 on 1 procs for 576 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 = -389.487534963 -389.487717721 -389.487717721 Force two-norm initial, final = 0.112392 2.42211e-07 Force max component initial, final = 0.099203 1.51629e-07 Final line search alpha, max atom move = 1 1.51629e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54447 | 0.54447 | 0.54447 | 0.0 | 84.70 Neigh | 0.024155 | 0.024155 | 0.024155 | 0.0 | 3.76 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.05509 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 282005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282005 -389.4448 -389.4448 126.5292 51.833979 67.263883 260.48975 -389.4448 0 282100 -389.44561 -389.44561 -1.569368 -1.6105926 -1.9522794 -1.145232 -389.44561 0 282200 -389.44562 -389.44562 0.34357209 0.37161888 0.97393702 -0.31483964 -389.44562 0 282300 -389.44562 -389.44562 0.009158 0.41204715 -0.42879415 0.044221008 -389.44562 0 282400 -389.44562 -389.44562 -0.0004005887 -0.003289305 -0.011062193 0.013149732 -389.44562 0 282500 -389.44562 -389.44562 -0.0022033264 -0.001892708 -0.0027974565 -0.0019198148 -389.44562 0 282565 -389.44562 -389.44562 5.8772683e-06 2.2377643e-05 -8.2978941e-05 7.8233102e-05 -389.44562 0 Loop time of 0.649371 on 1 procs for 560 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 = -389.444804123 -389.445619616 -389.445619616 Force two-norm initial, final = 0.338046 1.45863e-07 Force max component initial, final = 0.313695 9.99503e-08 Final line search alpha, max atom move = 1 9.99503e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54359 | 0.54359 | 0.54359 | 0.0 | 83.71 Neigh | 0.03053 | 0.03053 | 0.03053 | 0.0 | 4.70 Comm | 0.019279 | 0.019279 | 0.019279 | 0.0 | 2.97 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.10 Other | | 0.05522 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 282565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282565 -389.40122 -389.40122 97.753069 64.865439 26.54389 201.84988 -389.40122 0 282600 -389.40195 -389.40195 -21.830377 -0.0061128091 -16.432259 -49.052759 -389.40195 0 282700 -389.402 -389.402 0.08371117 0.30947933 -0.039406966 -0.018938857 -389.402 0 282800 -389.402 -389.402 0.24478688 0.031949233 0.43011349 0.27229793 -389.402 0 282900 -389.402 -389.402 0.02428783 0.029427146 0.025447801 0.017988543 -389.402 0 282948 -389.402 -389.402 -6.9811376e-05 -0.0024876798 0.0051279407 -0.0028496949 -389.402 0 Loop time of 0.439387 on 1 procs for 383 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 = -389.401217148 -389.402001109 -389.402001109 Force two-norm initial, final = 0.269972 7.72917e-06 Force max component initial, final = 0.243126 6.17804e-06 Final line search alpha, max atom move = 1 6.17804e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36596 | 0.36596 | 0.36596 | 0.0 | 83.29 Neigh | 0.0228 | 0.0228 | 0.0228 | 0.0 | 5.19 Comm | 0.012885 | 0.012885 | 0.012885 | 0.0 | 2.93 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.03726 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 282948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282948 -389.3501 -389.3501 136.43877 99.929709 30.844068 278.54252 -389.3501 0 283000 -389.35133 -389.35133 45.279617 11.13567 83.979904 40.723275 -389.35133 0 283100 -389.35141 -389.35141 1.457978 0.93491849 0.80277029 2.6362452 -389.35141 0 283200 -389.35141 -389.35141 0.14532333 0.32219915 0.13340675 -0.019635914 -389.35141 0 283300 -389.35141 -389.35141 0.016716392 -0.060435391 0.13886652 -0.028281948 -389.35141 0 283400 -389.35141 -389.35141 -0.031956731 -0.026450801 -0.036124905 -0.033294488 -389.35141 0 283500 -389.35141 -389.35141 0.00015981908 0.00016518727 0.00013365623 0.00018061373 -389.35141 0 283527 -389.35141 -389.35141 -0.00024583359 -0.00021815052 -0.00019687107 -0.00032247917 -389.35141 0 Loop time of 0.664177 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 = -389.350101717 -389.351410092 -389.351410092 Force two-norm initial, final = 0.371652 5.52428e-07 Force max component initial, final = 0.335557 3.88446e-07 Final line search alpha, max atom move = 1 3.88446e-07 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5663 | 0.5663 | 0.5663 | 0.0 | 85.26 Neigh | 0.020014 | 0.020014 | 0.020014 | 0.0 | 3.01 Comm | 0.018868 | 0.018868 | 0.018868 | 0.0 | 2.84 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.05823 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 283527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283527 -389.29785 -389.29785 165.66807 129.69281 31.895835 335.41555 -389.29785 0 283600 -389.29956 -389.29956 -5.0375184 -5.2888759 -4.2728474 -5.5508319 -389.29956 0 283700 -389.29961 -389.29961 0.017671399 0.13235893 0.050702766 -0.1300475 -389.29961 0 283800 -389.29961 -389.29961 -0.0010145833 -0.018088472 0.00085169097 0.014193031 -389.29961 0 283900 -389.29961 -389.29961 -0.019364055 -0.028558635 -0.0053704833 -0.024163047 -389.29961 0 284000 -389.29961 -389.29961 7.8348112e-05 0.00013730796 9.2962163e-05 4.7742089e-06 -389.29961 0 284028 -389.29961 -389.29961 6.4086299e-07 -7.9953778e-06 1.6405065e-05 -6.4870983e-06 -389.29961 0 Loop time of 0.592868 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 = -389.297845221 -389.299610573 -389.299610573 Force two-norm initial, final = 0.447909 2.37553e-08 Force max component initial, final = 0.404168 1.97774e-08 Final line search alpha, max atom move = 1 1.97774e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47412 | 0.47412 | 0.47412 | 0.0 | 79.97 Neigh | 0.051558 | 0.051558 | 0.051558 | 0.0 | 8.70 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 3.07 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04834 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 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 : 284028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284028 -389.24977 -389.24977 183.00387 150.05577 30.698093 368.25774 -389.24977 0 284100 -389.25174 -389.25174 -23.192886 -14.864244 -32.939663 -21.774752 -389.25174 0 284200 -389.25179 -389.25179 0.81007658 0.59905181 1.056833 0.77434497 -389.25179 0 284300 -389.25179 -389.25179 0.73452699 -0.84587252 2.2239354 0.82551809 -389.25179 0 284400 -389.25179 -389.25179 -0.055724248 0.98110921 -1.3750232 0.22674124 -389.25179 0 284500 -389.25179 -389.25179 -0.0050300594 0.065311058 -0.05489525 -0.025505986 -389.25179 0 284600 -389.25179 -389.25179 4.1459143e-05 7.2143125e-05 8.3580556e-05 -3.1346251e-05 -389.25179 0 284681 -389.25179 -389.25179 -2.3616378e-07 1.2430741e-07 1.4997359e-07 -9.8277234e-07 -389.25179 0 Loop time of 0.759322 on 1 procs for 653 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 = -389.249772799 -389.251788602 -389.251788602 Force two-norm initial, final = 0.492312 1.22739e-09 Force max component initial, final = 0.443876 1.18443e-09 Final line search alpha, max atom move = 1 1.18443e-09 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6327 | 0.6327 | 0.6327 | 0.0 | 83.32 Neigh | 0.037717 | 0.037717 | 0.037717 | 0.0 | 4.97 Comm | 0.022138 | 0.022138 | 0.022138 | 0.0 | 2.92 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06592 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 284681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284681 -389.20991 -389.20991 186.128 156.58367 28.359294 373.44105 -389.20991 0 284700 -389.21138 -389.21138 142.97598 123.32913 104.52134 201.07748 -389.21138 0 284800 -389.21186 -389.21186 4.6239422 4.9929571 7.4933294 1.3855402 -389.21186 0 284900 -389.21186 -389.21186 0.053273898 0.069391646 0.14061046 -0.050180417 -389.21186 0 285000 -389.21187 -389.21187 -0.043741698 -0.11260829 -0.090389032 0.071772223 -389.21187 0 285061 -389.21187 -389.21187 -0.0020176773 -0.00056737779 -0.0030396472 -0.0024460067 -389.21187 0 Loop time of 0.455368 on 1 procs for 380 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 = -389.209913419 -389.211865225 -389.211865225 Force two-norm initial, final = 0.498932 5.378e-06 Force max component initial, final = 0.450282 3.66737e-06 Final line search alpha, max atom move = 1 3.66737e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36088 | 0.36088 | 0.36088 | 0.0 | 79.25 Neigh | 0.042973 | 0.042973 | 0.042973 | 0.0 | 9.44 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 3.09 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.09 Other | | 0.03691 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 285061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285061 -389.18053 -389.18053 173.24701 145.11497 25.685881 348.94019 -389.18053 0 285100 -389.18184 -389.18184 -29.972606 -30.662269 -38.79459 -20.460959 -389.18184 0 285200 -389.18209 -389.18209 2.5269295 2.2739947 3.0264037 2.2803899 -389.18209 0 285300 -389.18209 -389.18209 -0.10492373 -1.0999364 2.3976425 -1.6124773 -389.18209 0 285400 -389.18209 -389.18209 6.5872599e-05 -1.5756405e-05 -0.00019308207 0.00040645627 -389.18209 0 285500 -389.18209 -389.18209 1.3618594e-07 3.6780447e-06 3.2814534e-06 -6.5509404e-06 -389.18209 0 285600 -389.18209 -389.18209 -1.5325646e-08 -1.9252253e-08 -1.6022371e-08 -1.0702315e-08 -389.18209 0 285605 -389.18209 -389.18209 1.7017802e-08 6.3023222e-08 2.9580798e-08 -4.1550613e-08 -389.18209 0 Loop time of 0.6038 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18053144 -389.18208924 -389.18208924 Force two-norm initial, final = 0.463744 1.00474e-10 Force max component initial, final = 0.420897 7.60372e-11 Final line search alpha, max atom move = 1 7.60372e-11 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50067 | 0.50067 | 0.50067 | 0.0 | 82.92 Neigh | 0.034306 | 0.034306 | 0.034306 | 0.0 | 5.68 Comm | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.92 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05051 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 285605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285605 -389.16212 -389.16212 144.24873 113.46571 22.97365 296.30684 -389.16212 0 285700 -389.16308 -389.16308 -4.8286703 -13.333971 -4.4251003 3.2730598 -389.16308 0 285800 -389.16309 -389.16309 -0.16644335 -0.83911146 -0.074086561 0.41386798 -389.16309 0 285900 -389.16309 -389.16309 -0.034532719 -0.09812121 -0.024364091 0.018887142 -389.16309 0 286000 -389.16309 -389.16309 0.00018093339 0.00049186557 0.00043110287 -0.00038016826 -389.16309 0 286100 -389.16309 -389.16309 -7.4972637e-07 5.6366809e-06 3.1691869e-06 -1.1055047e-05 -389.16309 0 286200 -389.16309 -389.16309 -3.5919856e-07 1.8500086e-06 1.6424649e-06 -4.5700693e-06 -389.16309 0 286300 -389.16309 -389.16309 -1.3455997e-08 -4.6450233e-08 9.4642108e-08 -8.8559865e-08 -389.16309 0 286400 -389.16309 -389.16309 -2.6908502e-09 1.1516682e-08 -6.5958213e-09 -1.2993411e-08 -389.16309 0 286402 -389.16309 -389.16309 -3.8908989e-10 -3.4043065e-10 -7.3274958e-11 -7.5356407e-10 -389.16309 0 Loop time of 0.87017 on 1 procs for 797 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 = -389.162122044 -389.16308653 -389.16308653 Force two-norm initial, final = 0.387916 3.52147e-12 Force max component initial, final = 0.357536 9.0919e-13 Final line search alpha, max atom move = 1 9.0919e-13 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74327 | 0.74327 | 0.74327 | 0.0 | 85.42 Neigh | 0.027042 | 0.027042 | 0.027042 | 0.0 | 3.11 Comm | 0.024302 | 0.024302 | 0.024302 | 0.0 | 2.79 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.0745 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 286402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286402 -389.15402 -389.15402 103.94094 65.783735 20.882472 225.15662 -389.15402 0 286500 -389.15444 -389.15444 -0.94172118 1.6575628 -1.7186311 -2.7640952 -389.15444 0 286600 -389.15444 -389.15444 -0.013798766 0.02329185 -0.10778255 0.043094397 -389.15444 0 286700 -389.15444 -389.15444 -0.00051903378 -0.00034410466 -4.3005554e-05 -0.0011699911 -389.15444 0 286759 -389.15444 -389.15444 -3.3319875e-06 -0.00086715066 0.00045241429 0.00040474041 -389.15444 0 Loop time of 0.388667 on 1 procs for 357 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 = -389.154019339 -389.154439614 -389.154439614 Force two-norm initial, final = 0.2859 1.31738e-06 Force max component initial, final = 0.271762 1.04682e-06 Final line search alpha, max atom move = 1 1.04682e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33478 | 0.33478 | 0.33478 | 0.0 | 86.14 Neigh | 0.00949 | 0.00949 | 0.00949 | 0.0 | 2.44 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 2.76 Output | 5.2452e-05 | 5.2452e-05 | 5.2452e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.09 Other | | 0.03327 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 286759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286759 -389.1553 -389.1553 58.151106 10.076412 20.301792 144.07512 -389.1553 0 286800 -389.1554 -389.1554 8.5310059 4.5438632 13.305432 7.7437228 -389.1554 0 286900 -389.15541 -389.15541 0.061765586 0.37440201 0.0025268936 -0.19163214 -389.15541 0 287000 -389.15542 -389.15542 -0.0019288636 0.00039618874 -0.0011884325 -0.004994347 -389.15542 0 287100 -389.15542 -389.15542 0.00058151494 0.00059347834 0.00055662188 0.0005944446 -389.15542 0 287117 -389.15542 -389.15542 9.1456289e-07 -4.8938215e-06 -6.4387812e-05 7.2025322e-05 -389.15542 0 Loop time of 0.417572 on 1 procs for 358 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155300717 -389.155415047 -389.155415047 Force two-norm initial, final = 0.177106 1.35012e-07 Force max component initial, final = 0.173933 8.69449e-08 Final line search alpha, max atom move = 1 8.69449e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35247 | 0.35247 | 0.35247 | 0.0 | 84.41 Neigh | 0.017166 | 0.017166 | 0.017166 | 0.0 | 4.11 Comm | 0.011848 | 0.011848 | 0.011848 | 0.0 | 2.84 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.09 Other | | 0.03561 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 287117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287117 -389.16527 -389.16527 12.682658 -44.295708 21.848849 60.494832 -389.16527 0 287200 -389.16538 -389.16538 -0.16655085 0.16581934 -0.46761255 -0.19785935 -389.16538 0 287300 -389.16538 -389.16538 -0.086397176 -0.05329004 -0.084401944 -0.12149954 -389.16538 0 287400 -389.16538 -389.16538 -0.11559936 -0.11911145 -0.20974694 -0.017939685 -389.16538 0 287500 -389.16538 -389.16538 -0.0023616644 -0.002378817 -0.0023791094 -0.0023270668 -389.16538 0 287600 -389.16538 -389.16538 -1.2812107e-06 -1.1506124e-06 -1.6867635e-06 -1.0062562e-06 -389.16538 0 287695 -389.16538 -389.16538 -8.7006414e-08 -8.1537939e-08 -1.0983718e-07 -6.9644129e-08 -389.16538 0 Loop time of 0.627292 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 = -389.16527308 -389.165384378 -389.165384378 Force two-norm initial, final = 0.101507 2.11948e-10 Force max component initial, final = 0.0730388 1.32608e-10 Final line search alpha, max atom move = 1 1.32608e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 87.93 Neigh | 0.0031071 | 0.0031071 | 0.0031071 | 0.0 | 0.50 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.68 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.10 Other | | 0.05514 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 287695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287695 -389.18345 -389.18345 -28.87072 -91.287628 24.277599 -19.60213 -389.18345 0 287700 -389.18372 -389.18372 -59.097513 -24.306529 -104.72158 -48.264427 -389.18372 0 287800 -389.1838 -389.1838 -0.072962889 -0.56231277 0.63525198 -0.29182787 -389.1838 0 287900 -389.1838 -389.1838 -0.46856625 -0.61748507 -0.492601 -0.29561266 -389.1838 0 288000 -389.1838 -389.1838 -0.0065923277 -0.0047688504 0.0018299286 -0.016838061 -389.1838 0 288100 -389.1838 -389.1838 0.032183695 0.04091421 0.018320734 0.037316141 -389.1838 0 288145 -389.1838 -389.1838 2.6598699e-06 0.00050240013 -0.00055350507 5.9084549e-05 -389.1838 0 Loop time of 0.503873 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 = -389.183449191 -389.183800555 -389.183800555 Force two-norm initial, final = 0.131007 9.1549e-07 Force max component initial, final = 0.110216 6.68151e-07 Final line search alpha, max atom move = 1 6.68151e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43916 | 0.43916 | 0.43916 | 0.0 | 87.16 Neigh | 0.0058622 | 0.0058622 | 0.0058622 | 0.0 | 1.16 Comm | 0.013704 | 0.013704 | 0.013704 | 0.0 | 2.72 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.11 Other | | 0.04452 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 288145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288145 -389.20921 -389.20921 -64.125499 -127.00163 26.009042 -91.383906 -389.20921 0 288200 -389.20989 -389.20989 0.33130975 -0.79305573 1.5400053 0.24697971 -389.20989 0 288300 -389.20991 -389.20991 -0.27450002 -0.40165513 -0.40982628 -0.012018666 -389.20991 0 288400 -389.20991 -389.20991 -0.21419642 -0.28199841 0.12657461 -0.48716546 -389.20991 0 288500 -389.20991 -389.20991 0.0070121741 0.033326503 -0.003407373 -0.0088826074 -389.20991 0 288600 -389.20991 -389.20991 -0.0087296913 -0.0069597445 -0.020607786 0.0013784563 -389.20991 0 288700 -389.20991 -389.20991 1.4334213e-05 0.00045333216 0.00097537338 -0.0013857029 -389.20991 0 288800 -389.20991 -389.20991 3.2187444e-05 2.6315475e-05 2.1486447e-05 4.876041e-05 -389.20991 0 288894 -389.20991 -389.20991 -6.738632e-07 -8.2335729e-07 -7.5503267e-07 -4.4319963e-07 -389.20991 0 Loop time of 0.849716 on 1 procs for 749 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 = -389.209208057 -389.209906433 -389.209906433 Force two-norm initial, final = 0.206848 3.12132e-09 Force max component initial, final = 0.153322 9.94015e-10 Final line search alpha, max atom move = 1 9.94015e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73812 | 0.73812 | 0.73812 | 0.0 | 86.87 Neigh | 0.010608 | 0.010608 | 0.010608 | 0.0 | 1.25 Comm | 0.023696 | 0.023696 | 0.023696 | 0.0 | 2.79 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07628 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 288894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288894 -389.24132 -389.24132 -90.722816 -148.3344 26.225332 -150.05938 -389.24132 0 288900 -389.24202 -389.24202 40.622435 52.391569 28.378145 41.097592 -389.24202 0 289000 -389.24232 -389.24232 0.96537253 1.1558402 0.12022649 1.6200509 -389.24232 0 289100 -389.24232 -389.24232 -0.48688747 -0.5334621 -0.38909601 -0.53810429 -389.24232 0 289200 -389.24232 -389.24232 0.11034327 0.23329221 -0.37262844 0.47036603 -389.24232 0 289300 -389.24232 -389.24232 -0.0037205045 -0.0032660555 -0.00252445 -0.0053710079 -389.24232 0 289400 -389.24232 -389.24232 -1.7827028e-06 -3.806004e-06 -2.7538793e-06 1.211775e-06 -389.24232 0 289500 -389.24232 -389.24232 6.039364e-09 -6.9861274e-08 2.6553799e-08 6.1425566e-08 -389.24232 0 289600 -389.24232 -389.24232 8.7556854e-10 -1.8844838e-09 3.9661878e-09 5.4500163e-10 -389.24232 0 289700 -389.24232 -389.24232 2.3771782e-09 4.0513492e-09 2.6458103e-10 2.8156043e-09 -389.24232 0 289732 -389.24232 -389.24232 -5.9090947e-10 5.473558e-10 -4.1677692e-10 -1.9033073e-09 -389.24232 0 Loop time of 0.927885 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 = -389.241323872 -389.242321543 -389.242321543 Force two-norm initial, final = 0.271966 3.35527e-12 Force max component initial, final = 0.18113 2.29736e-12 Final line search alpha, max atom move = 1 2.29736e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79844 | 0.79844 | 0.79844 | 0.0 | 86.05 Neigh | 0.022157 | 0.022157 | 0.022157 | 0.0 | 2.39 Comm | 0.025523 | 0.025523 | 0.025523 | 0.0 | 2.75 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.08071 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 46 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 : 289732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289732 -389.2776 -389.2776 -105.55197 -152.03057 24.982406 -189.60773 -389.2776 0 289800 -389.27871 -389.27871 3.9246349 -0.57566279 13.88457 -1.5350022 -389.27871 0 289900 -389.27873 -389.27873 -0.032342645 -0.52098079 -1.7742948 2.1982477 -389.27873 0 290000 -389.27873 -389.27873 0.43501168 0.90819644 0.59916328 -0.20232467 -389.27873 0 290100 -389.27873 -389.27873 0.17166931 0.47877187 0.01120346 0.025032605 -389.27873 0 290200 -389.27873 -389.27873 0.0016222007 0.0086764448 0.00261213 -0.0064219727 -389.27873 0 290300 -389.27873 -389.27873 0.00019781492 -9.7288091e-05 0.00058687003 0.00010386283 -389.27873 0 290347 -389.27873 -389.27873 -4.619812e-06 5.0157422e-06 -5.2763484e-06 -1.359883e-05 -389.27873 0 Loop time of 0.679138 on 1 procs for 615 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 = -389.277601246 -389.278725882 -389.278725882 Force two-norm initial, final = 0.309342 4.82345e-08 Force max component initial, final = 0.228821 1.64113e-08 Final line search alpha, max atom move = 1 1.64113e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57791 | 0.57791 | 0.57791 | 0.0 | 85.10 Neigh | 0.02387 | 0.02387 | 0.02387 | 0.0 | 3.51 Comm | 0.019114 | 0.019114 | 0.019114 | 0.0 | 2.81 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.10 Other | | 0.05743 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 290347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290347 -389.31475 -389.31475 -107.926 -139.12288 23.05116 -207.70629 -389.31475 0 290400 -389.31576 -389.31576 17.765016 17.457343 21.008328 14.829378 -389.31576 0 290500 -389.31579 -389.31579 -1.7970557 -1.8413618 -2.1630377 -1.3867678 -389.31579 0 290600 -389.31579 -389.31579 0.12530365 0.14057512 0.39545526 -0.16011944 -389.31579 0 290700 -389.31579 -389.31579 0.05335189 0.058445118 -0.10942148 0.21103203 -389.31579 0 290800 -389.31579 -389.31579 0.011862798 0.011794018 0.011422095 0.012372281 -389.31579 0 290897 -389.31579 -389.31579 0.00011450586 -0.00054122753 0.00069151193 0.00019323318 -389.31579 0 Loop time of 0.636224 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 = -389.314751105 -389.31579072 -389.31579072 Force two-norm initial, final = 0.315554 1.13275e-06 Force max component initial, final = 0.250607 8.34034e-07 Final line search alpha, max atom move = 1 8.34034e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53502 | 0.53502 | 0.53502 | 0.0 | 84.09 Neigh | 0.028061 | 0.028061 | 0.028061 | 0.0 | 4.41 Comm | 0.018086 | 0.018086 | 0.018086 | 0.0 | 2.84 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05433 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 290897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290897 -389.34859 -389.34859 -98.47594 -113.82882 22.03447 -203.63347 -389.34859 0 290900 -389.34865 -389.34865 97.902176 114.84796 13.865979 164.99259 -389.34865 0 291000 -389.34937 -389.34937 4.9626557 1.9627726 8.7219061 4.2032884 -389.34937 0 291100 -389.34937 -389.34937 0.55422017 0.99763193 0.13563054 0.52939804 -389.34937 0 291200 -389.34937 -389.34937 0.85573895 0.11524855 0.79245965 1.6595086 -389.34937 0 291300 -389.34937 -389.34937 0.074597058 0.87933297 0.073178976 -0.72872077 -389.34937 0 291400 -389.34937 -389.34937 0.0015337785 0.0019077871 0.003577446 -0.00088389768 -389.34937 0 291472 -389.34937 -389.34937 0.00016615202 -0.00045826615 0.00097349839 -1.6776172e-05 -389.34937 0 Loop time of 0.653103 on 1 procs for 575 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 = -389.348591528 -389.349374798 -389.349374798 Force two-norm initial, final = 0.292346 1.80114e-06 Force max component initial, final = 0.245641 1.17395e-06 Final line search alpha, max atom move = 1 1.17395e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56777 | 0.56777 | 0.56777 | 0.0 | 86.93 Neigh | 0.0095294 | 0.0095294 | 0.0095294 | 0.0 | 1.46 Comm | 0.017771 | 0.017771 | 0.017771 | 0.0 | 2.72 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.10 Other | | 0.05723 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 291472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291472 -389.37451 -389.37451 -79.241034 -82.649203 23.2136 -178.2875 -389.37451 0 291500 -389.37491 -389.37491 5.9170619 7.3735038 -1.8965457 12.274227 -389.37491 0 291600 -389.37496 -389.37496 -5.3115702 -3.9147846 -2.3148791 -9.705047 -389.37496 0 291700 -389.37497 -389.37497 -0.65227429 -0.72413409 -0.46269408 -0.76999468 -389.37497 0 291800 -389.37497 -389.37497 0.0071080738 -0.034952237 0.011667759 0.044608699 -389.37497 0 291900 -389.37497 -389.37497 0.0025934133 0.0032524726 -0.00038969927 0.0049174666 -389.37497 0 292000 -389.37497 -389.37497 3.8994251e-06 -0.00041258509 0.00016617857 0.0002581048 -389.37497 0 292063 -389.37497 -389.37497 -1.1086356e-05 -1.0233183e-05 -1.3868471e-05 -9.1574157e-06 -389.37497 0 Loop time of 0.661036 on 1 procs for 591 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 = -389.374514375 -389.374966601 -389.374966601 Force two-norm initial, final = 0.244487 2.55163e-08 Force max component initial, final = 0.215026 1.67221e-08 Final line search alpha, max atom move = 1 1.67221e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56122 | 0.56122 | 0.56122 | 0.0 | 84.90 Neigh | 0.02441 | 0.02441 | 0.02441 | 0.0 | 3.69 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.85 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.10 Other | | 0.0558 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 292063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292063 -389.38812 -389.38812 -53.224342 -52.99651 27.847458 -134.52397 -389.38812 0 292100 -389.38826 -389.38826 5.1071888 -8.6832311 20.571517 3.4332809 -389.38826 0 292200 -389.38828 -389.38828 0.61566081 0.032165683 0.51030692 1.3045098 -389.38828 0 292300 -389.38828 -389.38828 0.44603222 0.39975095 0.53699647 0.40134922 -389.38828 0 292400 -389.38828 -389.38828 0.038541481 -0.010255801 0.087320534 0.038559708 -389.38828 0 292500 -389.38828 -389.38828 0.029718141 0.031404036 0.027286899 0.030463489 -389.38828 0 292600 -389.38828 -389.38828 0.0010054695 0.0016851168 0.00027964763 0.0010516442 -389.38828 0 292700 -389.38828 -389.38828 3.7299936e-07 -7.3160097e-06 7.5736604e-07 7.6776417e-06 -389.38828 0 292800 -389.38828 -389.38828 4.2649634e-09 2.6132845e-09 2.1432566e-08 -1.1250961e-08 -389.38828 0 292900 -389.38828 -389.38828 1.9208086e-09 4.6863154e-09 -2.3330804e-09 3.4091909e-09 -389.38828 0 292966 -389.38828 -389.38828 1.2841698e-09 5.7437492e-10 -4.9864632e-10 3.7767807e-09 -389.38828 0 Loop time of 0.990993 on 1 procs for 903 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 = -389.388118805 -389.388284253 -389.388284253 Force two-norm initial, final = 0.179446 4.73516e-12 Force max component initial, final = 0.162221 4.55469e-12 Final line search alpha, max atom move = 1 4.55469e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85486 | 0.85486 | 0.85486 | 0.0 | 86.26 Neigh | 0.022237 | 0.022237 | 0.022237 | 0.0 | 2.24 Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 2.75 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.10 Other | | 0.08552 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 292966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292966 -389.38587 -389.38587 -22.34605 -29.163581 37.263401 -75.137971 -389.38587 0 293000 -389.3859 -389.3859 0.57694766 0.78778801 -1.2752891 2.2183441 -389.3859 0 293100 -389.3859 -389.3859 -0.6566352 -0.65389417 -0.82922576 -0.48678566 -389.3859 0 293200 -389.3859 -389.3859 -0.14442704 0.15775894 0.063987861 -0.65502792 -389.3859 0 293300 -389.3859 -389.3859 0.49628034 0.47653117 0.63030133 0.38200852 -389.3859 0 293400 -389.3859 -389.3859 -0.11612141 -0.085569174 -0.12194051 -0.14085454 -389.3859 0 293500 -389.3859 -389.3859 -3.5294319e-05 0.0002486742 -0.00042628478 7.1727616e-05 -389.3859 0 293543 -389.3859 -389.3859 3.6433991e-06 2.1848181e-06 4.3932993e-06 4.3520799e-06 -389.3859 0 Loop time of 0.631643 on 1 procs for 577 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 = -389.385866497 -389.385902863 -389.385902863 Force two-norm initial, final = 0.108039 1.07769e-08 Force max component initial, final = 0.0905993 5.2967e-09 Final line search alpha, max atom move = 1 5.2967e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54913 | 0.54913 | 0.54913 | 0.0 | 86.94 Neigh | 0.0093877 | 0.0093877 | 0.0093877 | 0.0 | 1.49 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 2.74 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.05505 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 293543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293543 -389.36577 -389.36577 14.021496 -8.5062344 50.97147 -0.40074696 -389.36577 0 293600 -389.36593 -389.36593 -0.039752998 -0.58892315 0.097759923 0.37190423 -389.36593 0 293700 -389.36594 -389.36594 -0.0065079378 -0.048714134 -0.020899287 0.050089608 -389.36594 0 293800 -389.36594 -389.36594 -0.002268323 -0.0028597759 -0.0014153139 -0.0025298793 -389.36594 0 293900 -389.36594 -389.36594 -1.360445e-06 -7.4736866e-06 0.00012566156 -0.00012226921 -389.36594 0 294000 -389.36594 -389.36594 -1.7411246e-09 5.8178545e-09 2.4799839e-09 -1.3521212e-08 -389.36594 0 294095 -389.36594 -389.36594 -1.8787959e-09 -2.648371e-10 2.2433917e-09 -7.6149425e-09 -389.36594 0 Loop time of 0.605695 on 1 procs for 552 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 = -389.365765325 -389.365935027 -389.365935027 Force two-norm initial, final = 0.0784548 1.39912e-11 Force max component initial, final = 0.0614578 9.18192e-12 Final line search alpha, max atom move = 1 9.18192e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53006 | 0.53006 | 0.53006 | 0.0 | 87.51 Neigh | 0.0047476 | 0.0047476 | 0.0047476 | 0.0 | 0.78 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.70 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.09 Other | | 0.0539 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 294095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294095 -389.3278 -389.3278 58.083471 16.821381 67.254845 90.174187 -389.3278 0 294100 -389.32832 -389.32832 -61.841162 -86.37084 -37.628325 -61.524323 -389.32832 0 294200 -389.32847 -389.32847 -0.47262938 -0.27010054 -0.63436168 -0.51342592 -389.32847 0 294300 -389.32847 -389.32847 -0.51909782 -0.45423333 -0.8775072 -0.22555294 -389.32847 0 294400 -389.32847 -389.32847 -0.01874767 -0.019642489 -0.068526987 0.031926466 -389.32847 0 294467 -389.32847 -389.32847 -0.0054765477 0.033341661 -0.058678247 0.0089069428 -389.32847 0 Loop time of 0.421922 on 1 procs for 372 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327798066 -389.328473604 -389.328473604 Force two-norm initial, final = 0.161771 8.70408e-05 Force max component initial, final = 0.108729 7.07549e-05 Final line search alpha, max atom move = 1 7.07549e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35751 | 0.35751 | 0.35751 | 0.0 | 84.73 Neigh | 0.016253 | 0.016253 | 0.016253 | 0.0 | 3.85 Comm | 0.011862 | 0.011862 | 0.011862 | 0.0 | 2.81 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.10 Other | | 0.03581 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 294467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294467 -389.27429 -389.27429 110.25719 55.151801 83.84926 191.7705 -389.27429 0 294500 -389.27581 -389.27581 -5.6515652 2.5013198 -9.4327118 -10.023304 -389.27581 0 294600 -389.27593 -389.27593 -0.13671343 2.4074657 -5.1854898 2.3678838 -389.27593 0 294700 -389.27594 -389.27594 0.0074880144 -0.10346053 0.40213806 -0.27621348 -389.27594 0 294800 -389.27594 -389.27594 -0.093823853 -0.10261653 -0.072885265 -0.10596976 -389.27594 0 294900 -389.27594 -389.27594 0.00024744391 -0.00083693535 0.001515748 6.3519079e-05 -389.27594 0 295000 -389.27594 -389.27594 1.3793745e-06 7.8703111e-06 -2.8452846e-06 -8.8690299e-07 -389.27594 0 295023 -389.27594 -389.27594 -7.2469095e-06 -4.2539957e-06 -1.1538326e-05 -5.9484071e-06 -389.27594 0 Loop time of 0.627746 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 = -389.274285016 -389.275935652 -389.275935652 Force two-norm initial, final = 0.289021 1.64933e-08 Force max component initial, final = 0.23126 1.39164e-08 Final line search alpha, max atom move = 1 1.39164e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52731 | 0.52731 | 0.52731 | 0.0 | 84.00 Neigh | 0.028315 | 0.028315 | 0.028315 | 0.0 | 4.51 Comm | 0.017963 | 0.017963 | 0.017963 | 0.0 | 2.86 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05346 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 295023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295023 -389.21018 -389.21018 166.15942 103.88116 98.259922 296.33718 -389.21018 0 295100 -389.21324 -389.21324 15.821348 23.679826 15.094469 8.6897474 -389.21324 0 295200 -389.21329 -389.21329 4.3323156 5.617943 4.0815802 3.2974235 -389.21329 0 295300 -389.21329 -389.21329 -0.47782543 0.20282203 -1.0617153 -0.57458298 -389.21329 0 295400 -389.21329 -389.21329 0.78014787 0.66723865 0.53267465 1.1405303 -389.21329 0 295500 -389.21329 -389.21329 -0.0024500783 -0.1244715 0.045275217 0.071846043 -389.21329 0 295519 -389.21329 -389.21329 0.013510258 -0.0026124719 0.031427246 0.011716 -389.21329 0 Loop time of 0.56792 on 1 procs for 496 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 = -389.210175004 -389.213292035 -389.213292035 Force two-norm initial, final = 0.427628 8.33975e-05 Force max component initial, final = 0.357444 3.79191e-05 Final line search alpha, max atom move = 1 3.79191e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47184 | 0.47184 | 0.47184 | 0.0 | 83.08 Neigh | 0.032262 | 0.032262 | 0.032262 | 0.0 | 5.68 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 2.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.10 Other | | 0.04687 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 295519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295519 -389.14274 -389.14274 220.48006 159.26623 107.62747 394.54647 -389.14274 0 295600 -389.1476 -389.1476 -6.003 0.066356896 -10.234874 -7.8404826 -389.1476 0 295700 -389.14769 -389.14769 2.1745608 3.1681681 2.4385 0.91701431 -389.14769 0 295800 -389.14769 -389.14769 0.13913385 0.53388731 -0.15579023 0.039304465 -389.14769 0 295900 -389.14769 -389.14769 0.099877958 0.11525134 0.24372985 -0.059347312 -389.14769 0 296000 -389.14769 -389.14769 -0.0088625465 -0.041863427 -0.007726212 0.023002 -389.14769 0 296100 -389.14769 -389.14769 -0.0073413058 0.018976584 0.0010547689 -0.042055271 -389.14769 0 296200 -389.14769 -389.14769 -0.0042571219 0.00154935 -0.014114491 -0.00020622477 -389.14769 0 296300 -389.14769 -389.14769 0.0027683833 0.0022119074 0.0014864108 0.0046068316 -389.14769 0 296400 -389.14769 -389.14769 -1.1909175e-07 -3.8267371e-07 -4.8039914e-07 5.057976e-07 -389.14769 0 296500 -389.14769 -389.14769 -1.6988454e-09 1.046419e-08 -1.4825612e-08 -7.3511375e-10 -389.14769 0 296532 -389.14769 -389.14769 -2.3163234e-09 -6.4978675e-09 -2.3101548e-09 1.859052e-09 -389.14769 0 Loop time of 1.15557 on 1 procs for 1013 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 = -389.142735827 -389.147688957 -389.147688957 Force two-norm initial, final = 0.561732 1.33561e-11 Force max component initial, final = 0.476082 7.84538e-12 Final line search alpha, max atom move = 1 7.84538e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99293 | 0.99293 | 0.99293 | 0.0 | 85.92 Neigh | 0.029565 | 0.029565 | 0.029565 | 0.0 | 2.56 Comm | 0.032037 | 0.032037 | 0.032037 | 0.0 | 2.77 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.10 Other | | 0.09971 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 296532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296532 -389.08052 -389.08052 267.16875 216.32732 109.66021 475.51872 -389.08052 0 296600 -389.08706 -389.08706 -66.121133 -92.464208 -100.09947 -5.7997235 -389.08706 0 296700 -389.08732 -389.08732 0.72985848 5.5604245 -3.8925 0.52165087 -389.08732 0 296800 -389.08732 -389.08732 0.59521113 0.027113103 1.5024106 0.2561097 -389.08732 0 296900 -389.08732 -389.08732 -0.021271385 -0.15547141 -0.19624203 0.28789929 -389.08732 0 297000 -389.08732 -389.08732 0.01508564 0.016499698 0.014996489 0.013760732 -389.08732 0 297023 -389.08732 -389.08732 -0.038082691 -0.071128748 0.02482412 -0.067943444 -389.08732 0 Loop time of 0.583893 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 = -389.080516817 -389.087322811 -389.087322811 Force two-norm initial, final = 0.676152 0.000123104 Force max component initial, final = 0.574088 8.59318e-05 Final line search alpha, max atom move = 1 8.59318e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4752 | 0.4752 | 0.4752 | 0.0 | 81.38 Neigh | 0.042461 | 0.042461 | 0.042461 | 0.0 | 7.27 Comm | 0.017373 | 0.017373 | 0.017373 | 0.0 | 2.98 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04825 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 83 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 : 297023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297023 -389.03144 -389.03144 299.9877 268.91758 103.61067 527.43484 -389.03144 0 297100 -389.03919 -389.03919 -153.77229 -229.71635 -65.560884 -166.03964 -389.03919 0 297200 -389.03946 -389.03946 7.6031702 -3.2988351 13.628704 12.479642 -389.03946 0 297300 -389.03949 -389.03949 1.7039075 1.3503119 4.7004604 -0.93904972 -389.03949 0 297400 -389.0395 -389.0395 0.085301832 -1.6951521 2.3816619 -0.43060423 -389.0395 0 297500 -389.0395 -389.0395 0.51712713 0.66063548 0.56348421 0.3272617 -389.0395 0 297600 -389.0395 -389.0395 0.19014759 0.22470676 0.38059507 -0.034859061 -389.0395 0 297700 -389.0395 -389.0395 0.15037209 -0.034249231 0.13280498 0.35256052 -389.0395 0 297800 -389.0395 -389.0395 -0.1828721 -0.72983659 -0.16441128 0.34563158 -389.0395 0 297900 -389.0395 -389.0395 0.067029532 0.055795519 0.0034242513 0.14186882 -389.0395 0 298000 -389.0395 -389.0395 0.00045421447 0.0010408568 0.0018186439 -0.0014968572 -389.0395 0 298045 -389.0395 -389.0395 3.4361085e-05 0.00088756354 0.00040517098 -0.0011896513 -389.0395 0 Loop time of 1.24102 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031441682 -389.0395035 -389.0395035 Force two-norm initial, final = 0.755258 2.04369e-06 Force max component initial, final = 0.637195 1.43716e-06 Final line search alpha, max atom move = 1 1.43716e-06 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98938 | 0.98938 | 0.98938 | 0.0 | 79.72 Neigh | 0.11185 | 0.11185 | 0.11185 | 0.0 | 9.01 Comm | 0.038277 | 0.038277 | 0.038277 | 0.0 | 3.08 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.09 Other | | 0.1002 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 227 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298045 -389.0003 -389.0003 311.85711 306.3367 89.948499 539.28612 -389.0003 0 298100 -389.00775 -389.00775 3.4575667 -2.3814453 1.9411924 10.812953 -389.00775 0 298200 -389.00831 -389.00831 -1.3626932 -10.052025 2.470951 3.492994 -389.00831 0 298300 -389.00834 -389.00834 3.5488772 2.1958993 5.0230338 3.4276984 -389.00834 0 298400 -389.00834 -389.00834 0.0052134697 0.003034976 0.014164843 -0.0015594102 -389.00834 0 298500 -389.00834 -389.00834 0.056269435 0.21857356 -0.029012008 -0.020753246 -389.00834 0 298600 -389.00834 -389.00834 -0.044097255 -0.077517638 -0.033281824 -0.021492302 -389.00834 0 298700 -389.00834 -389.00834 0.02851404 0.034913611 0.0059134111 0.044715097 -389.00834 0 298800 -389.00834 -389.00834 0.00033703889 0.00018291596 0.0002337253 0.00059447542 -389.00834 0 298900 -389.00834 -389.00834 4.3261769e-05 3.8964475e-05 4.4263538e-05 4.6557295e-05 -389.00834 0 299000 -389.00834 -389.00834 -2.1947219e-08 2.0629526e-07 -3.2516191e-07 5.3024989e-08 -389.00834 0 299100 -389.00834 -389.00834 -7.6153823e-10 -2.4359668e-09 2.4013677e-09 -2.2500156e-09 -389.00834 0 299183 -389.00834 -389.00834 -9.520334e-10 -5.4047886e-10 -8.9406738e-10 -1.4215539e-09 -389.00834 0 Loop time of 1.30514 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00030081 -389.008335888 -389.008335888 Force two-norm initial, final = 0.78252 5.15645e-12 Force max component initial, final = 0.652026 1.71868e-12 Final line search alpha, max atom move = 1 1.71868e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 84.20 Neigh | 0.055898 | 0.055898 | 0.055898 | 0.0 | 4.28 Comm | 0.037298 | 0.037298 | 0.037298 | 0.0 | 2.86 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.10 Other | | 0.1115 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 113 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 : 299183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299183 -388.98682 -388.98682 297.54875 316.39489 70.931928 505.31944 -388.98682 0 299200 -388.99155 -388.99155 -7.4257449 -9.5468685 -6.044059 -6.6863071 -388.99155 0 299300 -388.99336 -388.99336 -10.355236 -9.9435858 -8.7588485 -12.363274 -388.99336 0 299400 -388.99339 -388.99339 -0.96621185 -1.2150606 -0.83370349 -0.84987146 -388.99339 0 299500 -388.99339 -388.99339 -0.0011088962 -0.00042657497 -0.0034205059 0.00052039246 -388.99339 0 299600 -388.99339 -388.99339 7.2533691e-08 3.0949391e-06 7.2923886e-06 -1.0169727e-05 -388.99339 0 299700 -388.99339 -388.99339 -2.8004762e-09 -9.7529728e-09 -5.3706413e-10 1.8886083e-09 -388.99339 0 299701 -388.99339 -388.99339 6.0857728e-09 7.1297268e-09 6.1617298e-09 4.9658619e-09 -388.99339 0 Loop time of 0.608032 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 = -388.986815141 -388.993386208 -388.993386208 Force two-norm initial, final = 0.745985 1.61729e-11 Force max component initial, final = 0.611463 8.63216e-12 Final line search alpha, max atom move = 1 8.63216e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49859 | 0.49859 | 0.49859 | 0.0 | 82.00 Neigh | 0.03949 | 0.03949 | 0.03949 | 0.0 | 6.49 Comm | 0.018448 | 0.018448 | 0.018448 | 0.0 | 3.03 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.10 Other | | 0.0508 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 75 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 : 299701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299701 -388.98617 -388.98617 258.26518 294.4316 49.820738 430.54321 -388.98617 0 299800 -388.99038 -388.99038 11.059432 10.967155 10.920354 11.290787 -388.99038 0 299900 -388.99053 -388.99053 2.1420865 2.3483131 3.6117486 0.46619782 -388.99053 0 300000 -388.99053 -388.99053 -0.092957252 -0.02234395 -0.13403537 -0.12249244 -388.99053 0 300100 -388.99053 -388.99053 0.092711857 0.039482192 0.34879892 -0.11014554 -388.99053 0 300200 -388.99053 -388.99053 0.0059927574 0.00050912942 0.0043726773 0.013096466 -388.99053 0 300300 -388.99053 -388.99053 0.0071831241 0.0048872482 0.0098765199 0.0067856044 -388.99053 0 300323 -388.99053 -388.99053 -0.01086826 0.016693231 -0.042828524 -0.0064694853 -388.99053 0 Loop time of 0.673901 on 1 procs for 622 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 = -388.986169312 -388.99052746 -388.99052746 Force two-norm initial, final = 0.648621 5.84043e-05 Force max component initial, final = 0.521376 5.19075e-05 Final line search alpha, max atom move = 1 5.19075e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55803 | 0.55803 | 0.55803 | 0.0 | 82.81 Neigh | 0.040984 | 0.040984 | 0.040984 | 0.0 | 6.08 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 2.92 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.09 Other | | 0.05449 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 85 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 : 300323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300323 -388.99194 -388.99194 200.04665 243.77594 29.064106 327.29991 -388.99194 0 300400 -388.9942 -388.9942 19.91822 12.635145 27.365495 19.754021 -388.9942 0 300500 -388.99424 -388.99424 -2.4503933 -1.5636316 -1.7367449 -4.0508034 -388.99424 0 300600 -388.99424 -388.99424 -2.0266374 -1.3505809 -3.6453559 -1.0839754 -388.99424 0 300700 -388.99425 -388.99425 1.8108504 1.521947 2.3993242 1.51128 -388.99425 0 300800 -388.99425 -388.99425 -0.0019410295 -0.10190709 -0.22856488 0.32464888 -388.99425 0 300900 -388.99425 -388.99425 0.0067795861 0.085801926 -0.035122121 -0.030341047 -388.99425 0 300986 -388.99425 -388.99425 -0.00031053611 0.00020370608 0.00031533872 -0.0014506531 -388.99425 0 Loop time of 0.709913 on 1 procs for 663 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 = -388.991942562 -388.994247083 -388.994247083 Force two-norm initial, final = 0.505142 3.21528e-06 Force max component initial, final = 0.396596 1.75779e-06 Final line search alpha, max atom move = 1 1.75779e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60868 | 0.60868 | 0.60868 | 0.0 | 85.74 Neigh | 0.020087 | 0.020087 | 0.020087 | 0.0 | 2.83 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.83 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.0602 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 42 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 : 300986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300986 -388.9988 -388.9988 132.65616 174.41226 10.284583 213.27164 -388.9988 0 301000 -388.99942 -388.99942 -100.93023 -138.57602 -56.866303 -107.34838 -388.99942 0 301100 -388.99969 -388.99969 5.0011503 1.0588681 9.8577715 4.0868112 -388.99969 0 301200 -388.9997 -388.9997 0.40518495 0.25416333 0.48813062 0.47326089 -388.9997 0 301300 -388.9997 -388.9997 0.32547303 1.2046529 0.39011832 -0.61835214 -388.9997 0 301400 -388.9997 -388.9997 -0.0014897851 -0.043137669 0.012427907 0.026240407 -388.9997 0 301495 -388.9997 -388.9997 -0.00050420426 0.0064131158 -0.0042091008 -0.0037166278 -388.9997 0 Loop time of 0.578775 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998795249 -388.999697042 -388.999697042 Force two-norm initial, final = 0.339569 1.10282e-05 Force max component initial, final = 0.25854 7.77544e-06 Final line search alpha, max atom move = 1 7.77544e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48409 | 0.48409 | 0.48409 | 0.0 | 83.64 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 4.94 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.89 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.0487 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 56 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 : 301495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301495 -389.00346 -389.00346 61.586239 94.28339 -6.7081154 97.183443 -389.00346 0 301500 -389.00351 -389.00351 102.00692 129.04693 -0.077051846 177.05089 -389.00351 0 301600 -389.00362 -389.00362 -0.91467629 -2.1417501 -2.3251727 1.7228939 -389.00362 0 301700 -389.00362 -389.00362 0.11385441 -0.34357903 0.42552053 0.25962171 -389.00362 0 301800 -389.00362 -389.00362 0.00074424542 0.0044741808 -0.0016662132 -0.00057523135 -389.00362 0 301900 -389.00362 -389.00362 -0.00033462633 0.018116257 0.0086388016 -0.027758937 -389.00362 0 302000 -389.00362 -389.00362 2.2188571e-05 3.2994887e-05 1.4391877e-05 1.9178949e-05 -389.00362 0 302100 -389.00362 -389.00362 -5.8584768e-08 -2.4795203e-07 1.6774495e-07 -9.5547227e-08 -389.00362 0 302156 -389.00362 -389.00362 -3.6425005e-08 -5.596175e-08 -3.4314429e-08 -1.8998835e-08 -389.00362 0 Loop time of 0.73981 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003455714 -389.003624314 -389.003624314 Force two-norm initial, final = 0.1663 8.52244e-11 Force max component initial, final = 0.117844 6.78614e-11 Final line search alpha, max atom move = 1 6.78614e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62647 | 0.62647 | 0.62647 | 0.0 | 84.68 Neigh | 0.02799 | 0.02799 | 0.02799 | 0.0 | 3.78 Comm | 0.020814 | 0.020814 | 0.020814 | 0.0 | 2.81 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.06369 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 302156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302156 -389.00446 -389.00446 -9.6444492 10.131346 -22.053498 -17.011195 -389.00446 0 302200 -389.00447 -389.00447 -0.2362806 0.035306382 -0.48836133 -0.25578685 -389.00447 0 302300 -389.00447 -389.00447 -0.068789211 -0.081642503 -0.12356415 -0.0011609816 -389.00447 0 302400 -389.00447 -389.00447 0.00014533372 -0.016605035 0.0043091172 0.012731919 -389.00447 0 302500 -389.00447 -389.00447 0.00040451289 -0.0012696815 0.0055996442 -0.003116424 -389.00447 0 302554 -389.00447 -389.00447 -0.033953761 -0.029715929 -0.039994524 -0.032150832 -389.00447 0 Loop time of 0.402658 on 1 procs for 398 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 = -389.004455584 -389.004468145 -389.004468145 Force two-norm initial, final = 0.0368769 7.20615e-05 Force max component initial, final = 0.0267452 4.85031e-05 Final line search alpha, max atom move = 1 4.85031e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35413 | 0.35413 | 0.35413 | 0.0 | 87.95 Neigh | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.59 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.69 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.10 Other | | 0.03485 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 302554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302554 -389.00197 -389.00197 -78.857799 -73.137559 -36.898131 -126.53771 -389.00197 0 302600 -389.00231 -389.00231 3.2823858 -6.4750227 7.4623028 8.8598771 -389.00231 0 302700 -389.00234 -389.00234 -0.055235498 -1.114846 -1.356998 2.3061375 -389.00234 0 302800 -389.00234 -389.00234 -1.111865 -1.9117946 -1.1001399 -0.32366052 -389.00234 0 302900 -389.00234 -389.00234 0.028204018 0.31382554 -0.17140688 -0.057806599 -389.00234 0 303000 -389.00234 -389.00234 -0.081248095 -0.022281235 -0.10673355 -0.1147295 -389.00234 0 303100 -389.00234 -389.00234 -0.00098927962 -0.0056469739 -0.0089485088 0.011627644 -389.00234 0 303200 -389.00234 -389.00234 0.0062216017 0.0070507597 0.0033029307 0.0083111148 -389.00234 0 303247 -389.00234 -389.00234 -0.0030769227 -0.0027686938 -0.0039971547 -0.0024649197 -389.00234 0 Loop time of 0.744145 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 = -389.001966715 -389.002339236 -389.002339236 Force two-norm initial, final = 0.187224 7.6511e-06 Force max component initial, final = 0.153454 4.84648e-06 Final line search alpha, max atom move = 1 4.84648e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63742 | 0.63742 | 0.63742 | 0.0 | 85.66 Neigh | 0.021431 | 0.021431 | 0.021431 | 0.0 | 2.88 Comm | 0.020792 | 0.020792 | 0.020792 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.10 Other | | 0.06364 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 303247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303247 -388.99777 -388.99777 -145.29293 -151.36263 -51.56074 -232.95542 -388.99777 0 303300 -388.99899 -388.99899 -5.246557 1.1310098 -6.4136364 -10.457044 -388.99899 0 303400 -388.99903 -388.99903 0.11479196 -0.14805174 0.66981114 -0.17738353 -388.99903 0 303500 -388.99903 -388.99903 0.34329911 0.4459973 0.33726278 0.24663726 -388.99903 0 303600 -388.99903 -388.99903 0.0012533744 -0.038285066 0.21462221 -0.17257702 -388.99903 0 303700 -388.99903 -388.99903 0.0030809879 0.0046231174 -0.001560145 0.0061799915 -388.99903 0 303737 -388.99903 -388.99903 -0.00069710116 -0.0060770051 0.0015494449 0.0024362567 -388.99903 0 Loop time of 0.526687 on 1 procs for 490 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 = -388.997771225 -388.999034851 -388.999034851 Force two-norm initial, final = 0.350211 8.17378e-06 Force max component initial, final = 0.282461 7.36669e-06 Final line search alpha, max atom move = 1 7.36669e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4452 | 0.4452 | 0.4452 | 0.0 | 84.53 Neigh | 0.021657 | 0.021657 | 0.021657 | 0.0 | 4.11 Comm | 0.014992 | 0.014992 | 0.014992 | 0.0 | 2.85 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.09 Other | | 0.04425 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 303737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303737 -388.99532 -388.99532 -208.41718 -220.55166 -66.773761 -337.92613 -388.99532 0 303800 -388.99795 -388.99795 6.1801156 9.5906525 -2.0491187 10.998813 -388.99795 0 303900 -388.99808 -388.99808 1.1287215 1.0816449 1.2951932 1.0093263 -388.99808 0 304000 -388.99809 -388.99809 -0.21935746 -0.66856735 -0.093419309 0.10391428 -388.99809 0 304100 -388.99809 -388.99809 0.057800703 -0.011539956 0.098599966 0.0863421 -388.99809 0 304200 -388.99809 -388.99809 -0.015716096 0.014133687 0.063890715 -0.12517269 -388.99809 0 304300 -388.99809 -388.99809 0.054309282 0.061588031 0.06886581 0.032474005 -388.99809 0 304360 -388.99809 -388.99809 0.053843023 0.056094943 0.05705851 0.048375614 -388.99809 0 Loop time of 0.685719 on 1 procs for 623 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 = -388.99532466 -388.998086928 -388.998086928 Force two-norm initial, final = 0.50684 0.000114508 Force max component initial, final = 0.409609 6.91213e-05 Final line search alpha, max atom move = 1 6.91213e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56984 | 0.56984 | 0.56984 | 0.0 | 83.10 Neigh | 0.036216 | 0.036216 | 0.036216 | 0.0 | 5.28 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.95 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.09 Other | | 0.05868 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 76 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 : 304360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304360 -388.99972 -388.99972 -267.12291 -276.77056 -83.453083 -441.14509 -388.99972 0 304400 -389.00415 -389.00415 -23.009114 -46.671655 -3.0560494 -19.299636 -389.00415 0 304500 -389.00458 -389.00458 3.3878386 3.2527683 3.7029563 3.2077914 -389.00458 0 304600 -389.00461 -389.00461 1.7970385 3.4770449 3.3653326 -1.451262 -389.00461 0 304700 -389.00461 -389.00461 1.1107083 1.720341 0.77652412 0.83525962 -389.00461 0 304800 -389.00462 -389.00462 -0.23935128 -0.089235144 -0.6300325 0.0012138003 -389.00462 0 304900 -389.00462 -389.00462 -0.21567518 -0.16609586 -0.31672396 -0.16420572 -389.00462 0 305000 -389.00462 -389.00462 -0.08115047 -0.13327945 0.0040056087 -0.11417757 -389.00462 0 305100 -389.00462 -389.00462 -0.0053049959 -0.024191394 -0.069249277 0.077525683 -389.00462 0 305154 -389.00462 -389.00462 -0.0078597305 -0.0055031508 -0.0078035789 -0.010272462 -389.00462 0 Loop time of 0.893497 on 1 procs for 794 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 = -388.999719122 -389.004616409 -389.004616409 Force two-norm initial, final = 0.653826 1.70231e-05 Force max component initial, final = 0.534468 1.24454e-05 Final line search alpha, max atom move = 1 1.24454e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74142 | 0.74142 | 0.74142 | 0.0 | 82.98 Neigh | 0.049114 | 0.049114 | 0.049114 | 0.0 | 5.50 Comm | 0.02657 | 0.02657 | 0.02657 | 0.0 | 2.97 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.10 Other | | 0.07532 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 103 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 : 305154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305154 -389.01718 -389.01718 -317.97354 -314.26773 -101.79539 -537.85751 -389.01718 0 305200 -389.02338 -389.02338 30.421654 39.773924 -8.3773385 59.868376 -389.02338 0 305300 -389.02451 -389.02451 0.23024288 13.607472 1.8711719 -14.787915 -389.02451 0 305400 -389.02456 -389.02456 1.6104862 1.4189822 1.771736 1.6407404 -389.02456 0 305500 -389.02456 -389.02456 0.40068351 0.27687896 0.3196504 0.60552118 -389.02456 0 305600 -389.02456 -389.02456 0.017999833 0.020121327 0.017838194 0.016039979 -389.02456 0 305640 -389.02456 -389.02456 0.00092704046 -3.449346e-05 -0.019415071 0.022230686 -389.02456 0 Loop time of 0.6014 on 1 procs for 486 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 = -389.01717531 -389.024559582 -389.024559582 Force two-norm initial, final = 0.783 3.59489e-05 Force max component initial, final = 0.651215 2.69162e-05 Final line search alpha, max atom move = 1 2.69162e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46342 | 0.46342 | 0.46342 | 0.0 | 77.06 Neigh | 0.070559 | 0.070559 | 0.070559 | 0.0 | 11.73 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.17 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.09 Other | | 0.04773 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305640 -389.05331 -389.05331 -352.13487 -324.83149 -118.39343 -613.17967 -389.05331 0 305700 -389.06221 -389.06221 -11.817596 -12.305934 -20.070099 -3.076755 -389.06221 0 305800 -389.06262 -389.06262 0.28014229 -0.53483093 1.1133536 0.26190418 -389.06262 0 305900 -389.06263 -389.06263 -0.5004918 -0.56353811 -0.8903754 -0.047561867 -389.06263 0 306000 -389.06263 -389.06263 -0.095474851 0.53642044 0.2341337 -1.0569787 -389.06263 0 306100 -389.06263 -389.06263 -0.42375557 -0.24518003 -0.44324697 -0.58283972 -389.06263 0 306177 -389.06263 -389.06263 -0.0014115131 -0.0019108031 -0.0021435612 -0.000180175 -389.06263 0 Loop time of 0.636396 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 = -389.053305109 -389.062629962 -389.062629962 Force two-norm initial, final = 0.874023 5.73046e-06 Force max component initial, final = 0.741814 2.59054e-06 Final line search alpha, max atom move = 1 2.59054e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52024 | 0.52024 | 0.52024 | 0.0 | 81.75 Neigh | 0.043422 | 0.043422 | 0.043422 | 0.0 | 6.82 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 3.02 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05279 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 306177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306177 -389.10983 -389.10983 -361.57045 -304.92061 -128.82541 -650.96532 -389.10983 0 306200 -389.11743 -389.11743 -16.594615 -21.818021 -29.893673 1.92785 -389.11743 0 306300 -389.11953 -389.11953 0.19032666 -8.9121735 4.1256329 5.3575205 -389.11953 0 306400 -389.11959 -389.11959 -0.71141308 -1.5492418 -0.27302378 -0.31197367 -389.11959 0 306500 -389.11959 -389.11959 -0.13972422 -0.46747298 0.011867297 0.036433009 -389.11959 0 306600 -389.11959 -389.11959 0.0035488695 0.006148789 0.003071055 0.0014267646 -389.11959 0 306700 -389.11959 -389.11959 8.2817626e-05 -4.5835217e-05 0.00041813083 -0.00012384273 -389.11959 0 306800 -389.11959 -389.11959 4.5585125e-07 -3.5954079e-06 8.4928777e-07 4.1136738e-06 -389.11959 0 306900 -389.11959 -389.11959 9.7567375e-08 9.5391015e-08 9.091808e-08 1.0639303e-07 -389.11959 0 306977 -389.11959 -389.11959 -1.2483058e-08 -2.1994147e-08 -8.9777261e-09 -6.4773001e-09 -389.11959 0 Loop time of 0.918557 on 1 procs for 800 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 = -389.109830276 -389.119588354 -389.119588354 Force two-norm initial, final = 0.907636 3.13878e-11 Force max component initial, final = 0.786825 2.65622e-11 Final line search alpha, max atom move = 1 2.65622e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75777 | 0.75777 | 0.75777 | 0.0 | 82.50 Neigh | 0.055267 | 0.055267 | 0.055267 | 0.0 | 6.02 Comm | 0.027051 | 0.027051 | 0.027051 | 0.0 | 2.94 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07749 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 102 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 : 306977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306977 -389.18254 -389.18254 -344.79577 -259.83059 -130.20227 -644.35445 -389.18254 0 307000 -389.18934 -389.18934 2.8370645 47.129546 -23.659268 -14.959085 -389.18934 0 307100 -389.19108 -389.19108 13.78316 41.277397 15.047223 -14.975141 -389.19108 0 307200 -389.19113 -389.19113 2.4369206 1.8134883 3.4335152 2.0637584 -389.19113 0 307300 -389.19113 -389.19113 0.23149512 0.47484798 0.17476613 0.044871242 -389.19113 0 307400 -389.19113 -389.19113 0.050616683 0.055517616 0.063581606 0.032750827 -389.19113 0 307500 -389.19113 -389.19113 -0.0070511624 -0.018356832 0.032832504 -0.03562916 -389.19113 0 307600 -389.19113 -389.19113 -1.468532e-05 -0.0010600136 0.0019147742 -0.00089881656 -389.19113 0 307700 -389.19113 -389.19113 -7.5555982e-05 -0.00010710747 -5.1518439e-05 -6.8042037e-05 -389.19113 0 307800 -389.19113 -389.19113 -5.6678227e-09 -6.9718322e-09 -1.6733208e-08 6.7015717e-09 -389.19113 0 307900 -389.19113 -389.19113 1.1195111e-08 2.295705e-08 -8.568071e-09 1.9196354e-08 -389.19113 0 307939 -389.19113 -389.19113 -2.958515e-09 -6.0363265e-09 -5.5451329e-11 -2.7837673e-09 -389.19113 0 Loop time of 1.08465 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 = -389.182536638 -389.191133941 -389.191133941 Force two-norm initial, final = 0.879079 8.85861e-12 Force max component initial, final = 0.778155 7.28382e-12 Final line search alpha, max atom move = 1 7.28382e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9022 | 0.9022 | 0.9022 | 0.0 | 83.18 Neigh | 0.057213 | 0.057213 | 0.057213 | 0.0 | 5.27 Comm | 0.031687 | 0.031687 | 0.031687 | 0.0 | 2.92 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.10 Other | | 0.09229 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 121 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 : 307939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307939 -389.26273 -389.26273 -307.07851 -201.82966 -121.76165 -597.64421 -389.26273 0 308000 -389.26897 -389.26897 -0.70699608 0.31389529 0.58445391 -3.0193374 -389.26897 0 308100 -389.26927 -389.26927 -3.9191176 -1.2818405 -6.780583 -3.6949294 -389.26927 0 308200 -389.26927 -389.26927 0.45233848 0.17581741 1.0383645 0.14283356 -389.26927 0 308300 -389.26927 -389.26927 0.12704767 -0.22234822 0.23538715 0.36810409 -389.26927 0 308400 -389.26928 -389.26928 -0.20460774 -0.057467101 -0.33449322 -0.22186291 -389.26928 0 308500 -389.26928 -389.26928 -0.11350486 -0.13037637 -0.10300296 -0.10713524 -389.26928 0 308600 -389.26928 -389.26928 -0.19670354 -0.17205392 -0.22113005 -0.19692665 -389.26928 0 308700 -389.26928 -389.26928 0.051747372 0.036579454 -0.0016032308 0.12026589 -389.26928 0 308800 -389.26928 -389.26928 0.027290026 -0.075462491 0.099034789 0.058297779 -389.26928 0 308900 -389.26928 -389.26928 0.12080156 0.17759445 0.098044662 0.086765557 -389.26928 0 308935 -389.26928 -389.26928 -0.018532781 -0.015782 0.0053924445 -0.045208787 -389.26928 0 Loop time of 1.08702 on 1 procs for 996 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 = -389.262725489 -389.26927585 -389.26927585 Force two-norm initial, final = 0.798879 8.60725e-05 Force max component initial, final = 0.721191 5.45636e-05 Final line search alpha, max atom move = 1 5.45636e-05 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91977 | 0.91977 | 0.91977 | 0.0 | 84.61 Neigh | 0.040891 | 0.040891 | 0.040891 | 0.0 | 3.76 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 2.87 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.09 Other | | 0.09393 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308935 -389.34044 -389.34044 -257.68206 -145.6967 -105.19836 -522.15113 -389.34044 0 309000 -389.34464 -389.34464 -51.801644 -53.939602 -66.516592 -34.948739 -389.34464 0 309100 -389.34483 -389.34483 0.012498918 -0.02942572 -0.32038642 0.38730889 -389.34483 0 309200 -389.34484 -389.34484 0.52452633 0.64755908 0.43563682 0.49038308 -389.34484 0 309300 -389.34484 -389.34484 0.025901189 0.037908781 -0.015728135 0.05552292 -389.34484 0 309400 -389.34484 -389.34484 0.097992954 0.1896094 0.23686181 -0.13249235 -389.34484 0 309500 -389.34484 -389.34484 0.025287101 0.022509748 -0.033317022 0.086668578 -389.34484 0 309600 -389.34484 -389.34484 0.028855655 0.024526066 -3.1710673e-05 0.062072609 -389.34484 0 309700 -389.34484 -389.34484 -0.00013269974 0.0024417515 -0.0030864732 0.00024662248 -389.34484 0 309719 -389.34484 -389.34484 0.00029222011 0.00035954108 0.00024491456 0.0002722047 -389.34484 0 Loop time of 0.879747 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 = -389.340440479 -389.34483629 -389.34483629 Force two-norm initial, final = 0.685757 7.51673e-07 Force max component initial, final = 0.629697 4.33323e-07 Final line search alpha, max atom move = 1 4.33323e-07 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73225 | 0.73225 | 0.73225 | 0.0 | 83.23 Neigh | 0.045374 | 0.045374 | 0.045374 | 0.0 | 5.16 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.97 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.17 Other | | 0.0744 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 88 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 : 309719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309719 -389.40698 -389.40698 -205.17625 -102.43733 -83.335069 -429.75633 -389.40698 0 309800 -389.40952 -389.40952 31.726189 19.516123 48.492897 27.169546 -389.40952 0 309900 -389.40957 -389.40957 0.33264914 -0.56906788 3.0354884 -1.4684731 -389.40957 0 310000 -389.40957 -389.40957 -0.034670453 -0.03039177 -0.0094526448 -0.064166943 -389.40957 0 310100 -389.40957 -389.40957 0.052255734 0.048776637 0.060590077 0.047400489 -389.40957 0 310200 -389.40957 -389.40957 0.0008565929 -0.0068469431 0.0037117946 0.0057049272 -389.40957 0 310300 -389.40957 -389.40957 -3.1286088e-06 -1.1264645e-05 -1.3612295e-05 1.5491113e-05 -389.40957 0 310400 -389.40957 -389.40957 -3.8218719e-06 3.0278107e-06 -1.9704612e-05 5.2111857e-06 -389.40957 0 310500 -389.40957 -389.40957 -1.0553854e-09 1.0566782e-09 -7.2137211e-09 2.9908868e-09 -389.40957 0 310535 -389.40957 -389.40957 -1.2359633e-08 2.504472e-08 -3.1777643e-08 -3.0345975e-08 -389.40957 0 Loop time of 0.896498 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406981239 -389.409574848 -389.409574848 Force two-norm initial, final = 0.556639 6.21525e-11 Force max component initial, final = 0.518022 3.82893e-11 Final line search alpha, max atom move = 1 3.82893e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75992 | 0.75992 | 0.75992 | 0.0 | 84.77 Neigh | 0.031084 | 0.031084 | 0.031084 | 0.0 | 3.47 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 2.91 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.10 Other | | 0.07838 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 310535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310535 -389.45612 -389.45612 -153.80195 -75.126176 -59.032721 -327.24695 -389.45612 0 310600 -389.45736 -389.45736 6.9807043 22.601279 -6.8341851 5.1750188 -389.45736 0 310700 -389.45739 -389.45739 2.5278563 4.9345947 1.2479417 1.4010326 -389.45739 0 310800 -389.45739 -389.45739 2.1535414 -0.051085019 5.0719009 1.4398083 -389.45739 0 310900 -389.4574 -389.4574 -0.84312788 -4.4648653 -4.2625927 6.1980744 -389.4574 0 311000 -389.4574 -389.4574 -0.026871033 -0.036935341 0.08671178 -0.13038954 -389.4574 0 311069 -389.4574 -389.4574 0.00097597893 0.0030125657 0.0031086482 -0.0031932771 -389.4574 0 Loop time of 0.616811 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456122554 -389.457400018 -389.457400018 Force two-norm initial, final = 0.419995 1.24745e-05 Force max component initial, final = 0.394318 3.8483e-06 Final line search alpha, max atom move = 1 3.8483e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51926 | 0.51926 | 0.51926 | 0.0 | 84.19 Neigh | 0.025973 | 0.025973 | 0.025973 | 0.0 | 4.21 Comm | 0.017578 | 0.017578 | 0.017578 | 0.0 | 2.85 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.10 Other | | 0.05328 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 311069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311069 -389.48423 -389.48423 -102.12417 -54.982353 -34.792979 -216.59718 -389.48423 0 311100 -389.48461 -389.48461 -66.134969 -71.656483 -44.899506 -81.848917 -389.48461 0 311200 -389.48467 -389.48467 -3.608945 -3.0660492 -3.8020829 -3.958703 -389.48467 0 311300 -389.48468 -389.48468 0.11165387 0.40563906 -0.18318453 0.11250707 -389.48468 0 311400 -389.48468 -389.48468 -0.28024932 -0.063029259 -0.26364927 -0.51406944 -389.48468 0 311500 -389.48468 -389.48468 -0.00088669342 -0.0087704466 0.0014617347 0.0046486316 -389.48468 0 311600 -389.48468 -389.48468 -1.6164556e-07 -5.88176e-08 2.1551304e-06 -2.5812495e-06 -389.48468 0 311700 -389.48468 -389.48468 2.3317075e-10 -4.0176005e-09 8.3482901e-09 -3.6311774e-09 -389.48468 0 311766 -389.48468 -389.48468 -6.298878e-09 -3.4680187e-09 -7.2754708e-09 -8.1531444e-09 -389.48468 0 Loop time of 0.777785 on 1 procs for 697 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 = -389.484231605 -389.484678058 -389.484678058 Force two-norm initial, final = 0.276567 1.44639e-11 Force max component initial, final = 0.260925 9.82263e-12 Final line search alpha, max atom move = 1 9.82263e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65752 | 0.65752 | 0.65752 | 0.0 | 84.54 Neigh | 0.029752 | 0.029752 | 0.029752 | 0.0 | 3.83 Comm | 0.022421 | 0.022421 | 0.022421 | 0.0 | 2.88 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.06718 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 311766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311766 -389.49023 -389.49023 -50.602989 -34.405437 -13.120835 -104.28269 -389.49023 0 311800 -389.49029 -389.49029 -5.8624738 -13.084319 -5.1707658 0.66766309 -389.49029 0 311900 -389.49029 -389.49029 -0.32148138 -0.90674311 0.18015796 -0.23785899 -389.49029 0 312000 -389.49029 -389.49029 -0.53802735 -0.88584874 0.10279122 -0.83102455 -389.49029 0 312100 -389.4903 -389.4903 -0.19005007 -0.25350546 -0.2301811 -0.086463657 -389.4903 0 312200 -389.4903 -389.4903 0.038832053 -0.015569095 0.17639781 -0.044332556 -389.4903 0 312300 -389.4903 -389.4903 -0.0044641291 -0.014485489 0.022746812 -0.021653709 -389.4903 0 312400 -389.4903 -389.4903 -0.012312176 -0.028706027 -0.0080307548 -0.00019974746 -389.4903 0 312500 -389.4903 -389.4903 -2.1224052e-06 0.0001366701 0.00017595447 -0.00031899179 -389.4903 0 312600 -389.4903 -389.4903 1.6055128e-07 1.7711165e-07 1.7217736e-07 1.3236483e-07 -389.4903 0 312647 -389.4903 -389.4903 -4.6281038e-09 3.3680408e-09 -1.9932567e-08 2.6802151e-09 -389.4903 0 Loop time of 0.965238 on 1 procs for 881 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 = -389.490230573 -389.49029515 -389.49029515 Force two-norm initial, final = 0.1338 3.39598e-11 Force max component initial, final = 0.125605 2.40055e-11 Final line search alpha, max atom move = 1 2.40055e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84085 | 0.84085 | 0.84085 | 0.0 | 87.11 Neigh | 0.010785 | 0.010785 | 0.010785 | 0.0 | 1.12 Comm | 0.026566 | 0.026566 | 0.026566 | 0.0 | 2.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.11 Other | | 0.0858 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 312647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312647 -389.47552 -389.47552 2.0663166 -6.0785876 4.8602066 7.4173309 -389.47552 0 312700 -389.47557 -389.47557 -0.20594573 -0.20727928 -0.20517322 -0.2053847 -389.47557 0 312800 -389.47557 -389.47557 2.88989e-05 -0.036891388 0.028633854 0.0083442304 -389.47557 0 312900 -389.47557 -389.47557 -0.00014234021 -0.00015813798 -0.00012251809 -0.00014636454 -389.47557 0 313000 -389.47557 -389.47557 1.9673772e-09 -1.6528452e-07 -3.1448221e-07 4.8566886e-07 -389.47557 0 313100 -389.47557 -389.47557 1.9399711e-09 8.2205129e-09 1.2873357e-08 -1.5273956e-08 -389.47557 0 313194 -389.47557 -389.47557 2.171504e-09 1.3394999e-09 2.5906351e-09 2.584377e-09 -389.47557 0 Loop time of 0.567974 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 = -389.475515982 -389.475573036 -389.475573036 Force two-norm initial, final = 0.0318277 5.61662e-12 Force max component initial, final = 0.0098248 3.1201e-12 Final line search alpha, max atom move = 1 3.1201e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49919 | 0.49919 | 0.49919 | 0.0 | 87.89 Neigh | 0.003109 | 0.003109 | 0.003109 | 0.0 | 0.55 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 2.70 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04969 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 313194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313194 -389.44346 -389.44346 53.608128 29.459804 18.339841 113.02474 -389.44346 0 313200 -389.44369 -389.44369 5.9286126 -0.57935452 -5.3217462 23.686939 -389.44369 0 313300 -389.4438 -389.4438 2.7565506 1.5377972 3.09881 3.6330447 -389.4438 0 313400 -389.4438 -389.4438 -0.48904936 0.6828418 -0.43251426 -1.7174756 -389.4438 0 313500 -389.4438 -389.4438 -0.16799188 -1.1257021 0.40288913 0.21883729 -389.4438 0 313600 -389.4438 -389.4438 0.035542022 0.047012857 0.033315457 0.026297752 -389.4438 0 313616 -389.4438 -389.4438 0.052937276 0.0800106 0.044526504 0.034274723 -389.4438 0 Loop time of 0.503527 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 = -389.443456134 -389.443797514 -389.443797514 Force two-norm initial, final = 0.154018 0.000121975 Force max component initial, final = 0.136125 9.63742e-05 Final line search alpha, max atom move = 1 9.63742e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42451 | 0.42451 | 0.42451 | 0.0 | 84.31 Neigh | 0.02036 | 0.02036 | 0.02036 | 0.0 | 4.04 Comm | 0.014623 | 0.014623 | 0.014623 | 0.0 | 2.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.10 Other | | 0.04342 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 313616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313616 -389.39842 -389.39842 137.64212 55.812781 72.48685 284.62674 -389.39842 0 313700 -389.39943 -389.39943 -4.2193475 -1.7167834 -3.5510964 -7.3901628 -389.39943 0 313800 -389.39944 -389.39944 -0.095935529 -1.3063231 -1.1509721 2.1694886 -389.39944 0 313900 -389.39944 -389.39944 -0.012025804 0.059872784 0.046930828 -0.14288102 -389.39944 0 314000 -389.39944 -389.39944 0.091037728 0.12332799 0.065241294 0.084543899 -389.39944 0 314100 -389.39944 -389.39944 0.00047039749 0.001363533 -0.00077681949 0.00082447894 -389.39944 0 314200 -389.39944 -389.39944 8.7371596e-06 2.0639719e-06 1.3364058e-05 1.0783449e-05 -389.39944 0 314300 -389.39944 -389.39944 2.2706561e-06 2.087154e-06 2.9567354e-06 1.7680789e-06 -389.39944 0 314393 -389.39944 -389.39944 -1.7443182e-08 -1.5394652e-08 -2.1171601e-08 -1.5763294e-08 -389.39944 0 Loop time of 0.858862 on 1 procs for 777 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 = -389.398420315 -389.399444657 -389.399444657 Force two-norm initial, final = 0.369149 6.55875e-11 Force max component initial, final = 0.342832 2.55076e-11 Final line search alpha, max atom move = 1 2.55076e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71559 | 0.71559 | 0.71559 | 0.0 | 83.32 Neigh | 0.045497 | 0.045497 | 0.045497 | 0.0 | 5.30 Comm | 0.025091 | 0.025091 | 0.025091 | 0.0 | 2.92 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.10 Other | | 0.07174 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 90 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 : 314393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314393 -389.34936 -389.34936 113.34661 81.285804 27.278077 231.47595 -389.34936 0 314400 -389.35007 -389.35007 -8.6142167 -6.6850314 13.626445 -32.784064 -389.35007 0 314500 -389.35049 -389.35049 -1.2638977 -1.6414599 -1.4251057 -0.72512739 -389.35049 0 314600 -389.35049 -389.35049 -0.16306037 -0.4361394 -1.1566809 1.1036392 -389.35049 0 314700 -389.35049 -389.35049 0.39658145 0.27186193 -0.072960438 0.99084286 -389.35049 0 314800 -389.35049 -389.35049 0.20624824 0.2011369 0.16558288 0.25202493 -389.35049 0 314900 -389.35049 -389.35049 0.011935463 0.0098284663 0.013465266 0.012512656 -389.35049 0 314916 -389.35049 -389.35049 0.006044797 0.0070143205 0.0069428231 0.0041772472 -389.35049 0 Loop time of 0.596537 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34936334 -389.350491012 -389.350491012 Force two-norm initial, final = 0.312651 1.29506e-05 Force max component initial, final = 0.278875 8.45232e-06 Final line search alpha, max atom move = 1 8.45232e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4889 | 0.4889 | 0.4889 | 0.0 | 81.96 Neigh | 0.040147 | 0.040147 | 0.040147 | 0.0 | 6.73 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 2.94 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.03 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.09 Other | | 0.04925 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 80 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 : 314916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314916 -389.29498 -389.29498 151.43425 118.5806 30.775104 304.94705 -389.29498 0 315000 -389.29671 -389.29671 -4.230118 6.290666 -14.99331 -3.9877105 -389.29671 0 315100 -389.29672 -389.29672 -1.7019508 0.17235045 -3.8115617 -1.4666413 -389.29672 0 315200 -389.29672 -389.29672 -0.93181462 -0.32047691 -0.75306389 -1.7219031 -389.29672 0 315300 -389.29672 -389.29672 -0.26762903 -0.87157319 -0.35280547 0.42149158 -389.29672 0 315400 -389.29672 -389.29672 -0.0040198001 -0.0044661576 -0.0040091219 -0.0035841208 -389.29672 0 315500 -389.29672 -389.29672 -2.4778243e-06 3.3968542e-05 2.5239856e-06 -4.3926e-05 -389.29672 0 315600 -389.29672 -389.29672 3.7067289e-07 4.3611877e-07 5.7144179e-07 1.0445812e-07 -389.29672 0 315700 -389.29672 -389.29672 6.5927173e-09 1.0763788e-08 -1.2704861e-08 2.1719225e-08 -389.29672 0 315713 -389.29672 -389.29672 1.0963306e-09 2.3627361e-09 -1.0288513e-09 1.9551068e-09 -389.29672 0 Loop time of 0.90315 on 1 procs for 797 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 = -389.294982212 -389.296720333 -389.296720333 Force two-norm initial, final = 0.411477 1.00039e-11 Force max component initial, final = 0.367466 2.84783e-12 Final line search alpha, max atom move = 1 2.84783e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75863 | 0.75863 | 0.75863 | 0.0 | 84.00 Neigh | 0.039896 | 0.039896 | 0.039896 | 0.0 | 4.42 Comm | 0.026749 | 0.026749 | 0.026749 | 0.0 | 2.96 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.10 Other | | 0.07681 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 315713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315713 -389.24173 -389.24173 179.38032 149.91142 31.061232 357.1683 -389.24173 0 315800 -389.24393 -389.24393 -0.31527168 -2.7979914 -0.074799125 1.9269755 -389.24393 0 315900 -389.24396 -389.24396 -0.39454011 -0.28919624 -0.91421809 0.019794015 -389.24396 0 316000 -389.24396 -389.24396 -0.25612799 -0.85176828 -1.7011417 1.784526 -389.24396 0 316100 -389.24396 -389.24396 0.072251019 0.090668349 -0.069765128 0.19584984 -389.24396 0 316200 -389.24396 -389.24396 -0.00030651124 0.0017778424 -0.0035103292 0.00081295301 -389.24396 0 316300 -389.24396 -389.24396 0.00085298537 0.00043480226 -0.0080272019 0.010151356 -389.24396 0 316400 -389.24396 -389.24396 2.6047718e-05 -0.00010534181 0.00025255391 -6.9068938e-05 -389.24396 0 316500 -389.24396 -389.24396 1.341847e-07 1.0005633e-07 2.0323306e-07 9.9264707e-08 -389.24396 0 316600 -389.24396 -389.24396 6.585507e-08 6.0338003e-08 8.423937e-08 5.2987838e-08 -389.24396 0 316664 -389.24396 -389.24396 6.1039557e-08 7.639913e-08 7.8024669e-08 2.8694872e-08 -389.24396 0 Loop time of 1.03437 on 1 procs for 951 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 = -389.241726202 -389.243955723 -389.243955723 Force two-norm initial, final = 0.483052 1.3855e-10 Force max component initial, final = 0.430516 9.41e-11 Final line search alpha, max atom move = 1 9.41e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88281 | 0.88281 | 0.88281 | 0.0 | 85.35 Neigh | 0.032878 | 0.032878 | 0.032878 | 0.0 | 3.18 Comm | 0.029212 | 0.029212 | 0.029212 | 0.0 | 2.82 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.09 Other | | 0.08829 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 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 : 316664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316664 -389.19472 -389.19472 194.25697 170.33537 29.131314 383.30423 -389.19472 0 316700 -389.19683 -389.19683 -14.457334 2.5808976 -15.595141 -30.357759 -389.19683 0 316800 -389.19715 -389.19715 0.55219295 -1.2453359 -0.8332607 3.7351754 -389.19715 0 316900 -389.19716 -389.19716 0.25986775 0.20767455 0.18350176 0.38842693 -389.19716 0 317000 -389.19716 -389.19716 0.14030695 0.027909165 0.032751501 0.36026019 -389.19716 0 317100 -389.19716 -389.19716 0.15510084 0.17510984 0.15012317 0.14006952 -389.19716 0 317200 -389.19716 -389.19716 -0.1228115 -0.10939159 -0.13898426 -0.12005863 -389.19716 0 317300 -389.19716 -389.19716 -9.8093075e-05 -0.00050334352 0.00024836432 -3.9300022e-05 -389.19716 0 317400 -389.19716 -389.19716 2.2286946e-07 -1.6008201e-06 1.8131854e-06 4.5624313e-07 -389.19716 0 317500 -389.19716 -389.19716 -9.4181465e-08 -1.1566213e-07 -1.2951402e-07 -3.7368244e-08 -389.19716 0 317542 -389.19716 -389.19716 1.1814827e-08 1.291745e-08 8.5715105e-09 1.3955521e-08 -389.19716 0 Loop time of 1.01054 on 1 procs for 878 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 = -389.194720078 -389.197158289 -389.197158289 Force two-norm initial, final = 0.519833 2.65271e-11 Force max component initial, final = 0.462183 1.68253e-11 Final line search alpha, max atom move = 1 1.68253e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84713 | 0.84713 | 0.84713 | 0.0 | 83.83 Neigh | 0.044484 | 0.044484 | 0.044484 | 0.0 | 4.40 Comm | 0.030074 | 0.030074 | 0.030074 | 0.0 | 2.98 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.0877 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317542 -389.15747 -389.15747 193.486 174.74635 26.134792 379.57686 -389.15747 0 317600 -389.15957 -389.15957 79.739541 52.400517 110.88192 75.936183 -389.15957 0 317700 -389.15972 -389.15972 -1.251362 -1.6461587 -0.77113246 -1.3367948 -389.15972 0 317800 -389.15972 -389.15972 -0.47963646 -0.30385549 -0.20518764 -0.92986625 -389.15972 0 317900 -389.15972 -389.15972 -0.042047285 -0.012847043 -0.029197666 -0.084097146 -389.15972 0 318000 -389.15972 -389.15972 0.013033665 0.00061100988 0.01611277 0.022377215 -389.15972 0 318100 -389.15972 -389.15972 0.0084561535 0.0081404604 0.010416021 0.0068119796 -389.15972 0 318200 -389.15972 -389.15972 -1.14989e-05 -1.0743345e-05 -1.1093434e-05 -1.265992e-05 -389.15972 0 318300 -389.15972 -389.15972 -6.155409e-08 -1.3242532e-07 2.292356e-09 -5.4529302e-08 -389.15972 0 318375 -389.15972 -389.15972 2.7805887e-09 3.7294528e-09 7.3603769e-09 -2.7480635e-09 -389.15972 0 Loop time of 0.898374 on 1 procs for 833 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 = -389.157471206 -389.159722161 -389.159722161 Force two-norm initial, final = 0.51531 2.14955e-11 Force max component initial, final = 0.457872 8.88454e-12 Final line search alpha, max atom move = 1 8.88454e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76595 | 0.76595 | 0.76595 | 0.0 | 85.26 Neigh | 0.029929 | 0.029929 | 0.029929 | 0.0 | 3.33 Comm | 0.025309 | 0.025309 | 0.025309 | 0.0 | 2.82 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07617 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 318375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318375 -389.13147 -389.13147 175.38919 158.81005 22.905021 344.45251 -389.13147 0 318400 -389.13281 -389.13281 41.42656 32.39681 185.03254 -93.149671 -389.13281 0 318500 -389.13312 -389.13312 -3.5272173 4.6832895 -4.3196059 -10.945335 -389.13312 0 318600 -389.13316 -389.13316 -0.70036793 -1.3830539 -0.48816237 -0.22988754 -389.13316 0 318700 -389.13316 -389.13316 -0.35731963 0.074314425 -0.59480481 -0.55146849 -389.13316 0 318800 -389.13316 -389.13316 0.20265176 0.44481515 0.36967213 -0.206532 -389.13316 0 318866 -389.13316 -389.13316 0.0019699489 0.0023407076 0.0020331794 0.0015359599 -389.13316 0 Loop time of 0.566414 on 1 procs for 491 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 = -389.131469502 -389.133156401 -389.133156401 Force two-norm initial, final = 0.465763 6.56661e-06 Force max component initial, final = 0.415675 2.82539e-06 Final line search alpha, max atom move = 1 2.82539e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45217 | 0.45217 | 0.45217 | 0.0 | 79.83 Neigh | 0.051151 | 0.051151 | 0.051151 | 0.0 | 9.03 Comm | 0.017321 | 0.017321 | 0.017321 | 0.0 | 3.06 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.08 Other | | 0.04521 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 100 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 : 318866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318866 -389.1164 -389.1164 140.6799 121.1657 19.804977 281.06904 -389.1164 0 318900 -389.11721 -389.11721 -2.4537748 -4.7277931 0.61792314 -3.2514544 -389.11721 0 319000 -389.11735 -389.11735 -1.5835899 -1.2170355 -2.9083734 -0.62536073 -389.11735 0 319100 -389.11735 -389.11735 -0.34539391 -0.20569291 -0.35009636 -0.48039247 -389.11735 0 319200 -389.11735 -389.11735 -0.55234837 -0.36304081 -0.88163064 -0.41237366 -389.11735 0 319300 -389.11735 -389.11735 -0.053596203 0.075905483 -0.19072901 -0.045965088 -389.11735 0 319400 -389.11735 -389.11735 -0.0067793127 -0.0061643817 -0.0087016977 -0.0054718587 -389.11735 0 319500 -389.11735 -389.11735 -0.0063487575 -0.012417782 -0.0039769771 -0.0026515136 -389.11735 0 319600 -389.11735 -389.11735 -1.9930808e-06 0.00022434204 5.6288082e-05 -0.00028660937 -389.11735 0 319700 -389.11735 -389.11735 1.5354547e-08 -5.1744838e-08 2.1904675e-07 -1.2123827e-07 -389.11735 0 319796 -389.11735 -389.11735 -1.0126752e-09 -1.5301529e-09 9.1282501e-10 -2.4206977e-09 -389.11735 0 Loop time of 1.03462 on 1 procs for 930 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 = -389.116396279 -389.117346986 -389.117346986 Force two-norm initial, final = 0.374331 6.327e-12 Force max component initial, final = 0.339315 2.9221e-12 Final line search alpha, max atom move = 1 2.9221e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88422 | 0.88422 | 0.88422 | 0.0 | 85.46 Neigh | 0.030084 | 0.030084 | 0.030084 | 0.0 | 2.91 Comm | 0.029562 | 0.029562 | 0.029562 | 0.0 | 2.86 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.10 Other | | 0.0895 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 319796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319796 -389.11103 -389.11103 94.962652 67.014598 17.340881 200.53248 -389.11103 0 319800 -389.11108 -389.11108 -37.241809 -95.724884 -84.60792 68.607377 -389.11108 0 319900 -389.11137 -389.11137 -4.0893504 -3.3012184 -4.9443748 -4.0224579 -389.11137 0 320000 -389.11137 -389.11137 0.60839092 0.57365926 0.84266203 0.40885148 -389.11137 0 320100 -389.11137 -389.11137 0.85200459 0.32101556 0.97991216 1.2550861 -389.11137 0 320200 -389.11138 -389.11138 -0.13037743 -0.12461055 -0.072489273 -0.19403247 -389.11138 0 320300 -389.11138 -389.11138 -0.016377389 -0.017183508 -0.016317719 -0.015630939 -389.11138 0 320400 -389.11138 -389.11138 -4.3944504e-06 -6.5007774e-06 -1.6379133e-05 9.6965593e-06 -389.11138 0 320500 -389.11138 -389.11138 -3.1582924e-07 -1.3961776e-06 -9.9550586e-06 1.0403748e-05 -389.11138 0 320600 -389.11138 -389.11138 -5.9855655e-09 3.3703564e-08 -2.0898193e-08 -3.0762068e-08 -389.11138 0 320643 -389.11138 -389.11138 -5.6279834e-09 -7.7381176e-09 -4.9819867e-09 -4.1638458e-09 -389.11138 0 Loop time of 0.916157 on 1 procs for 847 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1110297 -389.111375208 -389.111375208 Force two-norm initial, final = 0.257611 1.3689e-11 Force max component initial, final = 0.242161 9.34591e-12 Final line search alpha, max atom move = 1 9.34591e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78719 | 0.78719 | 0.78719 | 0.0 | 85.92 Neigh | 0.024577 | 0.024577 | 0.024577 | 0.0 | 2.68 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 2.77 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.0779 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 320643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320643 -389.11426 -389.11426 44.099828 4.7302721 16.11641 111.4528 -389.11426 0 320700 -389.11432 -389.11432 -1.0222814 -1.6405966 1.0218848 -2.4481323 -389.11432 0 320800 -389.11433 -389.11433 -0.19795759 -0.062133141 -0.052171834 -0.47956778 -389.11433 0 320900 -389.11433 -389.11433 -0.2837034 -0.28146172 -0.2128448 -0.35680368 -389.11433 0 321000 -389.11433 -389.11433 -0.12126366 -0.15263958 -0.06534366 -0.14580775 -389.11433 0 321100 -389.11433 -389.11433 0.0008600939 -0.00051292247 0.00081357484 0.0022796293 -389.11433 0 321200 -389.11433 -389.11433 0.00016543439 0.00015238456 0.00018210457 0.00016181404 -389.11433 0 321300 -389.11433 -389.11433 5.0097983e-08 -1.043823e-07 6.0966451e-08 1.937098e-07 -389.11433 0 321400 -389.11433 -389.11433 -2.6976085e-09 -4.8820071e-09 -6.8077839e-09 3.5969656e-09 -389.11433 0 321405 -389.11433 -389.11433 1.0591515e-07 9.0367395e-08 1.3221954e-07 9.5158508e-08 -389.11433 0 Loop time of 0.812435 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 = -389.114258143 -389.114326779 -389.114326779 Force two-norm initial, final = 0.137479 2.25987e-10 Force max component initial, final = 0.134615 1.59713e-10 Final line search alpha, max atom move = 1 1.59713e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70548 | 0.70548 | 0.70548 | 0.0 | 86.84 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 1.69 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.74 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.10 Other | | 0.07004 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 321405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321405 -389.12552 -389.12552 -5.5948974 -55.246984 17.099126 21.363166 -389.12552 0 321500 -389.12569 -389.12569 -1.0925202 -1.0957561 -2.2230712 0.041266733 -389.12569 0 321600 -389.12569 -389.12569 -0.15390451 -0.22847517 -0.12445885 -0.10877952 -389.12569 0 321700 -389.12569 -389.12569 -0.27240061 -0.57045248 0.060862091 -0.30761143 -389.12569 0 321800 -389.12569 -389.12569 0.01617534 0.057933525 -0.0085955889 -0.0008119167 -389.12569 0 321900 -389.12569 -389.12569 3.3031225e-06 2.8601604e-06 -9.9632361e-06 1.7012443e-05 -389.12569 0 322000 -389.12569 -389.12569 5.9893861e-08 4.7052052e-08 4.9056567e-08 8.3572964e-08 -389.12569 0 322045 -389.12569 -389.12569 -6.8022279e-07 -6.666658e-07 -5.6637479e-07 -8.0762778e-07 -389.12569 0 Loop time of 0.718354 on 1 procs for 640 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 = -389.125524874 -389.125690214 -389.125690214 Force two-norm initial, final = 0.0860195 1.43928e-09 Force max component initial, final = 0.0667331 9.75486e-10 Final line search alpha, max atom move = 1 9.75486e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63126 | 0.63126 | 0.63126 | 0.0 | 87.88 Neigh | 0.0028851 | 0.0028851 | 0.0028851 | 0.0 | 0.40 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 2.70 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.064 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 322045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322045 -389.14473 -389.14473 -50.909868 -107.19453 18.703887 -64.238958 -389.14473 0 322100 -389.14527 -389.14527 -0.84739362 -2.7807212 2.1349312 -1.8963908 -389.14527 0 322200 -389.14527 -389.14527 0.34027535 0.56278191 0.63712344 -0.17907929 -389.14527 0 322300 -389.14527 -389.14527 0.80702659 0.68870818 1.1569845 0.57538705 -389.14527 0 322400 -389.14527 -389.14527 0.0051400829 0.11647865 -0.022135579 -0.078922817 -389.14527 0 322500 -389.14527 -389.14527 -5.6023967e-05 0.0044729258 -0.0057991182 0.0011581205 -389.14527 0 322600 -389.14527 -389.14527 0.0019167764 0.0093916471 -0.0047823212 0.0011410034 -389.14527 0 322700 -389.14527 -389.14527 -0.0004013556 7.3049898e-05 -0.0006734938 -0.0006036229 -389.14527 0 322800 -389.14527 -389.14527 -4.3617992e-08 4.2305328e-05 -0.00015489788 0.0001124617 -389.14527 0 322900 -389.14527 -389.14527 3.2121423e-07 -1.5572855e-07 3.0383138e-07 8.1553986e-07 -389.14527 0 322990 -389.14527 -389.14527 -1.6791824e-09 1.8402573e-09 -6.7910908e-09 -8.6713723e-11 -389.14527 0 Loop time of 1.00245 on 1 procs for 945 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 = -389.14472954 -389.145274441 -389.145274441 Force two-norm initial, final = 0.167107 9.44448e-12 Force max component initial, final = 0.129475 8.20052e-12 Final line search alpha, max atom move = 1 8.20052e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87589 | 0.87589 | 0.87589 | 0.0 | 87.38 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 1.18 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 2.70 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.10 Other | | 0.08652 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 24 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 : 322990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322990 -389.17177 -389.17177 -89.298366 -146.76289 19.422866 -140.55507 -389.17177 0 323000 -389.17259 -389.17259 -11.350763 54.801504 -76.407407 -12.446386 -389.17259 0 323100 -389.1728 -389.1728 1.5237533 1.5063598 -1.5198133 4.5847135 -389.1728 0 323200 -389.1728 -389.1728 0.63808086 1.512859 0.89380922 -0.49242569 -389.1728 0 323300 -389.1728 -389.1728 0.47300622 -0.059916913 0.84688828 0.63204729 -389.1728 0 323400 -389.17281 -389.17281 -0.091915936 -0.036043834 -0.30470179 0.064997817 -389.17281 0 323500 -389.17281 -389.17281 -0.065692087 -0.096050439 -0.047426977 -0.053598845 -389.17281 0 323600 -389.17281 -389.17281 -0.016627383 -0.048361437 0.013480532 -0.015001244 -389.17281 0 323700 -389.17281 -389.17281 -0.00057010614 -0.00064442756 -0.00046308503 -0.00060280582 -389.17281 0 323800 -389.17281 -389.17281 3.6064333e-08 6.3869251e-06 -3.1169127e-06 -3.1618194e-06 -389.17281 0 323900 -389.17281 -389.17281 2.5159681e-08 1.2870609e-08 1.9703204e-08 4.2905232e-08 -389.17281 0 323971 -389.17281 -389.17281 5.8662804e-09 7.9914884e-09 -1.0931356e-09 1.0700488e-08 -389.17281 0 Loop time of 1.05572 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.171769468 -389.172806716 -389.172806716 Force two-norm initial, final = 0.261933 1.92503e-11 Force max component initial, final = 0.177242 1.29224e-11 Final line search alpha, max atom move = 1 1.29224e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92661 | 0.92661 | 0.92661 | 0.0 | 87.77 Neigh | 0.0059881 | 0.0059881 | 0.0059881 | 0.0 | 0.57 Comm | 0.028694 | 0.028694 | 0.028694 | 0.0 | 2.72 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.10 Other | | 0.09318 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 12 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 : 323971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323971 -389.20594 -389.20594 -117.40662 -169.34589 18.533511 -201.40747 -389.20594 0 324000 -389.20727 -389.20727 -25.995423 -2.6173946 -57.045636 -18.323237 -389.20727 0 324100 -389.20738 -389.20738 -3.0216929 -4.756549 -4.3823883 0.073858515 -389.20738 0 324200 -389.20739 -389.20739 -1.2963287 -1.0772046 -0.7392004 -2.0725811 -389.20739 0 324300 -389.20739 -389.20739 -0.66129728 -1.1996946 -0.3616446 -0.42255262 -389.20739 0 324400 -389.20739 -389.20739 0.075506645 -0.48948301 0.27053683 0.44546612 -389.20739 0 324500 -389.20739 -389.20739 -0.00093640262 0.0038735045 0.0020223417 -0.008705054 -389.20739 0 324600 -389.20739 -389.20739 -0.0044188647 -0.0048850891 -0.0050848377 -0.0032866672 -389.20739 0 324700 -389.20739 -389.20739 -5.7127154e-05 -5.9744635e-05 -5.4541476e-05 -5.7095352e-05 -389.20739 0 324800 -389.20739 -389.20739 3.2173715e-07 4.5390281e-07 2.5065429e-07 2.6065436e-07 -389.20739 0 324849 -389.20739 -389.20739 -5.2449932e-09 -4.738549e-09 -1.269567e-09 -9.7268637e-09 -389.20739 0 Loop time of 0.984962 on 1 procs for 878 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 = -389.20594449 -389.207391242 -389.207391242 Force two-norm initial, final = 0.334468 2.0573e-11 Force max component initial, final = 0.243182 1.17442e-11 Final line search alpha, max atom move = 1 1.17442e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8392 | 0.8392 | 0.8392 | 0.0 | 85.20 Neigh | 0.032659 | 0.032659 | 0.032659 | 0.0 | 3.32 Comm | 0.028172 | 0.028172 | 0.028172 | 0.0 | 2.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.10 Other | | 0.08381 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 324849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324849 -389.24545 -389.24545 -132.48088 -172.18514 16.200979 -241.45848 -389.24545 0 324900 -389.24698 -389.24698 6.3657193 3.8442988 9.3597624 5.8930968 -389.24698 0 325000 -389.24707 -389.24707 1.6095554 2.6748547 0.83902728 1.3147843 -389.24707 0 325100 -389.24708 -389.24708 -0.004772354 -0.0010183454 -0.071823471 0.058524754 -389.24708 0 325200 -389.24708 -389.24708 -8.4830248e-05 0.0010980676 -0.0023018933 0.00094933493 -389.24708 0 325300 -389.24708 -389.24708 -7.9622806e-07 -5.722375e-06 -8.0450396e-06 1.137873e-05 -389.24708 0 325393 -389.24708 -389.24708 -1.7430052e-08 -1.69327e-08 -1.8905055e-08 -1.6452402e-08 -389.24708 0 Loop time of 0.611009 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245453141 -389.247075347 -389.247075347 Force two-norm initial, final = 0.374197 4.6841e-11 Force max component initial, final = 0.291463 2.28096e-11 Final line search alpha, max atom move = 1 2.28096e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51926 | 0.51926 | 0.51926 | 0.0 | 84.98 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 3.43 Comm | 0.01761 | 0.01761 | 0.01761 | 0.0 | 2.88 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05244 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 325393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325393 -389.28716 -389.28716 -134.1353 -157.10543 13.468421 -258.76888 -389.28716 0 325400 -389.28813 -389.28813 11.071509 16.67855 11.18326 5.3527172 -389.28813 0 325500 -389.28868 -389.28868 1.214553 0.40691386 2.3613289 0.87541623 -389.28868 0 325600 -389.28868 -389.28868 0.59310433 -0.0043625167 0.20717128 1.5765042 -389.28868 0 325700 -389.28868 -389.28868 1.4612327 1.9596148 1.2568319 1.1672513 -389.28868 0 325800 -389.28868 -389.28868 -0.012809022 -0.49459766 -0.13580892 0.59197951 -389.28868 0 325900 -389.28868 -389.28868 -0.010389333 -0.01262649 -0.013471129 -0.0050703811 -389.28868 0 326000 -389.28868 -389.28868 -3.5504297e-06 -7.3465149e-06 -7.6111044e-07 -2.5436638e-06 -389.28868 0 326100 -389.28868 -389.28868 -9.1327095e-09 -1.2921567e-07 1.0204608e-07 -2.2853536e-10 -389.28868 0 326200 -389.28868 -389.28868 -3.5701847e-08 -4.3262255e-08 -2.8822493e-08 -3.5020792e-08 -389.28868 0 326243 -389.28868 -389.28868 5.8133169e-09 1.3240953e-08 -1.6966676e-09 5.8956657e-09 -389.28868 0 Loop time of 0.931615 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 = -389.287163935 -389.288682374 -389.288682374 Force two-norm initial, final = 0.379923 1.80086e-11 Force max component initial, final = 0.312271 1.59763e-11 Final line search alpha, max atom move = 1 1.59763e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79868 | 0.79868 | 0.79868 | 0.0 | 85.73 Neigh | 0.026241 | 0.026241 | 0.026241 | 0.0 | 2.82 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 2.80 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.12 Other | | 0.07935 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 50 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 : 326243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326243 -389.3268 -389.3268 -122.7877 -128.73843 12.427713 -252.05238 -389.3268 0 326300 -389.32791 -389.32791 8.2471826 15.693031 7.8327937 1.2157235 -389.32791 0 326400 -389.32798 -389.32798 0.25798375 0.66306839 0.31808196 -0.20719911 -389.32798 0 326500 -389.32798 -389.32798 0.15333709 0.28417224 0.018593799 0.15724524 -389.32798 0 326600 -389.32798 -389.32798 -0.083304601 -0.31931094 0.010926051 0.058471087 -389.32798 0 326700 -389.32798 -389.32798 -0.0026035058 -0.0077221987 -0.0016084413 0.0015201226 -389.32798 0 326722 -389.32798 -389.32798 -0.014272994 0.0037485268 -0.012657591 -0.033909919 -389.32798 0 Loop time of 0.537751 on 1 procs for 479 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 = -389.326798 -389.327982647 -389.327982647 Force two-norm initial, final = 0.35336 4.42085e-05 Force max component initial, final = 0.304083 4.09125e-05 Final line search alpha, max atom move = 1 4.09125e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45634 | 0.45634 | 0.45634 | 0.0 | 84.86 Neigh | 0.020112 | 0.020112 | 0.020112 | 0.0 | 3.74 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 2.82 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04552 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 326722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326722 -389.35945 -389.35945 -101.37643 -94.624691 13.902274 -223.40687 -389.35945 0 326800 -389.36019 -389.36019 9.9120422 -1.5208556 12.73313 18.523852 -389.36019 0 326900 -389.36019 -389.36019 1.5459018 3.7592712 0.79696827 0.081465835 -389.36019 0 327000 -389.3602 -389.3602 0.73188778 1.577589 0.02961811 0.58845625 -389.3602 0 327100 -389.3602 -389.3602 -0.58837802 -0.33861871 -0.47271528 -0.95380006 -389.3602 0 327200 -389.3602 -389.3602 0.0001137152 0.00048521107 -0.0040013487 0.0038572832 -389.3602 0 327300 -389.3602 -389.3602 -0.00089046726 -0.00063715429 -0.00062948124 -0.0014047663 -389.3602 0 327383 -389.3602 -389.3602 4.3696551e-06 2.5799239e-06 6.6694612e-06 3.8595802e-06 -389.3602 0 Loop time of 0.762569 on 1 procs for 661 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 = -389.359452694 -389.360196662 -389.360196662 Force two-norm initial, final = 0.300955 9.83608e-09 Force max component initial, final = 0.26946 8.04191e-09 Final line search alpha, max atom move = 1 8.04191e-09 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64764 | 0.64764 | 0.64764 | 0.0 | 84.93 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 3.66 Comm | 0.021353 | 0.021353 | 0.021353 | 0.0 | 2.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.11 Other | | 0.06467 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 327383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327383 -389.38035 -389.38035 -73.935368 -63.395 17.971207 -176.38231 -389.38035 0 327400 -389.38062 -389.38062 -7.65913 3.1753978 -6.2090035 -19.943784 -389.38062 0 327500 -389.38068 -389.38068 -0.22047206 0.13996231 -0.50243312 -0.29894537 -389.38068 0 327600 -389.38068 -389.38068 0.58098814 0.71790254 0.50276313 0.52229876 -389.38068 0 327700 -389.38068 -389.38068 0.0005362985 0.00024678413 0.0016700165 -0.0003079051 -389.38068 0 327800 -389.38068 -389.38068 4.6916897e-06 2.7464146e-05 3.6438491e-05 -4.9827568e-05 -389.38068 0 327900 -389.38068 -389.38068 2.2632198e-08 3.4748306e-08 1.0313708e-07 -6.9988794e-08 -389.38068 0 327966 -389.38068 -389.38068 -6.3049226e-10 -9.2567113e-10 -9.5600914e-10 -9.7965141e-12 -389.38068 0 Loop time of 0.659013 on 1 procs for 583 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 = -389.380347997 -389.380684053 -389.380684053 Force two-norm initial, final = 0.230667 6.26193e-12 Force max component initial, final = 0.212702 1.65383e-12 Final line search alpha, max atom move = 1 1.65383e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55125 | 0.55125 | 0.55125 | 0.0 | 83.65 Neigh | 0.033134 | 0.033134 | 0.033134 | 0.0 | 5.03 Comm | 0.018937 | 0.018937 | 0.018937 | 0.0 | 2.87 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.10 Other | | 0.05495 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 327966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327966 -389.38556 -389.38556 -41.920535 -37.664285 26.029005 -114.12633 -389.38556 0 328000 -389.38563 -389.38563 4.1030386 6.0199678 4.7033489 1.585799 -389.38563 0 328100 -389.38564 -389.38564 0.5026238 0.57334744 0.63645333 0.29807062 -389.38564 0 328200 -389.38564 -389.38564 0.063916771 0.075047883 0.072359609 0.044342822 -389.38564 0 328300 -389.38564 -389.38564 0.00081733198 0.00019265107 -0.00021663347 0.0024759783 -389.38564 0 328330 -389.38564 -389.38564 0.00011900506 -0.00020556936 -0.00059133974 0.0011539243 -389.38564 0 Loop time of 0.418834 on 1 procs for 364 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 = -389.385564363 -389.385644675 -389.385644675 Force two-norm initial, final = 0.148849 3.49381e-06 Force max component initial, final = 0.137608 1.39144e-06 Final line search alpha, max atom move = 1 1.39144e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35426 | 0.35426 | 0.35426 | 0.0 | 84.58 Neigh | 0.016744 | 0.016744 | 0.016744 | 0.0 | 4.00 Comm | 0.011892 | 0.011892 | 0.011892 | 0.0 | 2.84 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03544 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 328330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328330 -389.37273 -389.37273 -5.0167437 -15.647676 38.275589 -37.678144 -389.37273 0 328400 -389.37281 -389.37281 0.010052327 -0.031902455 0.088039759 -0.025980322 -389.37281 0 328500 -389.37281 -389.37281 0.00077878554 0.007141274 0.0027412152 -0.0075461326 -389.37281 0 328600 -389.37281 -389.37281 0.00010869838 8.7452788e-05 0.00013348674 0.00010515561 -389.37281 0 328700 -389.37281 -389.37281 1.502109e-06 9.8943364e-06 -5.4424877e-06 5.4478435e-08 -389.37281 0 328791 -389.37281 -389.37281 5.8124091e-08 5.7863551e-08 5.2635457e-08 6.3873265e-08 -389.37281 0 Loop time of 0.478461 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372729964 -389.372808452 -389.372808452 Force two-norm initial, final = 0.0753141 1.21927e-10 Force max component initial, final = 0.0461476 7.70134e-11 Final line search alpha, max atom move = 1 7.70134e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42141 | 0.42141 | 0.42141 | 0.0 | 88.08 Neigh | 0.002367 | 0.002367 | 0.002367 | 0.0 | 0.49 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 2.68 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.10 Other | | 0.04131 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 328791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328791 -389.34141 -389.34141 38.829843 9.7414283 53.144256 53.603845 -389.34141 0 328800 -389.34179 -389.34179 -47.628306 1.7021718 -92.032141 -52.554949 -389.34179 0 328900 -389.34183 -389.34183 0.82824988 1.3553999 0.24463081 0.88471893 -389.34183 0 329000 -389.34184 -389.34184 0.75257151 0.59105298 1.7034713 -0.036809739 -389.34184 0 329100 -389.34184 -389.34184 0.45329437 0.63748277 0.014956781 0.70744354 -389.34184 0 329200 -389.34184 -389.34184 -0.0056420946 0.0059034952 -0.048947 0.026117221 -389.34184 0 329300 -389.34184 -389.34184 -7.4452385e-06 0.00012496486 -0.00041806533 0.00027076475 -389.34184 0 329400 -389.34184 -389.34184 -6.7931802e-06 -8.7546065e-06 -5.8259483e-06 -5.7989857e-06 -389.34184 0 329500 -389.34184 -389.34184 -6.1365758e-10 1.8304651e-09 -2.1044018e-09 -1.5670361e-09 -389.34184 0 329563 -389.34184 -389.34184 6.444689e-09 8.7863352e-09 5.1860284e-09 5.3617033e-09 -389.34184 0 Loop time of 0.86432 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 = energy tolerance Energy initial, next-to-last, final = -389.341408544 -389.341836344 -389.341836344 Force two-norm initial, final = 0.115948 1.47848e-11 Force max component initial, final = 0.0646283 1.05949e-11 Final line search alpha, max atom move = 1 1.05949e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75378 | 0.75378 | 0.75378 | 0.0 | 87.21 Neigh | 0.010234 | 0.010234 | 0.010234 | 0.0 | 1.18 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 2.71 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.10 Other | | 0.07584 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 329563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329563 -389.29343 -389.29343 89.968928 46.395358 68.517222 154.9942 -389.29343 0 329600 -389.29458 -389.29458 -30.805083 -24.916752 -28.141203 -39.357294 -389.29458 0 329700 -389.29464 -389.29464 -0.85455464 2.4082725 -0.87840196 -4.0935345 -389.29464 0 329800 -389.29464 -389.29464 -0.012907665 -0.03784404 -0.0010398692 0.00016091447 -389.29464 0 329900 -389.29464 -389.29464 -0.0022710143 -0.0039981921 0.014025821 -0.016840672 -389.29464 0 330000 -389.29464 -389.29464 8.8898488e-07 9.7386559e-07 8.3322225e-07 8.598668e-07 -389.29464 0 330100 -389.29464 -389.29464 2.0735027e-09 4.4093302e-09 -1.1215878e-09 2.9327658e-09 -389.29464 0 Loop time of 0.610335 on 1 procs for 537 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 = -389.29342746 -389.294639895 -389.294639895 Force two-norm initial, final = 0.23821 1.14918e-11 Force max component initial, final = 0.186887 5.31809e-12 Final line search alpha, max atom move = 1 5.31809e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51851 | 0.51851 | 0.51851 | 0.0 | 84.95 Neigh | 0.022074 | 0.022074 | 0.022074 | 0.0 | 3.62 Comm | 0.017113 | 0.017113 | 0.017113 | 0.0 | 2.80 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.09 Other | | 0.05198 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 330100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330100 -389.23317 -389.23317 144.25278 92.077976 81.836694 258.84367 -389.23317 0 330200 -389.23559 -389.23559 -3.4209945 1.0728114 -6.5245964 -4.8111985 -389.23559 0 330300 -389.23562 -389.23562 -0.083424465 1.0369575 -0.11874414 -1.1684867 -389.23562 0 330400 -389.23562 -389.23562 0.4528854 -0.57118006 0.81345604 1.1163802 -389.23562 0 330500 -389.23562 -389.23562 -0.013332379 0.11346746 -0.0949078 -0.058556791 -389.23562 0 330600 -389.23562 -389.23562 -0.010020081 -0.0086372073 -0.012004056 -0.0094189798 -389.23562 0 330700 -389.23562 -389.23562 -0.0020179083 -0.0015804697 -0.0025171347 -0.0019561205 -389.23562 0 330800 -389.23562 -389.23562 -7.3315589e-05 -3.8966836e-06 -0.00012829255 -8.7757533e-05 -389.23562 0 330900 -389.23562 -389.23562 2.0050247e-08 -1.739726e-08 2.986565e-08 4.7682352e-08 -389.23562 0 330932 -389.23562 -389.23562 2.8135568e-10 -1.1328428e-09 -2.8938779e-09 4.8707877e-09 -389.23562 0 Loop time of 0.94214 on 1 procs for 832 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 = -389.23317054 -389.235620256 -389.235620256 Force two-norm initial, final = 0.374508 1.21848e-11 Force max component initial, final = 0.312166 5.87398e-12 Final line search alpha, max atom move = 1 5.87398e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79789 | 0.79789 | 0.79789 | 0.0 | 84.69 Neigh | 0.036402 | 0.036402 | 0.036402 | 0.0 | 3.86 Comm | 0.02677 | 0.02677 | 0.02677 | 0.0 | 2.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.10 Other | | 0.08 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 72 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 : 330932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330932 -389.16731 -389.16731 196.82903 143.32018 90.623219 356.54369 -389.16731 0 331000 -389.17126 -389.17126 1.3845879 1.8128326 2.4877234 -0.14679241 -389.17126 0 331100 -389.17135 -389.17135 0.85358895 3.4955418 -0.66269332 -0.27208162 -389.17135 0 331200 -389.17135 -389.17135 -0.12602288 -0.21458824 -0.19056742 0.027087038 -389.17135 0 331300 -389.17135 -389.17135 -0.0016342962 0.0017307416 -0.0004337741 -0.0061998562 -389.17135 0 331400 -389.17135 -389.17135 -9.0911618e-06 -1.0287053e-05 -1.2569773e-05 -4.4166592e-06 -389.17135 0 331500 -389.17135 -389.17135 -2.409515e-08 2.1477282e-07 -9.2958712e-08 -1.9409956e-07 -389.17135 0 331600 -389.17135 -389.17135 1.4466697e-08 1.5487768e-08 1.5915316e-08 1.1997008e-08 -389.17135 0 331700 -389.17135 -389.17135 5.9493901e-10 -4.1286334e-10 3.7813252e-10 1.8195479e-09 -389.17135 0 331712 -389.17135 -389.17135 -1.1993115e-09 -2.7158172e-09 -2.2057481e-09 1.3236309e-09 -389.17135 0 Loop time of 0.888602 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 = -389.167309965 -389.171353001 -389.171353001 Force two-norm initial, final = 0.506624 5.30345e-12 Force max component initial, final = 0.430128 3.27802e-12 Final line search alpha, max atom move = 1 3.27802e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75705 | 0.75705 | 0.75705 | 0.0 | 85.20 Neigh | 0.02828 | 0.02828 | 0.02828 | 0.0 | 3.18 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 2.84 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.10 Other | | 0.07704 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 331712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331712 -389.10391 -389.10391 242.92988 197.00117 93.106675 438.68179 -389.10391 0 331800 -389.10958 -389.10958 -50.713717 -63.450553 -34.244322 -54.446276 -389.10958 0 331900 -389.10963 -389.10963 3.3894201 4.8450421 2.8827507 2.4404674 -389.10963 0 332000 -389.10963 -389.10963 -0.017204032 -0.0055087714 -0.0042337386 -0.041869587 -389.10963 0 332100 -389.10963 -389.10963 0.020322069 0.016628418 0.021157579 0.023180209 -389.10963 0 332200 -389.10963 -389.10963 0.0050415501 -0.027817251 0.05506237 -0.012120469 -389.10963 0 332300 -389.10963 -389.10963 -0.00029097251 0.00048192543 -0.00083507487 -0.00051976808 -389.10963 0 332380 -389.10963 -389.10963 0.00081801689 0.0044384726 -0.0037176299 0.001733208 -389.10963 0 Loop time of 0.758238 on 1 procs for 668 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 = -389.103909313 -389.109634637 -389.109634637 Force two-norm initial, final = 0.621408 7.42601e-06 Force max component initial, final = 0.529461 5.36022e-06 Final line search alpha, max atom move = 1 5.36022e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62713 | 0.62713 | 0.62713 | 0.0 | 82.71 Neigh | 0.045525 | 0.045525 | 0.045525 | 0.0 | 6.00 Comm | 0.022173 | 0.022173 | 0.022173 | 0.0 | 2.92 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.10 Other | | 0.0625 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 93 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 : 332380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332380 -389.05081 -389.05081 277.61696 249.01966 88.734865 495.09635 -389.05081 0 332400 -389.0567 -389.0567 48.602961 15.64182 12.648398 117.51866 -389.0567 0 332500 -389.0578 -389.0578 -1.237843 -2.0804663 -2.352658 0.71959532 -389.0578 0 332600 -389.05783 -389.05783 -1.2151452 -1.3259999 -1.0576892 -1.2617465 -389.05783 0 332700 -389.05784 -389.05784 -0.0095869576 -0.022496969 -0.0077976039 0.0015336999 -389.05784 0 332800 -389.05784 -389.05784 0.00048365706 0.00047231183 0.000494936 0.00048372334 -389.05784 0 332900 -389.05784 -389.05784 -2.6820134e-07 -3.5384331e-07 -2.7122798e-07 -1.7953273e-07 -389.05784 0 333000 -389.05784 -389.05784 -1.3914589e-08 -4.0103561e-08 4.8025128e-08 -4.9665333e-08 -389.05784 0 333100 -389.05784 -389.05784 -3.7146357e-08 7.0890362e-08 -1.0642147e-07 -7.5907959e-08 -389.05784 0 333194 -389.05784 -389.05784 5.5147033e-09 1.7707995e-09 3.1933657e-09 1.1579945e-08 -389.05784 0 Loop time of 0.946607 on 1 procs for 814 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 = -389.050814566 -389.057835176 -389.057835176 Force two-norm initial, final = 0.705993 1.7345e-11 Force max component initial, final = 0.597908 1.39839e-11 Final line search alpha, max atom move = 1 1.39839e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77916 | 0.77916 | 0.77916 | 0.0 | 82.31 Neigh | 0.059625 | 0.059625 | 0.059625 | 0.0 | 6.30 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.93 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.09 Other | | 0.07903 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 115 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333194 -389.01353 -389.01353 293.71315 288.29988 77.743627 515.09593 -389.01353 0 333200 -389.0173 -389.0173 16.966324 64.210342 -58.843447 45.532076 -389.0173 0 333300 -389.02083 -389.02083 7.8488534 3.9368323 11.898148 7.7115801 -389.02083 0 333400 -389.02085 -389.02085 2.0616024 1.6878096 2.3712262 2.1257714 -389.02085 0 333500 -389.02085 -389.02085 0.95596228 0.14712675 1.0026414 1.7181187 -389.02085 0 333600 -389.02085 -389.02085 -0.71079754 -0.84708309 -0.51173837 -0.77357114 -389.02085 0 333700 -389.02085 -389.02085 -0.11066138 -0.11557024 -0.029243671 -0.18717022 -389.02085 0 333800 -389.02085 -389.02085 -0.07189213 -0.091157993 -0.062200496 -0.062317901 -389.02085 0 333900 -389.02085 -389.02085 0.018015359 0.012529154 0.028531083 0.01298584 -389.02085 0 334000 -389.02085 -389.02085 -4.7693087e-05 -5.0363052e-05 2.8315622e-05 -0.00012103183 -389.02085 0 334100 -389.02085 -389.02085 -2.2608799e-08 -4.840625e-07 2.6304981e-07 1.5318629e-07 -389.02085 0 334200 -389.02085 -389.02085 3.6930007e-08 2.8559208e-08 6.4015427e-08 1.8215388e-08 -389.02085 0 334219 -389.02085 -389.02085 -3.8425406e-08 -2.6534418e-08 -3.531907e-08 -5.3422729e-08 -389.02085 0 Loop time of 1.12993 on 1 procs for 1025 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 = -389.013531233 -389.020851553 -389.020851553 Force two-norm initial, final = 0.743947 8.67223e-11 Force max component initial, final = 0.622511 6.45603e-11 Final line search alpha, max atom move = 1 6.45603e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96422 | 0.96422 | 0.96422 | 0.0 | 85.33 Neigh | 0.034244 | 0.034244 | 0.034244 | 0.0 | 3.03 Comm | 0.031633 | 0.031633 | 0.031633 | 0.0 | 2.80 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.10 Other | | 0.09845 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 67 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 : 334219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334219 -388.99328 -388.99328 285.53095 303.0143 61.800893 491.77767 -388.99328 0 334300 -388.99931 -388.99931 37.396883 30.998296 2.1924343 78.99992 -388.99931 0 334400 -388.99958 -388.99958 2.117039 -1.702976 3.6548301 4.399263 -388.99958 0 334500 -388.99958 -388.99958 2.2529153 -1.982457 3.782192 4.9590108 -388.99958 0 334600 -388.99959 -388.99959 -0.39916903 -0.43553192 -0.89966889 0.13769372 -388.99959 0 334700 -388.9996 -388.9996 0.7808077 0.55581967 0.97853304 0.80807038 -388.9996 0 334800 -388.9996 -388.9996 0.56367104 0.82127694 0.33806863 0.53166756 -388.9996 0 334900 -388.9996 -388.9996 -0.0052208992 -0.0066007943 -0.033073089 0.024011186 -388.9996 0 335000 -388.9996 -388.9996 -9.5584136e-05 -0.00032929763 0.00010272909 -6.0183862e-05 -388.9996 0 335100 -388.9996 -388.9996 -1.3251509e-08 -3.4296005e-07 7.2387204e-07 -4.2066651e-07 -388.9996 0 335200 -388.9996 -388.9996 7.9314096e-07 6.812623e-07 1.2278082e-06 4.7035243e-07 -388.9996 0 335300 -388.9996 -388.9996 -1.7452277e-09 -1.4817637e-09 3.3126023e-09 -7.0665217e-09 -388.9996 0 335333 -388.9996 -388.9996 4.1594855e-09 2.4697097e-08 -3.0587366e-09 -9.1599035e-09 -388.9996 0 Loop time of 1.28179 on 1 procs for 1114 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 = -388.993282596 -388.999597627 -388.999597627 Force two-norm initial, final = 0.722129 3.49304e-11 Force max component initial, final = 0.594796 2.98873e-11 Final line search alpha, max atom move = 1 2.98873e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 83.71 Neigh | 0.060167 | 0.060167 | 0.060167 | 0.0 | 4.69 Comm | 0.037334 | 0.037334 | 0.037334 | 0.0 | 2.91 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.10 Other | | 0.1098 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335333 -388.98678 -388.98678 252.36605 286.69384 43.631129 426.77317 -388.98678 0 335400 -388.99088 -388.99088 1.16774 2.6915974 4.2936824 -3.4820599 -388.99088 0 335500 -388.99118 -388.99118 -0.99904506 -3.9416165 5.543514 -4.5990326 -388.99118 0 335600 -388.99118 -388.99118 -1.0291296 -0.71823752 -1.4573017 -0.91184954 -388.99118 0 335700 -388.99118 -388.99118 -0.014942675 -0.68497648 0.48356474 0.15658371 -388.99118 0 335800 -388.99118 -388.99118 0.29662112 0.2273169 0.40057055 0.26197591 -388.99118 0 335900 -388.99118 -388.99118 0.0078354219 0.057255126 0.0082305907 -0.041979451 -388.99118 0 336000 -388.99118 -388.99118 0.017140248 -0.12791885 0.11126395 0.068075644 -388.99118 0 336100 -388.99118 -388.99118 -0.0087699252 -0.049933431 -0.013069599 0.036693254 -388.99118 0 336189 -388.99118 -388.99118 0.00011505375 8.3544095e-05 0.00014119367 0.00012042348 -388.99118 0 Loop time of 0.977838 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 = -388.986777381 -388.991184406 -388.991184406 Force two-norm initial, final = 0.638873 6.34106e-07 Force max component initial, final = 0.516562 1.71046e-07 Final line search alpha, max atom move = 1 1.71046e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82739 | 0.82739 | 0.82739 | 0.0 | 84.61 Neigh | 0.037648 | 0.037648 | 0.037648 | 0.0 | 3.85 Comm | 0.02786 | 0.02786 | 0.02786 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.11 Other | | 0.08374 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 78 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 : 336189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336189 -388.98835 -388.98835 198.6558 240.53631 25.496375 329.93472 -388.98835 0 336200 -388.98992 -388.98992 -71.919078 -145.3438 -29.614987 -40.798445 -388.98992 0 336300 -388.99073 -388.99073 -14.459323 -85.299686 2.1006361 39.821082 -388.99073 0 336400 -388.99077 -388.99077 0.30739196 0.13493292 0.22914851 0.55809446 -388.99077 0 336500 -388.99077 -388.99077 -0.065123755 -0.069144113 -0.041609248 -0.084617905 -388.99077 0 336600 -388.99077 -388.99077 -0.00015050359 -0.00015412201 -1.455861e-05 -0.00028283014 -388.99077 0 336700 -388.99077 -388.99077 -0.00046347374 -0.00078617494 -0.00018018458 -0.00042406169 -388.99077 0 336800 -388.99077 -388.99077 -4.6116701e-07 -1.0341498e-06 -3.8061308e-07 3.1261837e-08 -388.99077 0 336900 -388.99077 -388.99077 -1.7379913e-08 1.2193065e-08 -3.5166684e-08 -2.9166121e-08 -388.99077 0 336938 -388.99077 -388.99077 5.9645083e-09 3.5616389e-09 -1.5269321e-09 1.5858818e-08 -388.99077 0 Loop time of 0.862406 on 1 procs for 749 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 = -388.988345122 -388.990766219 -388.990766219 Force two-norm initial, final = 0.505067 2.70674e-11 Force max component initial, final = 0.399603 1.92074e-11 Final line search alpha, max atom move = 1 1.92074e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72937 | 0.72937 | 0.72937 | 0.0 | 84.57 Neigh | 0.034757 | 0.034757 | 0.034757 | 0.0 | 4.03 Comm | 0.024171 | 0.024171 | 0.024171 | 0.0 | 2.80 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.10 Other | | 0.07311 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 66 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 : 336938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336938 -388.9927 -388.9927 133.98339 173.87114 9.0555587 219.02348 -388.9927 0 337000 -388.99362 -388.99362 1.0147364 0.29982648 2.2000984 0.54428424 -388.99362 0 337100 -388.99368 -388.99368 -0.19141518 -1.6332117 0.16653888 0.89242722 -388.99368 0 337200 -388.99368 -388.99368 -0.028612795 -0.035713328 -0.072138724 0.022013667 -388.99368 0 337300 -388.99368 -388.99368 -0.027493165 -0.035204234 -0.0028214119 -0.044453849 -388.99368 0 337400 -388.99368 -388.99368 -0.011614294 -0.011393973 -0.010396888 -0.01305202 -388.99368 0 337500 -388.99368 -388.99368 -6.9686268e-06 -1.6749739e-05 -3.9319718e-05 3.5163577e-05 -388.99368 0 337600 -388.99368 -388.99368 -7.4955812e-06 -8.1996996e-06 -9.6122873e-06 -4.6747568e-06 -388.99368 0 337700 -388.99368 -388.99368 5.3229024e-08 3.3278221e-08 4.1478666e-08 8.4930183e-08 -388.99368 0 337741 -388.99368 -388.99368 -2.5413117e-09 -6.2601889e-09 -1.9740478e-08 1.8376731e-08 -388.99368 0 Loop time of 0.908047 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 = -388.992702821 -388.993675788 -388.993675788 Force two-norm initial, final = 0.344464 3.71404e-11 Force max component initial, final = 0.265396 2.39303e-11 Final line search alpha, max atom move = 1 2.39303e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77892 | 0.77892 | 0.77892 | 0.0 | 85.78 Neigh | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.62 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 2.79 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.07896 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 46 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 : 337741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337741 -388.99646 -388.99646 64.731778 95.118318 -5.6667388 104.74375 -388.99646 0 337800 -388.99664 -388.99664 -1.8367036 -1.540298 -0.5965096 -3.3733032 -388.99664 0 337900 -388.99665 -388.99665 -1.8844689 -0.88170079 -1.2642011 -3.507505 -388.99665 0 338000 -388.99665 -388.99665 -1.4918433 -1.9042074 -2.4395237 -0.13179884 -388.99665 0 338100 -388.99665 -388.99665 -0.35741236 -0.80445347 0.2129954 -0.48077902 -388.99665 0 338200 -388.99665 -388.99665 -0.015078057 -0.032002972 -0.0043602852 -0.0088709139 -388.99665 0 338300 -388.99665 -388.99665 -1.4759023e-05 7.0991583e-05 -0.00011827833 3.0096759e-06 -388.99665 0 338400 -388.99665 -388.99665 -4.1862034e-08 -1.5564939e-06 -1.830777e-07 1.6139855e-06 -388.99665 0 338500 -388.99665 -388.99665 -2.0242059e-06 -2.1987478e-06 -2.3894976e-06 -1.4843724e-06 -388.99665 0 338584 -388.99665 -388.99665 -6.383938e-12 -2.3872546e-10 7.5452437e-11 1.4412121e-10 -388.99665 0 Loop time of 0.920609 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 = -388.996461793 -388.9966501 -388.9966501 Force two-norm initial, final = 0.173499 1.7024e-12 Force max component initial, final = 0.126958 6.3153e-13 Final line search alpha, max atom move = 1 6.3153e-13 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79354 | 0.79354 | 0.79354 | 0.0 | 86.20 Neigh | 0.021726 | 0.021726 | 0.021726 | 0.0 | 2.36 Comm | 0.025358 | 0.025358 | 0.025358 | 0.0 | 2.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.09 Other | | 0.07897 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 338584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338584 -388.99808 -388.99808 -6.1413512 10.477187 -18.998736 -9.9025048 -388.99808 0 338600 -388.99809 -388.99809 -0.32794642 -1.3368775 -5.2720086 5.6250469 -388.99809 0 338700 -388.9981 -388.9981 0.21292828 0.02052955 0.39202946 0.22622582 -388.9981 0 338800 -388.9981 -388.9981 0.41284016 1.0110377 0.044956836 0.18252593 -388.9981 0 338900 -388.9981 -388.9981 0.12779583 0.17722032 -0.042072396 0.24823958 -388.9981 0 339000 -388.9981 -388.9981 -0.023504922 -0.027963309 -0.020431496 -0.02211996 -388.9981 0 339087 -388.9981 -388.9981 -3.1391589e-06 -2.8563946e-05 -3.9237089e-05 5.8383559e-05 -388.9981 0 Loop time of 0.512673 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 = -388.998082943 -388.998095848 -388.998095848 Force two-norm initial, final = 0.0303603 3.34306e-07 Force max component initial, final = 0.0230311 7.36517e-08 Final line search alpha, max atom move = 1 7.36517e-08 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45189 | 0.45189 | 0.45189 | 0.0 | 88.14 Neigh | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.23 Comm | 0.013773 | 0.013773 | 0.013773 | 0.0 | 2.69 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04522 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 339087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339087 -388.9977 -388.9977 -75.486043 -73.816603 -31.714877 -120.92665 -388.9977 0 339100 -388.99798 -388.99798 17.677372 16.795023 16.081176 20.155916 -388.99798 0 339200 -388.99809 -388.99809 4.5347393 4.0040505 1.6580477 7.9421199 -388.99809 0 339300 -388.99809 -388.99809 1.5564044 0.22370006 3.1370038 1.3085092 -388.99809 0 339400 -388.99809 -388.99809 1.6524097 3.3234196 0.59422041 1.039589 -388.99809 0 339500 -388.9981 -388.9981 -0.13102306 0.29634967 -1.5139958 0.82457694 -388.9981 0 339600 -388.9981 -388.9981 -0.0333528 -0.44974967 -0.077775992 0.42746726 -388.9981 0 339700 -388.9981 -388.9981 -0.069827969 -0.70802504 0.54347981 -0.044938683 -388.9981 0 339800 -388.9981 -388.9981 0.58768324 1.0302739 -0.069052377 0.8018282 -388.9981 0 339900 -388.9981 -388.9981 -0.0077370454 -0.011948704 -0.0060708567 -0.005191575 -388.9981 0 339974 -388.9981 -388.9981 3.4501752e-06 -4.8456001e-05 -4.2653434e-05 0.00010145996 -388.9981 0 Loop time of 0.956791 on 1 procs for 887 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 = -388.997704952 -388.998102231 -388.998102231 Force two-norm initial, final = 0.181007 1.46604e-07 Force max component initial, final = 0.14659 1.22991e-07 Final line search alpha, max atom move = 1 1.22991e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83276 | 0.83276 | 0.83276 | 0.0 | 87.04 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 1.38 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.74 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.10 Other | | 0.08341 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 339974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339974 -388.99714 -388.99714 -141.13526 -151.69398 -43.945203 -227.7666 -388.99714 0 340000 -388.99823 -388.99823 -5.6137391 -5.658504 -5.279465 -5.9032483 -388.99823 0 340100 -388.99846 -388.99846 -12.986009 -13.498085 -14.842958 -10.616985 -388.99846 0 340200 -388.99847 -388.99847 0.018330287 -0.28389522 0.42688565 -0.087999567 -388.99847 0 340300 -388.99847 -388.99847 -0.00022631088 -0.0029995176 0.019283965 -0.01696338 -388.99847 0 340400 -388.99847 -388.99847 -1.3487589e-05 -9.7099408e-06 -7.2236879e-06 -2.3529137e-05 -388.99847 0 340414 -388.99847 -388.99847 3.3562982e-08 -2.9885247e-10 1.0371059e-07 -2.7227872e-09 -388.99847 0 Loop time of 0.505 on 1 procs for 440 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997140196 -388.998471923 -388.998471923 Force two-norm initial, final = 0.344213 4.26021e-10 Force max component initial, final = 0.276055 1.25647e-10 Final line search alpha, max atom move = 1 1.25647e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41182 | 0.41182 | 0.41182 | 0.0 | 81.55 Neigh | 0.03559 | 0.03559 | 0.03559 | 0.0 | 7.05 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.06 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.09 Other | | 0.0416 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 78 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 : 340414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340414 -388.99982 -388.99982 -202.37857 -219.20437 -56.596367 -331.33498 -388.99982 0 340500 -389.00261 -389.00261 -15.608229 -12.77215 -19.425375 -14.62716 -389.00261 0 340600 -389.00265 -389.00265 -1.7312136 -2.2499582 -3.6883405 0.74465782 -389.00265 0 340700 -389.00265 -389.00265 -0.15465028 -0.15916176 -0.17601341 -0.12877567 -389.00265 0 340800 -389.00265 -389.00265 -0.0020070227 0.0031729598 -0.0033722635 -0.0058217644 -389.00265 0 340844 -389.00265 -389.00265 0.0095973535 -0.018374127 0.0097284526 0.037437735 -389.00265 0 Loop time of 0.494918 on 1 procs for 430 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999819384 -389.002653167 -389.002653167 Force two-norm initial, final = 0.498011 5.31122e-05 Force max component initial, final = 0.40145 4.53595e-05 Final line search alpha, max atom move = 1 4.53595e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40226 | 0.40226 | 0.40226 | 0.0 | 81.28 Neigh | 0.03571 | 0.03571 | 0.03571 | 0.0 | 7.22 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 3.00 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.09 Other | | 0.04156 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 340844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340844 -389.01054 -389.01054 -257.54789 -271.95127 -70.58211 -430.11029 -389.01054 0 340900 -389.01492 -389.01492 38.754182 -0.17531127 12.773517 103.66434 -389.01492 0 341000 -389.01536 -389.01536 0.0068025772 -0.044088389 0.030314965 0.034181156 -389.01536 0 341100 -389.01536 -389.01536 0.81878508 1.0816391 0.52582888 0.84888731 -389.01536 0 341200 -389.01536 -389.01536 0.69286616 0.72959399 0.69470309 0.6543014 -389.01536 0 341300 -389.01536 -389.01536 -0.056789737 -0.1654237 0.1199914 -0.12493692 -389.01536 0 341400 -389.01536 -389.01536 0.015022124 0.017812636 0.0045239001 0.022729835 -389.01536 0 341500 -389.01536 -389.01536 0.00089016007 0.00098292804 0.00081655153 0.00087100063 -389.01536 0 341543 -389.01536 -389.01536 2.7948165e-06 -4.7551276e-05 1.2463352e-05 4.3472373e-05 -389.01536 0 Loop time of 0.796576 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010540684 -389.015359884 -389.015359884 Force two-norm initial, final = 0.637666 1.57618e-07 Force max component initial, final = 0.520876 5.75586e-08 Final line search alpha, max atom move = 1 5.75586e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65555 | 0.65555 | 0.65555 | 0.0 | 82.30 Neigh | 0.048501 | 0.048501 | 0.048501 | 0.0 | 6.09 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 3.12 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.09 Other | | 0.06675 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 90 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 : 341543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341543 -389.03463 -389.03463 -302.59664 -303.75994 -85.84965 -518.18034 -389.03463 0 341600 -389.0412 -389.0412 -36.059487 -52.154759 -37.830904 -18.192799 -389.0412 0 341700 -389.04151 -389.04151 -19.318289 -24.557229 -9.7416486 -23.65599 -389.04151 0 341800 -389.04152 -389.04152 0.0638308 0.10244738 0.1203174 -0.031272379 -389.04152 0 341900 -389.04153 -389.04153 0.18748919 0.11592298 0.22209449 0.2244501 -389.04153 0 342000 -389.04153 -389.04153 -0.054356634 -0.03560071 -0.062685789 -0.064783404 -389.04153 0 342100 -389.04153 -389.04153 7.6410783e-06 0.0001967526 -7.3953683e-05 -9.9875683e-05 -389.04153 0 342200 -389.04153 -389.04153 2.516952e-06 3.7491027e-06 -5.0827063e-06 8.8844597e-06 -389.04153 0 342300 -389.04153 -389.04153 -2.2133506e-09 -2.0371376e-07 -2.5610026e-07 4.5317397e-07 -389.04153 0 342309 -389.04153 -389.04153 -1.8903232e-08 -1.8524693e-07 1.1316809e-07 1.5369145e-08 -389.04153 0 Loop time of 0.86074 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 = -389.034632105 -389.041525111 -389.041525111 Force two-norm initial, final = 0.753492 2.94481e-10 Force max component initial, final = 0.62713 2.24061e-10 Final line search alpha, max atom move = 1 2.24061e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71172 | 0.71172 | 0.71172 | 0.0 | 82.69 Neigh | 0.049797 | 0.049797 | 0.049797 | 0.0 | 5.79 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 3.00 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.09 Other | | 0.07249 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 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 : 342309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342309 -389.07606 -389.07606 -329.68668 -307.9432 -99.382452 -581.73438 -389.07606 0 342400 -389.08375 -389.08375 -41.957834 -29.235815 -42.327968 -54.309718 -389.08375 0 342500 -389.0843 -389.0843 -0.23094339 -0.056512877 0.69873748 -1.3350548 -389.0843 0 342600 -389.0843 -389.0843 0.68405162 0.62804007 1.4558692 -0.031754399 -389.0843 0 342700 -389.08431 -389.08431 -0.25447821 0.55352245 -1.1508543 -0.16610277 -389.08431 0 342800 -389.08431 -389.08431 -0.96240509 -0.88412398 -0.88057246 -1.1225188 -389.08431 0 342900 -389.08431 -389.08431 -0.0069708126 0.048087568 -0.044220035 -0.024779971 -389.08431 0 343000 -389.08431 -389.08431 0.0097707783 -0.014255109 0.0049337332 0.03863371 -389.08431 0 343100 -389.08431 -389.08431 -4.0286155e-06 0.00085887633 -0.0013588194 0.00048785724 -389.08431 0 343200 -389.08431 -389.08431 -3.5855477e-06 -4.1174438e-06 -3.4380105e-06 -3.2011888e-06 -389.08431 0 343232 -389.08431 -389.08431 6.4120349e-08 1.010378e-07 -6.643312e-08 1.5775637e-07 -389.08431 0 Loop time of 1.07704 on 1 procs for 923 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 = -389.076058918 -389.084305859 -389.084305859 Force two-norm initial, final = 0.827266 1.72411e-09 Force max component initial, final = 0.703508 3.41695e-10 Final line search alpha, max atom move = 1 3.41695e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90247 | 0.90247 | 0.90247 | 0.0 | 83.79 Neigh | 0.049174 | 0.049174 | 0.049174 | 0.0 | 4.57 Comm | 0.031275 | 0.031275 | 0.031275 | 0.0 | 2.90 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.09 Other | | 0.09293 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 98 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 : 343232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343232 -389.13475 -389.13475 -332.92347 -283.45618 -107.3828 -607.93143 -389.13475 0 343300 -389.14256 -389.14256 21.850294 43.080701 21.007325 1.4628557 -389.14256 0 343400 -389.14301 -389.14301 -0.43518858 -1.692286 0.2918338 0.094886427 -389.14301 0 343500 -389.14301 -389.14301 -0.84653241 -1.1993928 0.39793877 -1.7381432 -389.14301 0 343600 -389.14301 -389.14301 2.8024646 -0.27734413 5.8769166 2.8078214 -389.14301 0 343700 -389.14301 -389.14301 0.9185008 1.1952835 0.68685225 0.87336668 -389.14301 0 343800 -389.14301 -389.14301 0.43254918 0.49039384 0.94798068 -0.14072698 -389.14301 0 343900 -389.14301 -389.14301 0.26338136 0.25250193 0.2797444 0.25789777 -389.14301 0 344000 -389.14301 -389.14301 0.0051192484 0.0050559878 0.005931675 0.0043700825 -389.14301 0 344100 -389.14301 -389.14301 1.6874073e-06 -6.9814238e-06 5.9702631e-06 6.0733825e-06 -389.14301 0 344200 -389.14301 -389.14301 2.0716815e-07 -2.0451874e-06 1.6638666e-08 2.6500532e-06 -389.14301 0 344300 -389.14301 -389.14301 7.7609214e-09 -5.116316e-09 1.5580368e-07 -1.274046e-07 -389.14301 0 344333 -389.14301 -389.14301 -3.464061e-10 2.0664046e-09 -2.1642727e-09 -9.4135023e-10 -389.14301 0 Loop time of 1.21487 on 1 procs for 1101 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 = -389.134749486 -389.143010026 -389.143010026 Force two-norm initial, final = 0.844828 7.84125e-12 Force max component initial, final = 0.734589 2.6128e-12 Final line search alpha, max atom move = 1 2.6128e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 84.62 Neigh | 0.046472 | 0.046472 | 0.046472 | 0.0 | 3.83 Comm | 0.034783 | 0.034783 | 0.034783 | 0.0 | 2.86 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.10 Other | | 0.1041 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 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 : 344333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344333 -389.20565 -389.20565 -313.33358 -238.19672 -107.87999 -593.92403 -389.20565 0 344400 -389.21238 -389.21238 -3.8224161 11.736601 -13.092614 -10.111235 -389.21238 0 344500 -389.21271 -389.21271 -7.3986298 -11.246636 2.9762301 -13.925484 -389.21271 0 344600 -389.21271 -389.21271 -0.084178941 -0.23979026 0.03722309 -0.049969652 -389.21271 0 344700 -389.21271 -389.21271 -0.0007156393 -0.0003601827 -0.0013207417 -0.0004659935 -389.21271 0 344800 -389.21271 -389.21271 -6.6384349e-07 1.8714811e-05 8.2490979e-06 -2.8955439e-05 -389.21271 0 344900 -389.21271 -389.21271 -3.8709304e-09 -1.0265748e-09 -1.0344731e-08 -2.4148565e-10 -389.21271 0 344947 -389.21271 -389.21271 9.5008168e-09 1.6102218e-08 1.4697476e-08 -2.2972435e-09 -389.21271 0 Loop time of 0.688626 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 = -389.205645658 -389.212710453 -389.212710453 Force two-norm initial, final = 0.807272 5.35514e-11 Force max component initial, final = 0.717104 1.9428e-11 Final line search alpha, max atom move = 1 1.9428e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57258 | 0.57258 | 0.57258 | 0.0 | 83.15 Neigh | 0.036117 | 0.036117 | 0.036117 | 0.0 | 5.24 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.10 Other | | 0.05857 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 71 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 : 344947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344947 -389.28042 -389.28042 -276.09772 -183.22159 -100.23236 -544.8392 -389.28042 0 345000 -389.28534 -389.28534 -20.990481 46.314387 -34.836434 -74.449396 -389.28534 0 345100 -389.28567 -389.28567 13.165082 13.746803 8.9157164 16.832728 -389.28567 0 345200 -389.28569 -389.28569 0.60876975 0.60237885 0.60307101 0.6208594 -389.28569 0 345300 -389.28569 -389.28569 0.10775069 1.2396558 -1.031435 0.11503126 -389.28569 0 345400 -389.28569 -389.28569 0.032115058 0.022231248 0.032929575 0.04118435 -389.28569 0 345500 -389.28569 -389.28569 0.00057742651 0.00050115779 0.00058997796 0.00064114377 -389.28569 0 345600 -389.28569 -389.28569 4.3092173e-05 6.2703689e-05 6.2032845e-05 4.5399866e-06 -389.28569 0 345700 -389.28569 -389.28569 1.5334051e-07 5.2894572e-07 2.6546731e-07 -3.343915e-07 -389.28569 0 345787 -389.28569 -389.28569 -1.8476434e-09 -5.2981785e-09 -5.2309704e-09 4.9862189e-09 -389.28569 0 Loop time of 0.946266 on 1 procs for 840 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 = -389.280423777 -389.285688411 -389.285688411 Force two-norm initial, final = 0.725407 1.24967e-11 Force max component initial, final = 0.657392 6.38855e-12 Final line search alpha, max atom move = 1 6.38855e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78793 | 0.78793 | 0.78793 | 0.0 | 83.27 Neigh | 0.048738 | 0.048738 | 0.048738 | 0.0 | 5.15 Comm | 0.027695 | 0.027695 | 0.027695 | 0.0 | 2.93 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.10 Other | | 0.08082 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 102 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 : 345787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345787 -389.35011 -389.35011 -228.94359 -130.73287 -85.635832 -470.46207 -389.35011 0 345800 -389.35254 -389.35254 13.277044 15.298039 16.210705 8.3223877 -389.35254 0 345900 -389.35354 -389.35354 -2.918865 -3.3005023 -3.854303 -1.6017898 -389.35354 0 346000 -389.35355 -389.35355 -2.0113376 -1.5814232 -2.6033332 -1.8492564 -389.35355 0 346100 -389.35355 -389.35355 -2.0759597 -1.427475 -1.7083283 -3.0920757 -389.35355 0 346200 -389.35355 -389.35355 -0.19536894 -0.23596636 -0.24790913 -0.10223133 -389.35355 0 346300 -389.35355 -389.35355 -0.05725635 -0.010693816 -0.07349222 -0.087583013 -389.35355 0 346400 -389.35355 -389.35355 -0.11413027 -0.048452706 -0.089493656 -0.20444446 -389.35355 0 346446 -389.35355 -389.35355 -0.037800388 -0.032263108 -0.026325462 -0.054812595 -389.35355 0 Loop time of 0.737381 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 = -389.350106989 -389.35355073 -389.35355073 Force two-norm initial, final = 0.61508 0.000110769 Force max component initial, final = 0.567337 6.61106e-05 Final line search alpha, max atom move = 1 6.61106e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61343 | 0.61343 | 0.61343 | 0.0 | 83.19 Neigh | 0.0386 | 0.0386 | 0.0386 | 0.0 | 5.23 Comm | 0.021644 | 0.021644 | 0.021644 | 0.0 | 2.94 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.06284 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 80 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 : 346446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346446 -389.40703 -389.40703 -179.27517 -90.414561 -66.399266 -381.01168 -389.40703 0 346500 -389.40886 -389.40886 5.1237185 8.7119806 0.87709696 5.7820778 -389.40886 0 346600 -389.40897 -389.40897 2.1496041 1.2437091 4.573601 0.6315021 -389.40897 0 346700 -389.40897 -389.40897 1.2761304 0.94334743 2.2343475 0.65069625 -389.40897 0 346800 -389.40897 -389.40897 -0.1158339 0.13497364 -0.21750541 -0.26496993 -389.40897 0 346900 -389.40897 -389.40897 0.088835438 0.041589925 0.35524062 -0.13032423 -389.40897 0 347000 -389.40897 -389.40897 0.041887776 -0.12873006 0.15202504 0.10236834 -389.40897 0 347100 -389.40897 -389.40897 0.047412679 -0.0027229576 0.046124206 0.098836789 -389.40897 0 347200 -389.40897 -389.40897 0.0067979443 0.030112516 -0.001431842 -0.0082868408 -389.40897 0 347300 -389.40897 -389.40897 5.7540308e-06 6.4154407e-06 5.8792999e-06 4.9673518e-06 -389.40897 0 347400 -389.40897 -389.40897 3.5304304e-09 -5.2047446e-08 2.5450785e-08 3.7187952e-08 -389.40897 0 347452 -389.40897 -389.40897 1.2045663e-08 1.6294948e-08 -5.0416677e-09 2.488371e-08 -389.40897 0 Loop time of 1.1217 on 1 procs for 1006 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 = -389.407027325 -389.408972587 -389.408972587 Force two-norm initial, final = 0.490856 3.69542e-11 Force max component initial, final = 0.459273 2.99997e-11 Final line search alpha, max atom move = 1 2.99997e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95192 | 0.95192 | 0.95192 | 0.0 | 84.86 Neigh | 0.038063 | 0.038063 | 0.038063 | 0.0 | 3.39 Comm | 0.032255 | 0.032255 | 0.032255 | 0.0 | 2.88 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.10 Other | | 0.09816 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 81 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 : 347452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347452 -389.44582 -389.44582 -129.88885 -63.789849 -44.959221 -280.91749 -389.44582 0 347500 -389.44659 -389.44659 1.0302726 5.7620652 -3.0440282 0.37278071 -389.44659 0 347600 -389.44669 -389.44669 -1.2572427 -0.99152424 -1.9444817 -0.83572224 -389.44669 0 347700 -389.44669 -389.44669 0.96886346 0.007823158 1.2215829 1.6771844 -389.44669 0 347800 -389.44669 -389.44669 0.2048909 -0.010590994 -0.022584344 0.64784803 -389.44669 0 347900 -389.44669 -389.44669 -0.0019107656 -0.0015897904 -0.0020241172 -0.0021183893 -389.44669 0 347968 -389.44669 -389.44669 -0.0017454703 -0.0017759634 -0.0018481508 -0.0016122965 -389.44669 0 Loop time of 0.583748 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 = -389.44582046 -389.446692762 -389.446692762 Force two-norm initial, final = 0.358085 4.35088e-06 Force max component initial, final = 0.338513 2.22651e-06 Final line search alpha, max atom move = 1 2.22651e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 82.01 Neigh | 0.037882 | 0.037882 | 0.037882 | 0.0 | 6.49 Comm | 0.017453 | 0.017453 | 0.017453 | 0.0 | 2.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.09 Other | | 0.04904 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 347968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347968 -389.46353 -389.46353 -79.564375 -42.232194 -23.835004 -172.62593 -389.46353 0 348000 -389.46373 -389.46373 -4.0225973 2.0481792 1.6410526 -15.757024 -389.46373 0 348100 -389.46376 -389.46376 2.8910659 0.88181651 3.9711585 3.8202229 -389.46376 0 348200 -389.46376 -389.46376 1.196462 -0.42129393 2.4515036 1.5591762 -389.46376 0 348300 -389.46376 -389.46376 0.87373226 1.3015196 1.6909383 -0.37126112 -389.46376 0 348400 -389.46377 -389.46377 -0.0030219514 0.16155758 -0.018196986 -0.15242644 -389.46377 0 348500 -389.46377 -389.46377 -0.0055556364 -0.0068728547 -0.0048129507 -0.0049811038 -389.46377 0 348600 -389.46377 -389.46377 0.00029294502 0.00092568335 0.00034374065 -0.00039058894 -389.46377 0 348700 -389.46377 -389.46377 2.8604303e-06 2.0569477e-05 2.2271993e-05 -3.4260179e-05 -389.46377 0 348800 -389.46377 -389.46377 -3.0562299e-09 -5.4145583e-09 -7.5374862e-09 3.7833548e-09 -389.46377 0 348874 -389.46377 -389.46377 1.9994704e-09 3.3466355e-09 2.6209067e-09 3.0869054e-11 -389.46377 0 Loop time of 0.955654 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 = -389.463525184 -389.463765206 -389.463765206 Force two-norm initial, final = 0.21817 6.32283e-12 Force max component initial, final = 0.207975 4.03126e-12 Final line search alpha, max atom move = 1 4.03126e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81476 | 0.81476 | 0.81476 | 0.0 | 85.26 Neigh | 0.031393 | 0.031393 | 0.031393 | 0.0 | 3.28 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 2.85 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.10 Other | | 0.08117 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 348874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348874 -389.45965 -389.45965 -29.46039 -19.863413 -5.5183272 -62.999429 -389.45965 0 348900 -389.45967 -389.45967 -0.19132584 0.49395613 -2.1063582 1.0384246 -389.45967 0 349000 -389.45968 -389.45968 -0.021944637 -0.12717193 -0.01032914 0.071667163 -389.45968 0 349052 -389.45968 -389.45968 -0.0051842152 0.062126748 -0.038140666 -0.039538727 -389.45968 0 Loop time of 0.197906 on 1 procs for 178 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459649778 -389.459675831 -389.459675831 Force two-norm initial, final = 0.0811864 0.000102114 Force max component initial, final = 0.0758905 7.4836e-05 Final line search alpha, max atom move = 1 7.4836e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16858 | 0.16858 | 0.16858 | 0.0 | 85.18 Neigh | 0.0062659 | 0.0062659 | 0.0062659 | 0.0 | 3.17 Comm | 0.0056441 | 0.0056441 | 0.0056441 | 0.0 | 2.85 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.09 Other | | 0.01718 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 349052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349052 -389.43613 -389.43613 20.756481 8.3440541 9.2987427 44.626646 -389.43613 0 349100 -389.4363 -389.4363 4.7197586 1.2227534 6.6318911 6.3046312 -389.4363 0 349200 -389.4363 -389.4363 -0.15286854 -0.024200725 -0.2932858 -0.14111911 -389.4363 0 349300 -389.4363 -389.4363 -0.050410771 -0.046222905 0.096777795 -0.2017872 -389.4363 0 349400 -389.4363 -389.4363 -0.038571111 -0.058228452 -0.022300632 -0.035184249 -389.4363 0 349500 -389.4363 -389.4363 -0.0010880213 -0.0033374147 0.00017965541 -0.00010630474 -389.4363 0 349600 -389.4363 -389.4363 -5.1667054e-06 1.4494461e-05 -1.2201161e-05 -1.7793417e-05 -389.4363 0 349700 -389.4363 -389.4363 -6.8350017e-08 -9.1671015e-08 -6.8941704e-07 5.76038e-07 -389.4363 0 349800 -389.4363 -389.4363 -3.9411548e-09 -5.062559e-09 -8.2804599e-09 1.5195546e-09 -389.4363 0 349857 -389.4363 -389.4363 1.2197108e-08 2.5746882e-08 1.0564877e-09 9.787954e-09 -389.4363 0 Loop time of 0.829744 on 1 procs for 805 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 = -389.436132852 -389.436298589 -389.436298589 Force two-norm initial, final = 0.0720473 3.60195e-11 Force max component initial, final = 0.0537561 3.10159e-11 Final line search alpha, max atom move = 1 3.10159e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72343 | 0.72343 | 0.72343 | 0.0 | 87.19 Neigh | 0.010054 | 0.010054 | 0.010054 | 0.0 | 1.21 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 2.76 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.03 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.10 Other | | 0.07227 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 349857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349857 -389.39682 -389.39682 70.339852 44.349606 20.497657 146.17229 -389.39682 0 349900 -389.39738 -389.39738 -2.2808725 -2.4761511 -7.2719712 2.9055047 -389.39738 0 350000 -389.3974 -389.3974 -0.02416434 1.433705 -0.22752812 -1.2786699 -389.3974 0 350100 -389.3974 -389.3974 0.0001780127 -0.0075353324 -0.010025545 0.018094915 -389.3974 0 350200 -389.3974 -389.3974 0.0012803142 0.0012783253 0.00081974709 0.0017428701 -389.3974 0 350300 -389.3974 -389.3974 1.795496e-06 6.5405521e-05 -6.70372e-05 7.0181666e-06 -389.3974 0 350400 -389.3974 -389.3974 2.4604562e-08 2.3859106e-08 2.5754963e-08 2.4199617e-08 -389.3974 0 350432 -389.3974 -389.3974 -2.4543995e-09 5.9726626e-09 1.2662871e-09 -1.4602148e-08 -389.3974 0 Loop time of 0.639648 on 1 procs for 575 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 = -389.396816073 -389.397395155 -389.397395155 Force two-norm initial, final = 0.20009 2.09986e-11 Force max component initial, final = 0.176083 1.75891e-11 Final line search alpha, max atom move = 1 1.75891e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54978 | 0.54978 | 0.54978 | 0.0 | 85.95 Neigh | 0.015226 | 0.015226 | 0.015226 | 0.0 | 2.38 Comm | 0.017991 | 0.017991 | 0.017991 | 0.0 | 2.81 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.05586 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 29 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 : 350432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350432 -389.35074 -389.35074 147.83027 58.970197 79.21567 305.30495 -389.35074 0 350500 -389.35195 -389.35195 3.3229942 6.6631164 4.7525816 -1.4467154 -389.35195 0 350600 -389.35198 -389.35198 -0.38092967 -0.077274844 0.24956155 -1.3150757 -389.35198 0 350700 -389.35198 -389.35198 -0.72426389 -1.3677093 -0.50205242 -0.30302993 -389.35198 0 350800 -389.35198 -389.35198 0.02491279 0.13195827 0.0011869887 -0.058406891 -389.35198 0 350900 -389.35198 -389.35198 0.07375565 0.054924519 0.12775377 0.038588663 -389.35198 0 351000 -389.35198 -389.35198 0.0076633591 0.0054980892 0.013155122 0.0043368664 -389.35198 0 351100 -389.35198 -389.35198 0.0017639122 0.0021781183 0.0018971928 0.0012164257 -389.35198 0 351175 -389.35198 -389.35198 -0.00070467427 0.0041082647 0.0082497015 -0.014471989 -389.35198 0 Loop time of 0.844129 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 = -389.350740028 -389.351983864 -389.351983864 Force two-norm initial, final = 0.396443 2.07331e-05 Force max component initial, final = 0.367824 1.74334e-05 Final line search alpha, max atom move = 1 1.74334e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70197 | 0.70197 | 0.70197 | 0.0 | 83.16 Neigh | 0.045305 | 0.045305 | 0.045305 | 0.0 | 5.37 Comm | 0.024864 | 0.024864 | 0.024864 | 0.0 | 2.95 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.10 Other | | 0.07098 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 92 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 : 351175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351175 -389.29679 -389.29679 131.83561 100.3339 30.68605 264.48689 -389.29679 0 351200 -389.29822 -389.29822 -0.60126082 15.731849 -14.572314 -2.9633178 -389.29822 0 351300 -389.29837 -389.29837 4.1543953 1.3007497 3.5433219 7.6191143 -389.29837 0 351400 -389.29838 -389.29838 1.134145 2.6000044 -0.032219449 0.83465015 -389.29838 0 351500 -389.29838 -389.29838 0.60791988 -0.13238357 1.1863746 0.76976864 -389.29838 0 351600 -389.29838 -389.29838 -0.0092091117 0.01291187 -0.21837749 0.17783828 -389.29838 0 351700 -389.29838 -389.29838 -0.0001920851 -0.00072922222 0.0022038491 -0.0020508822 -389.29838 0 351800 -389.29838 -389.29838 -0.00018367506 -0.00030603201 -4.6686608e-05 -0.00019830657 -389.29838 0 351900 -389.29838 -389.29838 2.9748083e-07 5.3684948e-07 -1.1002319e-07 4.656162e-07 -389.29838 0 351942 -389.29838 -389.29838 1.6209169e-08 9.7622668e-09 -2.607854e-08 6.4943781e-08 -389.29838 0 Loop time of 0.875424 on 1 procs for 767 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 = -389.296785563 -389.298377512 -389.298377512 Force two-norm initial, final = 0.36084 5.91652e-10 Force max component initial, final = 0.318729 1.31043e-10 Final line search alpha, max atom move = 1 1.31043e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72506 | 0.72506 | 0.72506 | 0.0 | 82.82 Neigh | 0.050252 | 0.050252 | 0.050252 | 0.0 | 5.74 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 2.93 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.09 Other | | 0.0735 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 96 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 : 351942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351942 -389.2401 -389.2401 169.05687 139.97411 33.074943 334.12155 -389.2401 0 352000 -389.24228 -389.24228 -11.669375 -12.202986 -10.937161 -11.867977 -389.24228 0 352100 -389.2424 -389.2424 0.5516648 0.54375553 0.50449903 0.60673985 -389.2424 0 352200 -389.2424 -389.2424 -0.14239045 0.081867598 -0.048023732 -0.4610152 -389.2424 0 352300 -389.2424 -389.2424 0.19501242 -0.097585652 0.30274449 0.37987842 -389.2424 0 352400 -389.2424 -389.2424 0.001331003 -0.0065091118 0.022200981 -0.01169886 -389.2424 0 352500 -389.2424 -389.2424 -0.00017692964 -0.00049137345 -0.00015790263 0.00011848717 -389.2424 0 352600 -389.2424 -389.2424 6.988596e-07 6.8440471e-07 6.5184258e-07 7.6033152e-07 -389.2424 0 352700 -389.2424 -389.2424 2.016952e-07 1.8199883e-07 2.1409149e-07 2.0899526e-07 -389.2424 0 352788 -389.2424 -389.2424 -1.9751271e-09 -7.4827007e-09 -2.0688814e-09 3.6262006e-09 -389.2424 0 Loop time of 0.918382 on 1 procs for 846 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 = -389.240100194 -389.242396622 -389.242396622 Force two-norm initial, final = 0.456197 1.26638e-11 Force max component initial, final = 0.402747 9.02219e-12 Final line search alpha, max atom move = 1 9.02219e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7762 | 0.7762 | 0.7762 | 0.0 | 84.52 Neigh | 0.037283 | 0.037283 | 0.037283 | 0.0 | 4.06 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.10 Other | | 0.07742 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 352788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352788 -389.18704 -389.18704 195.15073 172.67629 32.181299 380.5946 -389.18704 0 352800 -389.189 -389.189 -62.579882 -61.773207 -54.634432 -71.332009 -389.189 0 352900 -389.18985 -389.18985 -14.606709 -14.51488 -14.038538 -15.266708 -389.18985 0 353000 -389.18985 -389.18985 0.4550873 0.67890326 -0.0059462986 0.69230493 -389.18985 0 353100 -389.18985 -389.18985 0.090177717 0.0031737297 0.18961925 0.077740171 -389.18985 0 353200 -389.18985 -389.18985 -1.0309352 -0.96212612 -0.84286593 -1.2878135 -389.18985 0 353300 -389.18985 -389.18985 -0.096285282 -0.2323054 0.021595508 -0.078145951 -389.18985 0 353400 -389.18985 -389.18985 -0.022327606 0.020748811 -0.053338865 -0.034392765 -389.18985 0 353500 -389.18985 -389.18985 -0.034400697 -0.03411314 -0.038108023 -0.030980929 -389.18985 0 353600 -389.18985 -389.18985 -0.00067726023 -0.0010754627 0.00028074107 -0.0012370591 -389.18985 0 353700 -389.18985 -389.18985 -1.3955428e-06 2.5507967e-06 -2.2924655e-06 -4.4449596e-06 -389.18985 0 353800 -389.18985 -389.18985 -2.7621513e-07 -3.0098492e-07 -2.4198594e-07 -2.8567452e-07 -389.18985 0 353876 -389.18985 -389.18985 3.7443503e-09 1.4190909e-09 8.1410438e-09 1.6729162e-09 -389.18985 0 Loop time of 1.171 on 1 procs for 1088 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 = -389.187042932 -389.189853161 -389.189853161 Force two-norm initial, final = 0.521832 1.13138e-11 Force max component initial, final = 0.458923 9.82272e-12 Final line search alpha, max atom move = 1 9.82272e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 87.05 Neigh | 0.015077 | 0.015077 | 0.015077 | 0.0 | 1.29 Comm | 0.032252 | 0.032252 | 0.032252 | 0.0 | 2.75 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.10 Other | | 0.1029 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 353876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353876 -389.14239 -389.14239 206.67968 192.5041 29.010882 398.52404 -389.14239 0 353900 -389.14486 -389.14486 -25.179186 -16.873021 -36.616805 -22.047732 -389.14486 0 354000 -389.14533 -389.14533 -14.800713 -20.295167 -9.7727101 -14.334263 -389.14533 0 354100 -389.14533 -389.14533 0.77404471 0.74010804 1.0059494 0.57607666 -389.14533 0 354200 -389.14533 -389.14533 0.016715238 0.027626889 0.0083196375 0.014199189 -389.14533 0 354300 -389.14533 -389.14533 -0.0010961105 -0.0013239868 -0.00097222317 -0.00099212155 -389.14533 0 354400 -389.14533 -389.14533 -3.0174882e-06 1.0565748e-06 -6.2822724e-06 -3.8267671e-06 -389.14533 0 354500 -389.14533 -389.14533 -9.1320791e-07 -7.5554896e-07 -9.0493668e-07 -1.0791381e-06 -389.14533 0 354570 -389.14533 -389.14533 -3.9864952e-08 -1.2821245e-07 3.7258687e-08 -2.8641092e-08 -389.14533 0 Loop time of 0.75392 on 1 procs for 694 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 = -389.14239367 -389.145332758 -389.145332758 Force two-norm initial, final = 0.549086 1.97127e-10 Force max component initial, final = 0.480742 1.54713e-10 Final line search alpha, max atom move = 1 1.54713e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6412 | 0.6412 | 0.6412 | 0.0 | 85.05 Neigh | 0.02517 | 0.02517 | 0.02517 | 0.0 | 3.34 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 2.86 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06511 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 354570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354570 -389.10892 -389.10892 200.89326 193.70358 24.792717 384.18347 -389.10892 0 354600 -389.11119 -389.11119 -25.975993 2.0846169 -52.477301 -27.535295 -389.11119 0 354700 -389.11148 -389.11148 17.796139 19.442801 12.455695 21.489921 -389.11148 0 354800 -389.11149 -389.11149 -5.4048957 -5.8791866 -3.9906263 -6.3448741 -389.11149 0 354900 -389.11149 -389.11149 0.024913533 8.5958701e-05 0.11142766 -0.036773019 -389.11149 0 355000 -389.11149 -389.11149 5.862836e-05 -0.00013936072 0.00054869225 -0.00023344645 -389.11149 0 355100 -389.11149 -389.11149 9.7171336e-08 1.1184427e-06 -2.9714393e-07 -5.2978477e-07 -389.11149 0 355200 -389.11149 -389.11149 -1.1592589e-07 -7.5682393e-08 -1.2839922e-07 -1.4369607e-07 -389.11149 0 355216 -389.11149 -389.11149 -1.6068927e-09 -2.762357e-09 1.0319903e-07 -1.0525735e-07 -389.11149 0 Loop time of 0.723893 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 = -389.108917272 -389.111490857 -389.111490857 Force two-norm initial, final = 0.531071 2.02304e-10 Force max component initial, final = 0.463657 1.27019e-10 Final line search alpha, max atom move = 1 1.27019e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59284 | 0.59284 | 0.59284 | 0.0 | 81.90 Neigh | 0.049321 | 0.049321 | 0.049321 | 0.0 | 6.81 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 2.98 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.09 Other | | 0.05936 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 102 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 : 355216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355216 -389.0871 -389.0871 176.42 171.97596 20.384547 336.89949 -389.0871 0 355300 -389.08887 -389.08887 10.637008 -5.3702601 19.78124 17.500045 -389.08887 0 355400 -389.08889 -389.08889 -1.78791 -1.9893893 -0.64741185 -2.726929 -389.08889 0 355500 -389.08889 -389.08889 -0.35354039 -1.1784199 0.11431587 0.0034828198 -389.08889 0 355600 -389.08889 -389.08889 -0.42983273 -0.48288204 -0.41501943 -0.39159672 -389.08889 0 355700 -389.08889 -389.08889 -0.009279923 -5.9451423e-05 -0.014291499 -0.013488819 -389.08889 0 355800 -389.08889 -389.08889 -2.716754e-06 -3.7728518e-05 1.395314e-05 1.5625115e-05 -389.08889 0 355900 -389.08889 -389.08889 -1.6898472e-06 -4.8906456e-06 -1.6937209e-07 -9.5239542e-09 -389.08889 0 356000 -389.08889 -389.08889 -2.4905529e-07 -4.0712466e-07 -2.9351021e-09 -3.371061e-07 -389.08889 0 356100 -389.08889 -389.08889 -4.6481034e-10 -8.3209532e-10 5.2516469e-10 -1.0875004e-09 -389.08889 0 356110 -389.08889 -389.08889 -2.9324351e-09 -1.0014025e-08 4.8506887e-09 -3.6339695e-09 -389.08889 0 Loop time of 0.965575 on 1 procs for 894 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 = -389.087097542 -389.08889397 -389.08889397 Force two-norm initial, final = 0.464842 1.46365e-11 Force max component initial, final = 0.406779 1.20942e-11 Final line search alpha, max atom move = 1 1.20942e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81559 | 0.81559 | 0.81559 | 0.0 | 84.47 Neigh | 0.039986 | 0.039986 | 0.039986 | 0.0 | 4.14 Comm | 0.027516 | 0.027516 | 0.027516 | 0.0 | 2.85 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.09 Other | | 0.08145 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 356110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356110 -389.07567 -389.07567 135.34801 127.45407 16.321788 262.26818 -389.07567 0 356200 -389.07653 -389.07653 10.142444 8.9674663 7.8660271 13.593839 -389.07653 0 356300 -389.07658 -389.07658 -1.9782136 -1.3043586 -1.8103711 -2.819911 -389.07658 0 356400 -389.07658 -389.07658 -0.30923013 -0.36201258 -0.2732785 -0.29239929 -389.07658 0 356500 -389.07658 -389.07658 0.0025198629 0.0062368463 -0.0028308809 0.0041536233 -389.07658 0 356600 -389.07658 -389.07658 9.2864027e-06 1.4242604e-05 1.0547341e-05 3.0692626e-06 -389.07658 0 356700 -389.07658 -389.07658 -2.0785657e-09 -2.0697087e-07 5.6751594e-09 1.9506001e-07 -389.07658 0 356732 -389.07658 -389.07658 -7.4900681e-08 -1.6216226e-08 -1.1394515e-07 -9.4540665e-08 -389.07658 0 Loop time of 0.692966 on 1 procs for 622 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 = -389.075669322 -389.076579699 -389.076579699 Force two-norm initial, final = 0.35677 1.80986e-10 Force max component initial, final = 0.316796 1.377e-10 Final line search alpha, max atom move = 1 1.377e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58117 | 0.58117 | 0.58117 | 0.0 | 83.87 Neigh | 0.032275 | 0.032275 | 0.032275 | 0.0 | 4.66 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 2.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05864 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 356732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356732 -389.07287 -389.07287 84.048076 66.549921 12.979626 172.61468 -389.07287 0 356800 -389.07312 -389.07312 4.1456921 6.8519674 4.3060955 1.2790135 -389.07312 0 356900 -389.07313 -389.07313 -0.6586748 -0.52932718 -0.4422384 -1.0044588 -389.07313 0 357000 -389.07313 -389.07313 0.009402008 0.009246026 0.0096828817 0.0092771164 -389.07313 0 357053 -389.07313 -389.07313 -0.00036168051 -0.0004820427 -9.6189909e-05 -0.00050680893 -389.07313 0 Loop time of 0.355355 on 1 procs for 321 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 = -389.072869157 -389.073132764 -389.073132764 Force two-norm initial, final = 0.225254 1.84177e-06 Force max component initial, final = 0.208566 6.12332e-07 Final line search alpha, max atom move = 1 6.12332e-07 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29492 | 0.29492 | 0.29492 | 0.0 | 82.99 Neigh | 0.020286 | 0.020286 | 0.020286 | 0.0 | 5.71 Comm | 0.010556 | 0.010556 | 0.010556 | 0.0 | 2.97 Output | 5.1498e-05 | 5.1498e-05 | 5.1498e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.09 Other | | 0.02921 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 357053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357053 -389.07748 -389.07748 28.308645 -2.0254047 10.776699 76.174639 -389.07748 0 357100 -389.07753 -389.07753 -5.6677468 -6.1426126 -6.0086089 -4.8520188 -389.07753 0 357200 -389.07753 -389.07753 -0.055722522 -0.33295332 0.16866225 -0.0028764966 -389.07753 0 357300 -389.07753 -389.07753 -6.6281765e-06 -9.6692664e-05 -7.6867901e-05 0.00015367604 -389.07753 0 357400 -389.07753 -389.07753 -9.6877353e-07 -9.5262112e-07 -9.4781926e-07 -1.0058802e-06 -389.07753 0 357500 -389.07753 -389.07753 2.5819921e-08 2.6694253e-08 1.7672713e-08 3.3092795e-08 -389.07753 0 357508 -389.07753 -389.07753 1.5725775e-08 1.9629939e-08 1.4687006e-08 1.2860379e-08 -389.07753 0 Loop time of 0.510496 on 1 procs for 455 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 = -389.07748447 -389.077527618 -389.077527618 Force two-norm initial, final = 0.0952725 3.36158e-11 Force max component initial, final = 0.0920557 2.37241e-11 Final line search alpha, max atom move = 1 2.37241e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44129 | 0.44129 | 0.44129 | 0.0 | 86.44 Neigh | 0.01003 | 0.01003 | 0.01003 | 0.0 | 1.96 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 2.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04456 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 22 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 : 357508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357508 -389.0892 -389.0892 -25.680546 -67.684929 10.651935 -20.008644 -389.0892 0 357600 -389.08946 -389.08946 -2.5434642 -4.1183271 0.44956309 -3.9616287 -389.08946 0 357700 -389.08947 -389.08947 -1.0217174 -1.3594652 -1.7936545 0.087967507 -389.08947 0 357800 -389.08947 -389.08947 -0.9738234 -0.13339443 -1.2083099 -1.5797659 -389.08947 0 357900 -389.08947 -389.08947 -0.028894449 0.12110694 -0.06924174 -0.13854855 -389.08947 0 358000 -389.08947 -389.08947 0.00022208513 -4.1679884e-05 0.00089703132 -0.00018909605 -389.08947 0 358023 -389.08947 -389.08947 -0.00035586237 -0.002102492 0.00080232316 0.00023258178 -389.08947 0 Loop time of 0.546346 on 1 procs for 515 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 = -389.089201459 -389.089467501 -389.089467501 Force two-norm initial, final = 0.0990843 2.92774e-06 Force max component initial, final = 0.0817989 2.54094e-06 Final line search alpha, max atom move = 1 2.54094e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47946 | 0.47946 | 0.47946 | 0.0 | 87.76 Neigh | 0.0040538 | 0.0040538 | 0.0040538 | 0.0 | 0.74 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 2.66 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.10 Other | | 0.04769 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 358023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358023 -389.10842 -389.10842 -74.963891 -124.78961 10.966367 -111.06843 -389.10842 0 358100 -389.10921 -389.10921 6.4764419 7.2740351 7.4457088 4.7095818 -389.10921 0 358200 -389.10923 -389.10923 -1.1660343 -1.3121045 -0.41133806 -1.7746604 -389.10923 0 358300 -389.10923 -389.10923 -1.7514383 -1.8908884 -0.91265222 -2.4507742 -389.10923 0 358400 -389.10923 -389.10923 -1.7725107 -1.6513582 -2.0415952 -1.6245788 -389.10923 0 358500 -389.10923 -389.10923 -0.034225446 -0.074653391 -0.059976896 0.03195395 -389.10923 0 358600 -389.10923 -389.10923 -0.0043813837 -0.010070739 0.01499979 -0.018073202 -389.10923 0 358700 -389.10923 -389.10923 -0.0026462876 0.016056034 -0.017482869 -0.0065120287 -389.10923 0 358800 -389.10923 -389.10923 -2.9288084e-06 -2.9690214e-05 -3.0245781e-05 5.114957e-05 -389.10923 0 358870 -389.10923 -389.10923 7.6268138e-06 8.3729984e-06 7.8642354e-06 6.6432076e-06 -389.10923 0 Loop time of 0.958789 on 1 procs for 847 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 = -389.108421018 -389.109234886 -389.109234886 Force two-norm initial, final = 0.216134 1.60937e-08 Force max component initial, final = 0.150797 1.01176e-08 Final line search alpha, max atom move = 1 1.01176e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82347 | 0.82347 | 0.82347 | 0.0 | 85.89 Neigh | 0.024189 | 0.024189 | 0.024189 | 0.0 | 2.52 Comm | 0.027102 | 0.027102 | 0.027102 | 0.0 | 2.83 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.10 Other | | 0.08294 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 358870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358870 -389.1357 -389.1357 -116.45211 -168.02373 10.301418 -191.634 -389.1357 0 358900 -389.13706 -389.13706 4.0594567 4.133764 4.4741066 3.5704994 -389.13706 0 359000 -389.13718 -389.13718 -1.4869682 -0.61467873 -2.7245171 -1.1217088 -389.13718 0 359100 -389.13718 -389.13718 -0.83319448 -1.0421974 -0.22370309 -1.2336829 -389.13718 0 359200 -389.13718 -389.13718 -0.49701031 0.069380823 -0.41285832 -1.1475534 -389.13718 0 359300 -389.13718 -389.13718 0.0090706014 -0.18440911 0.017409829 0.19421109 -389.13718 0 359400 -389.13718 -389.13718 -0.018097213 0.15462691 -0.20443953 -0.0044790195 -389.13718 0 359500 -389.13718 -389.13718 -0.022920426 -0.01972202 0.066374842 -0.1154141 -389.13718 0 359600 -389.13718 -389.13718 -0.0083389444 0.0088258079 0.052940914 -0.086783555 -389.13718 0 359700 -389.13718 -389.13718 -0.00010477607 -4.5219228e-05 -7.4191165e-05 -0.00019491782 -389.13718 0 359800 -389.13718 -389.13718 -1.2798906e-05 -1.5250102e-05 -1.0345112e-05 -1.2801505e-05 -389.13718 0 359900 -389.13718 -389.13718 3.4131588e-08 3.4469105e-08 1.5723103e-08 5.2202555e-08 -389.13718 0 360000 -389.13718 -389.13718 -2.1145547e-09 -1.6752386e-08 9.5415465e-09 8.6717562e-10 -389.13718 0 360010 -389.13718 -389.13718 -1.8129871e-09 -3.4207004e-11 -4.1146766e-09 -1.2900776e-09 -389.13718 0 Loop time of 1.30073 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 = -389.135695497 -389.137178196 -389.137178196 Force two-norm initial, final = 0.323585 8.35167e-12 Force max component initial, final = 0.231526 4.96893e-12 Final line search alpha, max atom move = 1 4.96893e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 86.03 Neigh | 0.027409 | 0.027409 | 0.027409 | 0.0 | 2.11 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 2.95 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.10 Other | | 0.1144 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 360010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360010 -389.17101 -389.17101 -146.10457 -191.67832 8.0236282 -254.65902 -389.17101 0 360100 -389.17296 -389.17296 -4.2117838 -10.68587 2.3024571 -4.2519381 -389.17296 0 360200 -389.17303 -389.17303 -1.8390538 -3.2163904 -1.1099458 -1.1908251 -389.17303 0 360300 -389.17303 -389.17303 -2.8121891 -4.3182319 -0.80992707 -3.3084084 -389.17303 0 360400 -389.17304 -389.17304 -0.10214428 -0.13638157 -0.16587054 -0.0041807425 -389.17304 0 360500 -389.17304 -389.17304 0.22576307 0.26038906 0.15991497 0.25698518 -389.17304 0 360600 -389.17304 -389.17304 0.028957833 0.013187086 0.037772283 0.035914131 -389.17304 0 360700 -389.17304 -389.17304 0.010119313 0.022222894 -0.0051204256 0.013255471 -389.17304 0 Loop time of 0.787397 on 1 procs for 690 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 = -389.171007325 -389.173036727 -389.173036727 Force two-norm initial, final = 0.401715 3.52134e-05 Force max component initial, final = 0.307582 2.68376e-05 Final line search alpha, max atom move = 1 2.68376e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67114 | 0.67114 | 0.67114 | 0.0 | 85.24 Neigh | 0.025315 | 0.025315 | 0.025315 | 0.0 | 3.22 Comm | 0.02199 | 0.02199 | 0.02199 | 0.0 | 2.79 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.09 Other | | 0.06808 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 360700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360700 -389.21307 -389.21307 -161.83654 -193.93848 4.3816548 -295.95278 -389.21307 0 360800 -389.21528 -389.21528 -11.496315 -6.2855189 -16.576211 -11.627214 -389.21528 0 360900 -389.21534 -389.21534 0.10459536 0.01250669 0.0082507679 0.29302864 -389.21534 0 361000 -389.21534 -389.21534 -0.052920556 -0.055274114 -0.058943014 -0.04454454 -389.21534 0 361100 -389.21534 -389.21534 -0.0013384715 0.0036173682 -0.0021333743 -0.0054994085 -389.21534 0 361154 -389.21534 -389.21534 -0.0041317465 -0.0047144453 -0.0031447005 -0.0045360939 -389.21534 0 Loop time of 0.524407 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213071057 -389.2153436 -389.2153436 Force two-norm initial, final = 0.444144 9.22737e-06 Force max component initial, final = 0.357337 5.69126e-06 Final line search alpha, max atom move = 1 5.69126e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4397 | 0.4397 | 0.4397 | 0.0 | 83.85 Neigh | 0.024798 | 0.024798 | 0.024798 | 0.0 | 4.73 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 2.88 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.09 Other | | 0.04425 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 51 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 : 361154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361154 -389.25898 -389.25898 -162.8758 -176.7711 0.91529503 -312.7716 -389.25898 0 361200 -389.26103 -389.26103 36.274956 46.092755 45.000226 17.731886 -389.26103 0 361300 -389.26113 -389.26113 3.8569708 11.779742 -2.798711 2.5898808 -389.26113 0 361400 -389.26113 -389.26113 0.023789455 0.031941532 -0.05168289 0.091109723 -389.26113 0 361500 -389.26113 -389.26113 0.02370474 0.017508565 0.026292975 0.027312679 -389.26113 0 361600 -389.26113 -389.26113 -5.2924322e-05 0.00050026998 -0.00042427481 -0.00023476814 -389.26113 0 361700 -389.26113 -389.26113 9.6519608e-10 3.0228851e-07 -4.251135e-07 1.2572058e-07 -389.26113 0 361800 -389.26113 -389.26113 -6.5942579e-09 3.1528492e-08 -1.3058091e-08 -3.8253174e-08 -389.26113 0 361806 -389.26113 -389.26113 -1.0376452e-08 -2.7524242e-08 -1.5136438e-08 1.1531323e-08 -389.26113 0 Loop time of 0.756119 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 = -389.258984447 -389.261133134 -389.261133134 Force two-norm initial, final = 0.449534 4.78641e-11 Force max component initial, final = 0.377512 3.32144e-11 Final line search alpha, max atom move = 1 3.32144e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63203 | 0.63203 | 0.63203 | 0.0 | 83.59 Neigh | 0.036923 | 0.036923 | 0.036923 | 0.0 | 4.88 Comm | 0.022021 | 0.022021 | 0.022021 | 0.0 | 2.91 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.06426 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 361806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361806 -389.30436 -389.30436 -149.81217 -145.3822 -0.23575937 -303.81855 -389.30436 0 361900 -389.30608 -389.30608 -3.8498647 -3.0988952 -5.1595145 -3.2911844 -389.30608 0 362000 -389.30609 -389.30609 -0.076614244 -0.1866073 0.082347609 -0.12558304 -389.30609 0 362100 -389.30609 -389.30609 -0.030561247 0.010677344 -0.15252989 0.050168803 -389.30609 0 362200 -389.30609 -389.30609 0.374712 0.55751777 0.82657053 -0.25995229 -389.30609 0 362300 -389.30609 -389.30609 -0.0028657759 0.015919734 -0.012340296 -0.012176766 -389.30609 0 362400 -389.30609 -389.30609 -0.00025314504 -9.652823e-05 0.00033909104 -0.0010019979 -389.30609 0 362500 -389.30609 -389.30609 -0.00034718668 0.00045994979 0.001984276 -0.0034857858 -389.30609 0 362600 -389.30609 -389.30609 -5.3641922e-08 -2.2068947e-06 1.9871461e-06 5.8822824e-08 -389.30609 0 362700 -389.30609 -389.30609 2.3694692e-08 2.0217518e-08 2.5765522e-08 2.5101038e-08 -389.30609 0 362799 -389.30609 -389.30609 1.7776503e-09 2.9043793e-09 -1.4834268e-09 3.9119983e-09 -389.30609 0 Loop time of 1.15257 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304363151 -389.306085159 -389.306085159 Force two-norm initial, final = 0.419959 6.31466e-12 Force max component initial, final = 0.366582 4.7205e-12 Final line search alpha, max atom move = 1 4.7205e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99136 | 0.99136 | 0.99136 | 0.0 | 86.01 Neigh | 0.026432 | 0.026432 | 0.026432 | 0.0 | 2.29 Comm | 0.032164 | 0.032164 | 0.032164 | 0.0 | 2.79 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.10 Other | | 0.1012 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 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 : 362799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362799 -389.34396 -389.34396 -126.27155 -108.34471 1.5374403 -272.00739 -389.34396 0 362800 -389.344 -389.344 64.526622 75.512522 141.09602 -23.028681 -389.344 0 362900 -389.34511 -389.34511 1.85918 4.6360511 -2.7607772 3.7022659 -389.34511 0 363000 -389.34511 -389.34511 -0.1456029 -0.14995002 -0.12765372 -0.15920495 -389.34511 0 363100 -389.34511 -389.34511 0.0022813154 0.002529505 0.002062829 0.0022516121 -389.34511 0 363200 -389.34511 -389.34511 -4.9019234e-06 5.4192208e-05 4.1813599e-05 -0.00011071158 -389.34511 0 363300 -389.34511 -389.34511 1.6302989e-08 1.0322603e-07 5.5801057e-08 -1.1011812e-07 -389.34511 0 363387 -389.34511 -389.34511 -1.108795e-09 -8.9397773e-10 -1.0315788e-09 -1.4008284e-09 -389.34511 0 Loop time of 0.632594 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 = -389.3439614 -389.345110244 -389.345110244 Force two-norm initial, final = 0.363175 3.08752e-12 Force max component initial, final = 0.328103 1.68987e-12 Final line search alpha, max atom move = 1 1.68987e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53585 | 0.53585 | 0.53585 | 0.0 | 84.71 Neigh | 0.025715 | 0.025715 | 0.025715 | 0.0 | 4.06 Comm | 0.017729 | 0.017729 | 0.017729 | 0.0 | 2.80 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.09 Other | | 0.05258 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 363387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363387 -389.37254 -389.37254 -96.658141 -74.580777 6.1123327 -221.50598 -389.37254 0 363400 -389.37298 -389.37298 -5.1900002 -19.682338 -10.693174 14.805512 -389.37298 0 363500 -389.37314 -389.37314 0.81154542 0.95526784 0.79190855 0.68745988 -389.37314 0 363600 -389.37314 -389.37314 -0.11149833 -0.11741747 -0.17872177 -0.038355744 -389.37314 0 363700 -389.37314 -389.37314 -0.079318498 -0.039979103 -0.076120837 -0.12185556 -389.37314 0 363800 -389.37314 -389.37314 -0.0093909799 -0.034815178 0.010032377 -0.003390139 -389.37314 0 363900 -389.37314 -389.37314 1.04835e-05 -0.00011853289 -0.00010808975 0.00025807315 -389.37314 0 363912 -389.37314 -389.37314 0.00056300624 0.0004090234 0.0003918947 0.00088810063 -389.37314 0 Loop time of 0.600422 on 1 procs for 525 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3725441 -389.373139551 -389.373139551 Force two-norm initial, final = 0.287599 1.33013e-06 Force max component initial, final = 0.267123 1.0711e-06 Final line search alpha, max atom move = 1 1.0711e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.505 | 0.505 | 0.505 | 0.0 | 84.11 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 4.41 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 2.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.10 Other | | 0.05095 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 363912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363912 -389.38575 -389.38575 -62.832929 -46.325571 13.779773 -155.95299 -389.38575 0 364000 -389.38594 -389.38594 11.970515 16.756757 9.1288917 10.025895 -389.38594 0 364100 -389.38594 -389.38594 0.86084362 0.77058338 0.56596221 1.2459853 -389.38594 0 364200 -389.38594 -389.38594 1.0114943 0.72798761 0.021531004 2.2849644 -389.38594 0 364300 -389.38594 -389.38594 0.047423564 -0.68220382 0.74962187 0.074852643 -389.38594 0 364400 -389.38594 -389.38594 0.028816499 0.03169656 0.02671608 0.028036857 -389.38594 0 364500 -389.38594 -389.38594 0.048111951 0.065249018 0.032847216 0.04623962 -389.38594 0 364600 -389.38594 -389.38594 0.0045205496 0.016819087 -0.010675017 0.0074175786 -389.38594 0 364700 -389.38594 -389.38594 -0.00045436795 -0.00045963254 -0.0004666186 -0.0004368527 -389.38594 0 364734 -389.38594 -389.38594 5.5121931e-06 5.583249e-06 5.0379859e-06 5.9153444e-06 -389.38594 0 Loop time of 0.913685 on 1 procs for 822 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 = -389.385748715 -389.385942746 -389.385942746 Force two-norm initial, final = 0.198467 1.39583e-08 Force max component initial, final = 0.188037 7.13287e-09 Final line search alpha, max atom move = 1 7.13287e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79045 | 0.79045 | 0.79045 | 0.0 | 86.51 Neigh | 0.017995 | 0.017995 | 0.017995 | 0.0 | 1.97 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 2.73 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.07904 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 364734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364734 -389.38079 -389.38079 -24.977858 -23.018256 25.118676 -77.033993 -389.38079 0 364800 -389.38083 -389.38083 0.70593319 -2.1474069 6.5749537 -2.3097472 -389.38083 0 364900 -389.38083 -389.38083 0.0016275245 -0.014484633 -0.0011729531 0.020540159 -389.38083 0 365000 -389.38083 -389.38083 0.0052951832 0.0078314031 -0.0022498184 0.010303965 -389.38083 0 365100 -389.38083 -389.38083 5.3647183e-07 5.4059556e-07 4.3236806e-07 6.3645188e-07 -389.38083 0 365200 -389.38083 -389.38083 1.6160147e-08 2.1654182e-08 3.2128422e-08 -5.3021631e-09 -389.38083 0 365219 -389.38083 -389.38083 -1.5359242e-08 1.2029574e-07 -1.1392658e-07 -5.2446885e-08 -389.38083 0 Loop time of 0.522415 on 1 procs for 485 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380787422 -389.380832502 -389.380832502 Force two-norm initial, final = 0.103475 2.11062e-10 Force max component initial, final = 0.0928717 1.45024e-10 Final line search alpha, max atom move = 1 1.45024e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45622 | 0.45622 | 0.45622 | 0.0 | 87.33 Neigh | 0.0059936 | 0.0059936 | 0.0059936 | 0.0 | 1.15 Comm | 0.014168 | 0.014168 | 0.014168 | 0.0 | 2.71 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.10 Other | | 0.04539 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 365219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365219 -389.35678 -389.35678 18.766389 2.1431364 38.867463 15.288568 -389.35678 0 365300 -389.35702 -389.35702 -0.15969029 0.24149153 -0.87012288 0.14956048 -389.35702 0 365400 -389.35702 -389.35702 -0.006351323 -0.12079214 0.054429591 0.047308577 -389.35702 0 365500 -389.35702 -389.35702 0.00054732639 -0.0017925773 0.0059299506 -0.0024953941 -389.35702 0 365577 -389.35702 -389.35702 -1.1120397e-06 0.00015103397 -4.8509322e-05 -0.00010586077 -389.35702 0 Loop time of 0.387882 on 1 procs for 358 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35678393 -389.357017447 -389.357017447 Force two-norm initial, final = 0.0747278 2.58982e-07 Force max component initial, final = 0.0468566 1.82095e-07 Final line search alpha, max atom move = 1 1.82095e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33876 | 0.33876 | 0.33876 | 0.0 | 87.34 Neigh | 0.004518 | 0.004518 | 0.004518 | 0.0 | 1.16 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 2.69 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.10 Other | | 0.03369 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 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 : 365577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365577 -389.31507 -389.31507 68.861773 36.773658 53.179234 116.63243 -389.31507 0 365600 -389.31583 -389.31583 47.219734 56.730812 29.238603 55.689787 -389.31583 0 365700 -389.31589 -389.31589 0.031323771 -0.34444192 0.57000006 -0.13158683 -389.31589 0 365800 -389.31589 -389.31589 0.0037911448 0.017137617 0.0035525641 -0.0093167472 -389.31589 0 365900 -389.31589 -389.31589 0.00010862069 5.3480138e-05 -8.0712313e-05 0.00035309425 -389.31589 0 366000 -389.31589 -389.31589 8.8506854e-08 -1.1153445e-05 1.2174782e-05 -7.5581694e-07 -389.31589 0 366094 -389.31589 -389.31589 -3.732655e-09 -2.4651735e-09 -4.3258219e-09 -4.4069698e-09 -389.31589 0 Loop time of 0.581322 on 1 procs for 517 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 = -389.315065291 -389.315894068 -389.315894068 Force two-norm initial, final = 0.185633 1.46586e-11 Force max component initial, final = 0.140613 5.31303e-12 Final line search alpha, max atom move = 1 5.31303e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49168 | 0.49168 | 0.49168 | 0.0 | 84.58 Neigh | 0.023788 | 0.023788 | 0.023788 | 0.0 | 4.09 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 2.85 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.10 Other | | 0.04859 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 366094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366094 -389.25945 -389.25945 121.47814 78.968123 65.659821 219.80648 -389.25945 0 366100 -389.2607 -389.2607 27.245358 15.375158 14.430205 51.930712 -389.2607 0 366200 -389.26126 -389.26126 -8.0196291 -6.5120646 -2.7908052 -14.756018 -389.26126 0 366300 -389.26127 -389.26127 -2.7766802 -4.5840043 -0.80338462 -2.9426518 -389.26127 0 366400 -389.26128 -389.26128 -2.1129132 -3.0020428 -2.9275968 -0.40909988 -389.26128 0 366500 -389.26129 -389.26129 -1.2794342 -0.09430994 -2.8162195 -0.927773 -389.26129 0 366600 -389.26129 -389.26129 -1.2697535 -1.334487 -0.9105543 -1.5642193 -389.26129 0 366700 -389.26129 -389.26129 -0.5247336 -0.4969509 -0.33724582 -0.74000408 -389.26129 0 366800 -389.26129 -389.26129 -0.068176581 -1.1144275 -0.26547908 1.1753769 -389.26129 0 366900 -389.26129 -389.26129 -0.26549148 -0.015824775 -0.23108502 -0.54956463 -389.26129 0 367000 -389.26129 -389.26129 -0.040004203 0.028168432 -0.0051860394 -0.142995 -389.26129 0 367100 -389.26129 -389.26129 -0.029305819 -0.012727436 -0.0074116996 -0.067778323 -389.26129 0 367200 -389.26129 -389.26129 -1.3462854e-05 0.00032670633 -0.0003902428 2.3147908e-05 -389.26129 0 367300 -389.26129 -389.26129 -1.4955757e-08 -8.25781e-08 1.4351977e-07 -1.0580894e-07 -389.26129 0 367400 -389.26129 -389.26129 4.7947096e-08 2.2805965e-08 1.2219859e-07 -1.1632679e-09 -389.26129 0 367414 -389.26129 -389.26129 -8.2879957e-09 1.4476576e-08 -2.8263368e-08 -1.1077195e-08 -389.26129 0 Loop time of 1.50979 on 1 procs for 1320 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 = -389.259451085 -389.261293054 -389.261293054 Force two-norm initial, final = 0.31924 4.09449e-11 Force max component initial, final = 0.265039 3.40873e-11 Final line search alpha, max atom move = 1 3.40873e-11 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 85.95 Neigh | 0.036483 | 0.036483 | 0.036483 | 0.0 | 2.42 Comm | 0.04176 | 0.04176 | 0.04176 | 0.0 | 2.77 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.10 Other | | 0.1321 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 74 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 : 367414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367414 -389.19602 -389.19602 172.23042 125.72188 74.052718 316.91666 -389.19602 0 367500 -389.19917 -389.19917 -2.1784318 -1.2210112 -3.0954326 -2.2188516 -389.19917 0 367600 -389.19921 -389.19921 -0.54162488 -0.59493428 -0.57927831 -0.45066203 -389.19921 0 367700 -389.19921 -389.19921 0.078231347 0.10548963 -0.11441764 0.24362205 -389.19921 0 367790 -389.19921 -389.19921 -0.0072842372 -0.0042657502 -0.006053159 -0.011533802 -389.19921 0 Loop time of 0.452441 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 = energy tolerance Energy initial, next-to-last, final = -389.196019675 -389.199211622 -389.199211622 Force two-norm initial, final = 0.449089 1.75667e-05 Force max component initial, final = 0.382233 1.39101e-05 Final line search alpha, max atom move = 1 1.39101e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35676 | 0.35676 | 0.35676 | 0.0 | 78.85 Neigh | 0.045053 | 0.045053 | 0.045053 | 0.0 | 9.96 Comm | 0.014077 | 0.014077 | 0.014077 | 0.0 | 3.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.09 Other | | 0.0361 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 367790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367790 -389.13231 -389.13231 217.77661 176.28691 77.089261 399.95367 -389.13231 0 367800 -389.13569 -389.13569 -15.348946 -53.369753 5.6458792 1.677035 -389.13569 0 367900 -389.13698 -389.13698 -28.011045 -56.289238 8.1730694 -35.916966 -389.13698 0 368000 -389.13699 -389.13699 0.5581957 0.31375722 0.88397367 0.4768562 -389.13699 0 368100 -389.13699 -389.13699 0.080532534 0.038559555 0.077039686 0.12599836 -389.13699 0 368200 -389.13699 -389.13699 -1.6583753e-05 0.00046015896 0.00093994755 -0.0014498578 -389.13699 0 368300 -389.13699 -389.13699 1.4311459e-07 1.4665905e-07 1.4192577e-07 1.4075896e-07 -389.13699 0 368302 -389.13699 -389.13699 5.2519223e-08 -2.5002282e-07 4.9310255e-07 -8.552206e-08 -389.13699 0 Loop time of 0.585382 on 1 procs for 512 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 = -389.132312073 -389.136988752 -389.136988752 Force two-norm initial, final = 0.564015 6.89849e-10 Force max component initial, final = 0.482572 5.9531e-10 Final line search alpha, max atom move = 1 5.9531e-10 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49487 | 0.49487 | 0.49487 | 0.0 | 84.54 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 3.99 Comm | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.85 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.09 Other | | 0.04976 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 368302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368302 -389.07597 -389.07597 253.79009 226.87993 74.328439 460.1619 -389.07597 0 368400 -389.08184 -389.08184 4.6485877 7.3892463 2.115637 4.4408797 -389.08184 0 368500 -389.0819 -389.0819 -1.737732 -1.034402 -1.8081936 -2.3706004 -389.0819 0 368600 -389.0819 -389.0819 -1.4330605 -2.7836069 -1.175182 -0.34039254 -389.0819 0 368700 -389.0819 -389.0819 0.79784047 0.90048766 0.49534645 0.99768728 -389.0819 0 368800 -389.0819 -389.0819 -0.053109514 -0.072790122 -0.023737432 -0.062800987 -389.0819 0 368900 -389.0819 -389.0819 -0.0008610194 -0.0012566769 -9.1858622e-06 -0.0013171954 -389.0819 0 369000 -389.0819 -389.0819 -8.5901033e-05 -0.0002939433 0.00038315636 -0.00034691616 -389.0819 0 369096 -389.0819 -389.0819 -6.0687586e-08 -1.8642773e-08 -4.0919336e-08 -1.2250065e-07 -389.0819 0 Loop time of 0.878532 on 1 procs for 794 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 = -389.075971824 -389.081904254 -389.081904254 Force two-norm initial, final = 0.652783 2.08785e-10 Force max component initial, final = 0.555508 1.47873e-10 Final line search alpha, max atom move = 1 1.47873e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75283 | 0.75283 | 0.75283 | 0.0 | 85.69 Neigh | 0.025054 | 0.025054 | 0.025054 | 0.0 | 2.85 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.81 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.09 Other | | 0.07501 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 49 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 : 369096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369096 -389.03298 -389.03298 273.65217 267.18964 65.846803 487.92005 -389.03298 0 369100 -389.03413 -389.03413 -87.1585 -214.69151 -560.57543 513.79145 -389.03413 0 369200 -389.03936 -389.03936 -1.3226659 -1.8944409 -1.9266097 -0.14694733 -389.03936 0 369300 -389.03944 -389.03944 -7.2649064 -4.7171417 -7.9769882 -9.1005894 -389.03944 0 369400 -389.03944 -389.03944 -0.020092286 0.25653368 0.26897744 -0.58578798 -389.03944 0 369500 -389.03944 -389.03944 0.00013864672 0.025307872 -0.0075651592 -0.017326773 -389.03944 0 369600 -389.03944 -389.03944 1.9410426e-05 -6.3356219e-05 0.00028642138 -0.00016483388 -389.03944 0 369700 -389.03944 -389.03944 7.0665095e-08 -5.3644165e-08 9.7847783e-08 1.6779167e-07 -389.03944 0 369800 -389.03944 -389.03944 -7.0059419e-09 3.5344559e-10 -2.2274221e-08 9.0294965e-10 -389.03944 0 369849 -389.03944 -389.03944 1.0187549e-08 1.0667318e-08 7.3829205e-09 1.251241e-08 -389.03944 0 Loop time of 0.866479 on 1 procs for 753 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 = -389.032983503 -389.039440561 -389.039440561 Force two-norm initial, final = 0.700419 2.35199e-11 Force max component initial, final = 0.589399 1.51139e-11 Final line search alpha, max atom move = 1 1.51139e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72202 | 0.72202 | 0.72202 | 0.0 | 83.33 Neigh | 0.04529 | 0.04529 | 0.04529 | 0.0 | 5.23 Comm | 0.02525 | 0.02525 | 0.02525 | 0.0 | 2.91 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.09 Other | | 0.07301 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 88 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 : 369849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369849 -389.00588 -389.00588 271.60775 286.11496 52.991516 475.71677 -389.00588 0 369900 -389.01129 -389.01129 20.416961 67.914472 41.30682 -47.970409 -389.01129 0 370000 -389.0117 -389.0117 8.0877763 22.141002 4.0293761 -1.9070493 -389.0117 0 370100 -389.01175 -389.01175 -5.9540237 -2.8029243 -14.562291 -0.49685622 -389.01175 0 370200 -389.01175 -389.01175 -1.2377616 -0.60913688 -1.9537533 -1.1503946 -389.01175 0 370300 -389.01176 -389.01176 0.14206173 -0.011907599 0.22442177 0.213671 -389.01176 0 370394 -389.01176 -389.01176 0.0092648004 -0.016314972 0.074736985 -0.030627612 -389.01176 0 Loop time of 0.680523 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 = -389.005878408 -389.011756901 -389.011756901 Force two-norm initial, final = 0.693453 0.000104066 Force max component initial, final = 0.575074 9.04334e-05 Final line search alpha, max atom move = 1 9.04334e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 79.32 Neigh | 0.062621 | 0.062621 | 0.062621 | 0.0 | 9.20 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 3.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.09 Other | | 0.05599 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370394 -388.993 -388.993 245.41837 275.95195 38.012282 422.29089 -388.993 0 370400 -388.99516 -388.99516 -20.296632 -18.273 -12.681974 -29.934921 -388.99516 0 370500 -388.99728 -388.99728 -30.479153 -31.16245 -28.04362 -32.23139 -388.99728 0 370600 -388.99735 -388.99735 3.8990089 4.041062 4.6425913 3.0133733 -388.99735 0 370700 -388.99735 -388.99735 -1.1054054 -1.2444789 -1.2752411 -0.79649613 -388.99735 0 370800 -388.99735 -388.99735 -0.0073562037 0.05251375 -0.056688116 -0.017894245 -388.99735 0 370900 -388.99735 -388.99735 -0.0039871032 -0.018872034 -0.0053798482 0.012290573 -388.99735 0 371000 -388.99735 -388.99735 4.875128e-05 4.3825274e-05 6.3731765e-05 3.8696801e-05 -388.99735 0 371076 -388.99735 -388.99735 -4.9147068e-05 -6.9963885e-05 -3.8733909e-05 -3.8743409e-05 -388.99735 0 Loop time of 0.770683 on 1 procs for 682 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 = -388.993002372 -388.997347537 -388.997347537 Force two-norm initial, final = 0.626431 1.08207e-07 Force max component initial, final = 0.51086 8.46744e-08 Final line search alpha, max atom move = 1 8.46744e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6388 | 0.6388 | 0.6388 | 0.0 | 82.89 Neigh | 0.044487 | 0.044487 | 0.044487 | 0.0 | 5.77 Comm | 0.022574 | 0.022574 | 0.022574 | 0.0 | 2.93 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.10 Other | | 0.0639 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 96 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 : 371076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371076 -388.98979 -388.98979 197.60822 235.65862 22.657394 334.50863 -388.98979 0 371100 -388.99173 -388.99173 44.08511 -54.459886 199.92707 -13.211857 -388.99173 0 371200 -388.99229 -388.99229 -1.7814505 -0.76043257 -4.277132 -0.30678682 -388.99229 0 371300 -388.9923 -388.9923 0.22928189 -0.20527624 0.39091385 0.50220807 -388.9923 0 371400 -388.9923 -388.9923 0.20964501 0.10428959 0.33742435 0.18722107 -388.9923 0 371500 -388.9923 -388.9923 0.053667435 -0.097522475 0.39593364 -0.13740886 -388.9923 0 371600 -388.9923 -388.9923 0.0072211816 0.034587812 -0.0018770127 -0.011047255 -388.9923 0 371700 -388.9923 -388.9923 0.021205234 0.010919277 0.031599293 0.021097133 -388.9923 0 371800 -388.9923 -388.9923 -0.00074015769 -0.00074229922 -0.00068639455 -0.0007917793 -388.9923 0 371900 -388.9923 -388.9923 -4.2409484e-08 -3.3118106e-07 -2.3038629e-07 4.343389e-07 -388.9923 0 372000 -388.9923 -388.9923 -1.2090411e-08 -1.2265911e-08 4.2602714e-08 -6.6608037e-08 -388.9923 0 372100 -388.9923 -388.9923 5.9910194e-09 -2.3879695e-09 1.0732707e-08 9.6283205e-09 -388.9923 0 372143 -388.9923 -388.9923 7.4517977e-10 8.4280796e-10 3.6482933e-10 1.027902e-09 -388.9923 0 Loop time of 1.13985 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 = energy tolerance Energy initial, next-to-last, final = -388.989785522 -388.992298939 -388.992298939 Force two-norm initial, final = 0.505802 1.97224e-12 Force max component initial, final = 0.404925 1.24426e-12 Final line search alpha, max atom move = 1 1.24426e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98326 | 0.98326 | 0.98326 | 0.0 | 86.26 Neigh | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.33 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 2.77 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.10 Other | | 0.09719 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 372143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372143 -388.99125 -388.99125 136.56722 172.68421 8.7333917 228.28405 -388.99125 0 372200 -388.99224 -388.99224 16.208667 22.229753 8.7900232 17.606225 -388.99224 0 372300 -388.9923 -388.9923 -1.470398 -4.9545669 -0.38941594 0.93278879 -388.9923 0 372400 -388.9923 -388.9923 -0.86433943 -2.8908878 -0.20054497 0.49841447 -388.9923 0 372500 -388.9923 -388.9923 -0.23339045 0.091099856 1.8808718 -2.672143 -388.9923 0 372600 -388.9923 -388.9923 -0.000916942 -0.047623587 -0.0013043858 0.046177147 -388.9923 0 372700 -388.9923 -388.9923 -0.00015544469 -0.0028141464 -0.002361744 0.0047095563 -388.9923 0 372800 -388.9923 -388.9923 -3.2762646e-06 -2.3201906e-05 -5.1833278e-05 6.520639e-05 -388.9923 0 372900 -388.9923 -388.9923 2.6414253e-08 5.4229735e-06 -3.781309e-07 -4.9655999e-06 -388.9923 0 372903 -388.9923 -388.9923 -1.5568016e-06 -6.9259833e-06 1.0157776e-05 -7.9021979e-06 -388.9923 0 Loop time of 0.86026 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 = -388.991251016 -388.992304071 -388.992304071 Force two-norm initial, final = 0.35232 1.77751e-08 Force max component initial, final = 0.276474 1.23077e-08 Final line search alpha, max atom move = 1 1.23077e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73845 | 0.73845 | 0.73845 | 0.0 | 85.84 Neigh | 0.02212 | 0.02212 | 0.02212 | 0.0 | 2.57 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 2.80 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07464 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 372903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372903 -388.99394 -388.99394 69.567472 95.976787 -3.6346007 116.36023 -388.99394 0 373000 -388.99415 -388.99415 -0.18585255 0.63223657 -1.5646989 0.37490467 -388.99415 0 373100 -388.99415 -388.99415 0.40908489 0.34850358 0.46294356 0.41580753 -388.99415 0 373200 -388.99415 -388.99415 0.010396038 0.0011369266 0.013392228 0.016658961 -388.99415 0 373213 -388.99415 -388.99415 -0.00079925964 -0.0033248128 0.0023753597 -0.0014483258 -388.99415 0 Loop time of 0.368229 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993936204 -388.994153858 -388.994153858 Force two-norm initial, final = 0.184625 6.2218e-06 Force max component initial, final = 0.140968 4.02821e-06 Final line search alpha, max atom move = 1 4.02821e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30542 | 0.30542 | 0.30542 | 0.0 | 82.94 Neigh | 0.020581 | 0.020581 | 0.020581 | 0.0 | 5.59 Comm | 0.010678 | 0.010678 | 0.010678 | 0.0 | 2.90 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.02 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.10 Other | | 0.03113 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 373213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373213 -388.99622 -388.99622 -0.12412199 11.944189 -14.830896 2.5143406 -388.99622 0 373300 -388.99623 -388.99623 -0.45991636 -0.26173494 -0.21433101 -0.90368314 -388.99623 0 373400 -388.99623 -388.99623 -0.0077428935 -0.0014577291 -0.010681092 -0.011089859 -388.99623 0 373500 -388.99623 -388.99623 -0.033047265 -0.0098136601 -0.02521521 -0.064112924 -388.99623 0 373600 -388.99623 -388.99623 0.00028221468 0.00030700306 0.00025870086 0.00028094012 -388.99623 0 373657 -388.99623 -388.99623 7.4577887e-06 1.4752274e-05 -9.6633156e-06 1.7284408e-05 -388.99623 0 Loop time of 0.486081 on 1 procs for 444 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 = -388.996216734 -388.996228332 -388.996228332 Force two-norm initial, final = 0.0253877 3.00441e-08 Force max component initial, final = 0.01797 2.09427e-08 Final line search alpha, max atom move = 1 2.09427e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42545 | 0.42545 | 0.42545 | 0.0 | 87.53 Neigh | 0.0035422 | 0.0035422 | 0.0035422 | 0.0 | 0.73 Comm | 0.013236 | 0.013236 | 0.013236 | 0.0 | 2.72 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.11 Other | | 0.04325 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 373657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373657 -388.99816 -388.99816 -69.205979 -72.694078 -25.240908 -109.68295 -388.99816 0 373700 -388.99852 -388.99852 -7.4618052 -33.308396 5.6963816 5.2265991 -388.99852 0 373800 -388.99856 -388.99856 0.0037144525 -0.3858105 0.27904259 0.11791127 -388.99856 0 373900 -388.99856 -388.99856 0.10820797 0.27287026 -0.045084738 0.096838399 -388.99856 0 374000 -388.99856 -388.99856 -0.001417284 0.014689245 -0.021211863 0.0022707664 -388.99856 0 374100 -388.99856 -388.99856 0.015197549 0.014609534 0.013925986 0.017057127 -388.99856 0 374190 -388.99856 -388.99856 8.1646133e-06 1.1271388e-05 0.00011730744 -0.00010408499 -388.99856 0 Loop time of 0.5757 on 1 procs for 533 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 = -388.99816346 -388.99856412 -388.99856412 Force two-norm initial, final = 0.168125 3.83508e-07 Force max component initial, final = 0.132897 1.42106e-07 Final line search alpha, max atom move = 1 1.42106e-07 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47899 | 0.47899 | 0.47899 | 0.0 | 83.20 Neigh | 0.03089 | 0.03089 | 0.03089 | 0.0 | 5.37 Comm | 0.016959 | 0.016959 | 0.016959 | 0.0 | 2.95 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.09 Other | | 0.04824 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 374190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374190 -389.00153 -389.00153 -133.7605 -149.78102 -34.878638 -216.62184 -389.00153 0 374200 -389.00245 -389.00245 -69.230174 -65.187837 -69.992792 -72.509894 -389.00245 0 374300 -389.00287 -389.00287 0.71371691 0.69264209 0.7186109 0.72989773 -389.00287 0 374400 -389.00288 -389.00288 0.13705809 -0.15211757 0.11279947 0.45049238 -389.00288 0 374500 -389.00288 -389.00288 0.30827476 -0.20817368 0.44391887 0.68907909 -389.00288 0 374600 -389.00288 -389.00288 -0.010814557 -0.02087998 -0.0061211974 -0.0054424937 -389.00288 0 374700 -389.00288 -389.00288 -0.00030250827 -0.00044836654 -0.00023049587 -0.00022866241 -389.00288 0 374800 -389.00288 -389.00288 1.9580261e-07 5.4199342e-07 -1.3251769e-06 1.3705913e-06 -389.00288 0 374900 -389.00288 -389.00288 5.4976628e-10 5.5399184e-08 -2.1034498e-07 1.5659509e-07 -389.00288 0 374973 -389.00288 -389.00288 8.6169913e-09 1.0061132e-08 6.8583962e-09 8.9314462e-09 -389.00288 0 Loop time of 0.875395 on 1 procs for 783 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 = -389.001532316 -389.002877435 -389.002877435 Force two-norm initial, final = 0.330883 2.7405e-11 Force max component initial, final = 0.262424 1.21857e-11 Final line search alpha, max atom move = 1 1.21857e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75062 | 0.75062 | 0.75062 | 0.0 | 85.75 Neigh | 0.022345 | 0.022345 | 0.022345 | 0.0 | 2.55 Comm | 0.02441 | 0.02441 | 0.02441 | 0.0 | 2.79 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07698 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 374973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374973 -389.00958 -389.00958 -192.66552 -215.0559 -44.87495 -318.06571 -389.00958 0 375000 -389.01186 -389.01186 -1.9805393 5.0722613 -8.6127924 -2.4010869 -389.01186 0 375100 -389.01236 -389.01236 -1.4955748 -1.5119216 -2.2466443 -0.7281585 -389.01236 0 375200 -389.01237 -389.01237 -0.20867228 -0.27758007 0.0091147776 -0.35755154 -389.01237 0 375300 -389.01237 -389.01237 -0.006616308 -0.027933386 0.00028522359 0.0077992379 -389.01237 0 375400 -389.01237 -389.01237 -0.0034037713 -0.0045698979 0.0036289959 -0.0092704119 -389.01237 0 375500 -389.01237 -389.01237 -1.1145893e-05 -1.1592961e-05 -1.1056967e-05 -1.078775e-05 -389.01237 0 375600 -389.01237 -389.01237 -4.3445601e-08 -9.8530784e-08 -1.1371366e-08 -2.0434654e-08 -389.01237 0 375700 -389.01237 -389.01237 -9.1261874e-09 -9.4766973e-09 -1.1934802e-08 -5.9670631e-09 -389.01237 0 375745 -389.01237 -389.01237 4.8866489e-09 8.0548365e-09 -3.3335131e-09 9.9386234e-09 -389.01237 0 Loop time of 0.824235 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 = energy tolerance Energy initial, next-to-last, final = -389.009577405 -389.012367022 -389.012367022 Force two-norm initial, final = 0.480686 2.13478e-11 Force max component initial, final = 0.385191 1.20359e-11 Final line search alpha, max atom move = 1 1.20359e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69749 | 0.69749 | 0.69749 | 0.0 | 84.62 Neigh | 0.031173 | 0.031173 | 0.031173 | 0.0 | 3.78 Comm | 0.023743 | 0.023743 | 0.023743 | 0.0 | 2.88 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.10 Other | | 0.07086 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 375745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375745 -389.02656 -389.02656 -243.72156 -263.64462 -56.103359 -411.41669 -389.02656 0 375800 -389.03079 -389.03079 -22.019836 -21.63683 -40.959087 -3.4635903 -389.03079 0 375900 -389.03104 -389.03104 4.5634938 -1.2506398 5.4261391 9.5149823 -389.03104 0 376000 -389.03106 -389.03106 5.3157312 1.2456825 12.623892 2.0776185 -389.03106 0 376100 -389.03109 -389.03109 1.9167677 4.0863911 -5.4460687 7.1099807 -389.03109 0 376200 -389.03111 -389.03111 4.8607125 4.4658159 3.8342339 6.2820878 -389.03111 0 376300 -389.03111 -389.03111 0.33612434 0.21776131 0.43333554 0.35727616 -389.03111 0 376400 -389.03111 -389.03111 0.10472294 -0.26537573 0.33095411 0.24859044 -389.03111 0 376497 -389.03111 -389.03111 -0.0014257638 0.0042691686 -0.0036862406 -0.0048602194 -389.03111 0 Loop time of 0.890266 on 1 procs for 752 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 = -389.026560017 -389.031107539 -389.031107539 Force two-norm initial, final = 0.611463 9.73424e-06 Force max component initial, final = 0.498006 5.88308e-06 Final line search alpha, max atom move = 1 5.88308e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69609 | 0.69609 | 0.69609 | 0.0 | 78.19 Neigh | 0.094376 | 0.094376 | 0.094376 | 0.0 | 10.60 Comm | 0.02797 | 0.02797 | 0.02797 | 0.0 | 3.14 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.09 Other | | 0.07086 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 197 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376497 -389.05667 -389.05667 -282.79883 -289.71473 -68.463694 -490.21807 -389.05667 0 376500 -389.05701 -389.05701 320.15402 346.88147 134.68921 478.89139 -389.05701 0 376600 -389.06283 -389.06283 -1.4746647 -0.42817886 -1.1923542 -2.803461 -389.06283 0 376700 -389.06284 -389.06284 -0.47172007 -0.30343427 0.25350865 -1.3652346 -389.06284 0 376800 -389.06284 -389.06284 -0.65722144 -0.8682403 -0.15045984 -0.95296417 -389.06284 0 376900 -389.06284 -389.06284 -0.0002120371 -0.17606845 0.036897853 0.13853448 -389.06284 0 377000 -389.06284 -389.06284 -0.017563919 -0.086750705 0.012989721 0.021069226 -389.06284 0 377100 -389.06284 -389.06284 0.020217077 -0.07669101 0.14814033 -0.010798089 -389.06284 0 377200 -389.06284 -389.06284 0.027548882 0.084157984 0.025768624 -0.027279962 -389.06284 0 377300 -389.06284 -389.06284 -0.069331113 -0.067438859 -0.063456148 -0.077098331 -389.06284 0 377400 -389.06284 -389.06284 -0.00092830635 0.0093710176 0.010848211 -0.023004147 -389.06284 0 377500 -389.06284 -389.06284 -0.00089505597 0.0050812142 0.011392033 -0.019158415 -389.06284 0 377600 -389.06284 -389.06284 0.00012156675 0.00078129922 -0.00030831069 -0.00010828829 -389.06284 0 377658 -389.06284 -389.06284 -1.0569678e-05 -4.0301578e-05 1.0280397e-05 -1.6878537e-06 -389.06284 0 Loop time of 1.24846 on 1 procs for 1161 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 = -389.056666551 -389.062843913 -389.062843913 Force two-norm initial, final = 0.713164 1.29446e-07 Force max component initial, final = 0.593029 4.87279e-08 Final line search alpha, max atom move = 1 4.87279e-08 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.072 | 1.072 | 1.072 | 0.0 | 85.87 Neigh | 0.029882 | 0.029882 | 0.029882 | 0.0 | 2.39 Comm | 0.035174 | 0.035174 | 0.035174 | 0.0 | 2.82 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 0.11 Other | | 0.1098 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 377658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377658 -389.10219 -389.10219 -303.39785 -288.26176 -79.308053 -542.62373 -389.10219 0 377700 -389.10872 -389.10872 7.7175725 13.902444 -0.33248054 9.5827543 -389.10872 0 377800 -389.10921 -389.10921 8.3126867 5.1228106 9.8810862 9.9341632 -389.10921 0 377900 -389.10923 -389.10923 -0.95822709 -0.87115622 -0.81003544 -1.1934896 -389.10923 0 378000 -389.10923 -389.10923 -0.43331201 -0.39483755 -0.23949489 -0.66560358 -389.10923 0 378100 -389.10923 -389.10923 1.9063306 1.4858053 2.1500641 2.0831223 -389.10923 0 378200 -389.10923 -389.10923 0.009770968 0.099313238 -0.04892507 -0.021075264 -389.10923 0 378300 -389.10923 -389.10923 -0.030916079 -0.0081985266 -0.054424151 -0.03012556 -389.10923 0 378400 -389.10923 -389.10923 -0.00096787209 0.024176179 -0.010624185 -0.01645561 -389.10923 0 378416 -389.10923 -389.10923 -0.00068730679 -0.00055790483 -0.0019553551 0.00045133956 -389.10923 0 Loop time of 0.84606 on 1 procs for 758 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 = -389.10219325 -389.109229628 -389.109229628 Force two-norm initial, final = 0.770724 3.70413e-06 Force max component initial, final = 0.655963 2.36164e-06 Final line search alpha, max atom move = 1 2.36164e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70834 | 0.70834 | 0.70834 | 0.0 | 83.72 Neigh | 0.039341 | 0.039341 | 0.039341 | 0.0 | 4.65 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.90 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.10 Other | | 0.07277 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 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 : 378416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378416 -389.16163 -389.16163 -301.6409 -260.42007 -85.376957 -559.12566 -389.16163 0 378500 -389.16828 -389.16828 19.072945 -11.802058 15.303133 53.717761 -389.16828 0 378600 -389.1684 -389.1684 -0.4576419 -0.7588952 -0.063133933 -0.55089658 -389.1684 0 378700 -389.16841 -389.16841 0.37127113 0.35362076 0.21868606 0.54150657 -389.16841 0 378800 -389.16841 -389.16841 -0.22642288 -0.230681 -0.2340632 -0.21452443 -389.16841 0 378900 -389.16841 -389.16841 0.00017982658 -0.00071999479 -0.00037214512 0.0016316197 -389.16841 0 379000 -389.16841 -389.16841 -8.2739764e-06 -0.00057030572 0.00075623835 -0.00021075457 -389.16841 0 379100 -389.16841 -389.16841 -5.0744956e-07 -4.2785063e-07 -5.6995049e-07 -5.2454755e-07 -389.16841 0 379114 -389.16841 -389.16841 -2.83698e-07 -1.703617e-07 -5.4286579e-07 -1.378665e-07 -389.16841 0 Loop time of 0.768386 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 = -389.161626759 -389.168407608 -389.168407608 Force two-norm initial, final = 0.774942 2.47667e-09 Force max component initial, final = 0.675417 6.7437e-10 Final line search alpha, max atom move = 1 6.7437e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63241 | 0.63241 | 0.63241 | 0.0 | 82.30 Neigh | 0.047189 | 0.047189 | 0.047189 | 0.0 | 6.14 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 2.96 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.09 Other | | 0.06519 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 95 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 : 379114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379114 -389.22946 -389.22946 -280.16613 -215.59006 -85.308293 -539.60005 -389.22946 0 379200 -389.23499 -389.23499 10.109359 9.3078354 8.9554448 12.064796 -389.23499 0 379300 -389.2351 -389.2351 -0.022145119 -0.11321831 0.05083993 -0.0040569744 -389.2351 0 379400 -389.2351 -389.2351 -0.22236634 0.69011825 -0.26203418 -1.0951831 -389.2351 0 379500 -389.2351 -389.2351 -0.11126454 -0.21294502 0.020566027 -0.14141461 -389.2351 0 379600 -389.2351 -389.2351 0.00012572684 0.000285941 -0.00022882537 0.00032006489 -389.2351 0 379700 -389.2351 -389.2351 7.4779942e-06 -2.7910434e-05 3.2088236e-07 5.0023534e-05 -389.2351 0 379800 -389.2351 -389.2351 6.5694617e-07 9.484337e-07 1.5835049e-07 8.6405431e-07 -389.2351 0 379900 -389.2351 -389.2351 -7.9575689e-09 2.3000452e-08 -4.3346409e-08 -3.5267497e-09 -389.2351 0 379939 -389.2351 -389.2351 -4.9562181e-10 -7.7544589e-10 -8.3339451e-10 1.2197497e-10 -389.2351 0 Loop time of 0.94646 on 1 procs for 825 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 = -389.229463735 -389.235101629 -389.235101629 Force two-norm initial, final = 0.730768 2.13082e-12 Force max component initial, final = 0.651384 1.00534e-12 Final line search alpha, max atom move = 1 1.00534e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77807 | 0.77807 | 0.77807 | 0.0 | 82.21 Neigh | 0.057404 | 0.057404 | 0.057404 | 0.0 | 6.07 Comm | 0.02857 | 0.02857 | 0.02857 | 0.0 | 3.02 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.10 Other | | 0.08135 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 123 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379939 -389.29789 -389.29789 -244.05522 -164.18132 -78.568939 -489.41541 -389.29789 0 380000 -389.30185 -389.30185 5.6859785 5.5987919 5.6746294 5.7845141 -389.30185 0 380100 -389.30198 -389.30198 -1.9613354 -3.0312883 -0.39119511 -2.4615229 -389.30198 0 380200 -389.30198 -389.30198 -1.4444914 -2.872579 -0.81490126 -0.64599395 -389.30198 0 380300 -389.30198 -389.30198 -0.19142069 -0.69924979 -0.057525854 0.18251358 -389.30198 0 380400 -389.30198 -389.30198 -0.37879525 -0.33919491 -0.61876897 -0.17842188 -389.30198 0 380500 -389.30198 -389.30198 -0.038909645 -0.019714681 -0.089014243 -0.0080000121 -389.30198 0 380600 -389.30198 -389.30198 -0.010095943 0.013927914 -0.0080145255 -0.036201219 -389.30198 0 380700 -389.30198 -389.30198 -0.00024621067 0.00022736723 0.00091810581 -0.001884105 -389.30198 0 380800 -389.30198 -389.30198 -4.8849284e-05 -5.3398583e-05 0.00039962691 -0.00049277617 -389.30198 0 380900 -389.30198 -389.30198 -2.30666e-06 4.8620524e-05 -1.2528846e-05 -4.3011658e-05 -389.30198 0 381000 -389.30198 -389.30198 -8.5533508e-06 -1.0173072e-05 -8.4053038e-06 -7.0816765e-06 -389.30198 0 381059 -389.30198 -389.30198 3.3143454e-08 4.0025079e-08 3.38299e-08 2.5575382e-08 -389.30198 0 Loop time of 1.22506 on 1 procs for 1120 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 = -389.297887927 -389.301984331 -389.301984331 Force two-norm initial, final = 0.648894 1.12126e-10 Force max component initial, final = 0.590454 4.82615e-11 Final line search alpha, max atom move = 1 4.82615e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 85.13 Neigh | 0.037659 | 0.037659 | 0.037659 | 0.0 | 3.07 Comm | 0.03512 | 0.03512 | 0.03512 | 0.0 | 2.87 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.10 Other | | 0.1079 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 381059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381059 -389.35886 -389.35886 -199.41698 -115.61689 -65.857727 -416.77632 -389.35886 0 381100 -389.36121 -389.36121 25.394516 35.58393 21.051171 19.548448 -389.36121 0 381200 -389.36145 -389.36145 0.65860493 0.46337821 1.0364558 0.47598079 -389.36145 0 381300 -389.36145 -389.36145 -0.075238772 0.53239972 0.078828036 -0.83694407 -389.36145 0 381400 -389.36145 -389.36145 -0.00078405962 0.027149828 0.00064516146 -0.030147168 -389.36145 0 381500 -389.36145 -389.36145 8.8074755e-06 6.8549803e-06 3.9534482e-06 1.5613998e-05 -389.36145 0 381600 -389.36145 -389.36145 2.6915207e-07 3.0742202e-07 1.2911499e-07 3.709192e-07 -389.36145 0 381638 -389.36145 -389.36145 -5.0208376e-09 3.09329e-09 -1.2595661e-09 -1.6896237e-08 -389.36145 0 Loop time of 0.644406 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 = -389.358859349 -389.361446792 -389.361446792 Force two-norm initial, final = 0.542134 2.34327e-11 Force max component initial, final = 0.502578 2.03779e-11 Final line search alpha, max atom move = 1 2.03779e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52813 | 0.52813 | 0.52813 | 0.0 | 81.96 Neigh | 0.041512 | 0.041512 | 0.041512 | 0.0 | 6.44 Comm | 0.01975 | 0.01975 | 0.01975 | 0.0 | 3.06 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.09 Other | | 0.05431 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 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 : 381638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381638 -389.40567 -389.40567 -152.50449 -78.239202 -49.060358 -330.2139 -389.40567 0 381700 -389.40696 -389.40696 2.7576426 2.6350195 2.9252626 2.7126457 -389.40696 0 381800 -389.40702 -389.40702 2.0297413 1.8651311 0.77350432 3.4505885 -389.40702 0 381900 -389.40703 -389.40703 2.6217922 4.9231935 1.5303591 1.411824 -389.40703 0 382000 -389.40704 -389.40704 -1.9202884 -1.8878461 4.6282345 -8.5012536 -389.40704 0 382100 -389.40704 -389.40704 -0.3450092 -0.257941 -0.66843492 -0.10865167 -389.40704 0 382200 -389.40704 -389.40704 -0.13815534 -0.20464051 -0.15415629 -0.055669216 -389.40704 0 382300 -389.40704 -389.40704 -0.048584696 -0.033023929 -0.03312158 -0.07960858 -389.40704 0 382400 -389.40704 -389.40704 0.043676205 0.046516257 0.042970509 0.041541847 -389.40704 0 382500 -389.40704 -389.40704 -1.6973567e-05 1.8620856e-05 -1.3178264e-06 -6.8223731e-05 -389.40704 0 382600 -389.40704 -389.40704 -1.0843032e-07 1.0739252e-06 -2.394037e-06 9.9482081e-07 -389.40704 0 382700 -389.40704 -389.40704 3.7301103e-08 2.3170681e-08 -9.6440976e-09 9.8376727e-08 -389.40704 0 382800 -389.40704 -389.40704 -9.245608e-09 -8.8945846e-09 -5.6761562e-09 -1.3166083e-08 -389.40704 0 382810 -389.40704 -389.40704 -1.0899404e-08 -1.0296871e-08 -1.0629867e-08 -1.1771473e-08 -389.40704 0 Loop time of 1.29847 on 1 procs for 1172 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 = -389.405673811 -389.407044407 -389.407044407 Force two-norm initial, final = 0.422716 2.43625e-11 Force max component initial, final = 0.398049 1.41917e-11 Final line search alpha, max atom move = 1 1.41917e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1153 | 1.1153 | 1.1153 | 0.0 | 85.89 Neigh | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.05 Comm | 0.037262 | 0.037262 | 0.037262 | 0.0 | 2.87 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0012844 | 0.0012844 | 0.0012844 | 0.0 | 0.10 Other | | 0.1178 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 382810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382810 -389.43379 -389.43379 -105.17415 -52.421355 -30.447041 -232.65406 -389.43379 0 382900 -389.43431 -389.43431 2.5132868 1.6895126 3.1665085 2.6838392 -389.43431 0 383000 -389.43432 -389.43432 0.18598267 0.13215421 0.24552157 0.18027223 -389.43432 0 383100 -389.43432 -389.43432 0.0066242235 0.034264754 -0.00091036383 -0.01348172 -389.43432 0 383200 -389.43432 -389.43432 0.0039919382 -0.02254107 0.056416767 -0.021899883 -389.43432 0 383300 -389.43432 -389.43432 -2.5248217e-07 -0.00018291182 6.6303414e-05 0.00011585096 -389.43432 0 383400 -389.43432 -389.43432 -1.2027872e-06 -6.0441793e-07 -1.1019322e-06 -1.9020114e-06 -389.43432 0 383500 -389.43432 -389.43432 2.9472511e-07 7.7287539e-08 3.4043739e-07 4.6645039e-07 -389.43432 0 383600 -389.43432 -389.43432 -5.4786748e-09 5.3330004e-10 2.7853495e-10 -1.7247859e-08 -389.43432 0 383700 -389.43432 -389.43432 -7.9190523e-09 -1.3082637e-09 -1.2559557e-08 -9.8893359e-09 -389.43432 0 383780 -389.43432 -389.43432 -4.6239872e-09 -4.844113e-10 -9.6825599e-09 -3.7049905e-09 -389.43432 0 Loop time of 1.07911 on 1 procs for 970 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 = -389.433786555 -389.434319122 -389.434319122 Force two-norm initial, final = 0.294064 1.38876e-11 Force max component initial, final = 0.280373 1.1666e-11 Final line search alpha, max atom move = 1 1.1666e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9174 | 0.9174 | 0.9174 | 0.0 | 85.01 Neigh | 0.03458 | 0.03458 | 0.03458 | 0.0 | 3.20 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 2.87 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.09 Other | | 0.09498 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 383780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383780 -389.44091 -389.44091 -56.230773 -29.54307 -12.397452 -126.7518 -389.44091 0 383800 -389.44099 -389.44099 -4.3121711 -7.950973 -26.953091 21.967551 -389.44099 0 383900 -389.44101 -389.44101 -0.36060095 -0.66572996 -0.14893477 -0.26713814 -389.44101 0 384000 -389.44101 -389.44101 -0.010945807 0.020158621 -0.024554647 -0.028441394 -389.44101 0 384100 -389.44101 -389.44101 -0.00043433074 -0.0023486077 -0.0021254183 0.0031710338 -389.44101 0 384165 -389.44101 -389.44101 0.0017012562 0.0043192205 0.0023271518 -0.0015426036 -389.44101 0 Loop time of 0.411069 on 1 procs for 385 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 = -389.440912338 -389.441011458 -389.441011458 Force two-norm initial, final = 0.158268 6.21157e-06 Force max component initial, final = 0.152723 5.20363e-06 Final line search alpha, max atom move = 1 5.20363e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35157 | 0.35157 | 0.35157 | 0.0 | 85.53 Neigh | 0.011697 | 0.011697 | 0.011697 | 0.0 | 2.85 Comm | 0.011796 | 0.011796 | 0.011796 | 0.0 | 2.87 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.11 Other | | 0.03547 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 384165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384165 -389.42716 -389.42716 -6.9911052 -4.8053669 3.2437061 -19.411655 -389.42716 0 384200 -389.42722 -389.42722 -0.38170156 -0.44765302 -0.52261727 -0.1748344 -389.42722 0 384300 -389.42722 -389.42722 0.00041489508 -0.00079124547 0.002643758 -0.00060782727 -389.42722 0 384400 -389.42722 -389.42722 0.00033969469 0.00024102706 0.00047996453 0.00029809248 -389.42722 0 384500 -389.42722 -389.42722 8.6726599e-06 7.594753e-06 1.0825522e-05 7.5977043e-06 -389.42722 0 384600 -389.42722 -389.42722 2.4136203e-07 2.4068454e-07 2.5665479e-07 2.2674678e-07 -389.42722 0 384700 -389.42722 -389.42722 -8.3608337e-11 1.9879338e-10 3.0132572e-09 -3.4628755e-09 -389.42722 0 384766 -389.42722 -389.42722 2.615645e-09 7.9442769e-09 -1.2226833e-09 1.1253415e-09 -389.42722 0 Loop time of 0.640761 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427156076 -389.427216376 -389.427216376 Force two-norm initial, final = 0.0392233 1.19147e-11 Force max component initial, final = 0.0233871 9.57125e-12 Final line search alpha, max atom move = 1 9.57125e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55914 | 0.55914 | 0.55914 | 0.0 | 87.26 Neigh | 0.0060084 | 0.0060084 | 0.0060084 | 0.0 | 0.94 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 2.78 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.10 Other | | 0.05696 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 384766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384766 -389.395 -389.395 41.331855 23.947428 15.62028 84.427859 -389.395 0 384800 -389.39535 -389.39535 17.358848 14.906881 18.767385 18.402279 -389.39535 0 384900 -389.39536 -389.39536 -1.5085583 -1.4082918 -3.9982352 0.88085207 -389.39536 0 385000 -389.39536 -389.39536 -0.42411492 1.7021715 -0.78607659 -2.1884397 -389.39536 0 385100 -389.39536 -389.39536 1.2901616 0.97193752 1.9782206 0.92032684 -389.39536 0 385200 -389.39536 -389.39536 -0.0045478233 -0.1202931 0.082192668 0.024456962 -389.39536 0 385300 -389.39536 -389.39536 -0.0017157162 -0.00084591287 -0.0017764542 -0.0025247815 -389.39536 0 385400 -389.39536 -389.39536 -6.0569222e-06 0.00011080454 -2.1938967e-05 -0.00010703634 -389.39536 0 385500 -389.39536 -389.39536 -1.6413014e-06 -2.4166271e-06 -6.6080221e-07 -1.846475e-06 -389.39536 0 385600 -389.39536 -389.39536 -2.2193964e-08 -6.9949839e-09 -7.7654572e-08 1.8067664e-08 -389.39536 0 385640 -389.39536 -389.39536 -4.8310802e-09 -1.0154878e-08 -6.1661573e-09 1.8277945e-09 -389.39536 0 Loop time of 0.941172 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395004204 -389.39536366 -389.39536366 Force two-norm initial, final = 0.124641 1.56538e-11 Force max component initial, final = 0.101718 1.22358e-11 Final line search alpha, max atom move = 1 1.22358e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81309 | 0.81309 | 0.81309 | 0.0 | 86.39 Neigh | 0.016721 | 0.016721 | 0.016721 | 0.0 | 1.78 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 2.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.08398 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 385640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385640 -389.34882 -389.34882 89.330177 61.123385 24.955278 181.91187 -389.34882 0 385700 -389.34972 -389.34972 -16.978529 -19.421604 -14.815782 -16.698199 -389.34972 0 385800 -389.34974 -389.34974 -1.690379 -1.5152666 -1.6353301 -1.9205404 -389.34974 0 385900 -389.34974 -389.34974 0.0061364891 -0.050998254 -0.0040562022 0.073463923 -389.34974 0 386000 -389.34974 -389.34974 -8.4462311e-06 4.5104569e-05 -4.7898061e-05 -2.2545201e-05 -389.34974 0 386007 -389.34974 -389.34974 5.9646311e-05 0.00097542352 -0.00058376103 -0.00021272356 -389.34974 0 Loop time of 0.438086 on 1 procs for 367 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 = -389.348821488 -389.349739186 -389.349739186 Force two-norm initial, final = 0.250515 1.61056e-06 Force max component initial, final = 0.219184 1.1755e-06 Final line search alpha, max atom move = 1 1.1755e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 82.65 Neigh | 0.02453 | 0.02453 | 0.02453 | 0.0 | 5.60 Comm | 0.013082 | 0.013082 | 0.013082 | 0.0 | 2.99 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.12 Other | | 0.03778 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 386007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386007 -389.30307 -389.30307 157.18287 61.640097 87.505692 322.40282 -389.30307 0 386100 -389.30452 -389.30452 20.338691 16.385031 21.728976 22.902065 -389.30452 0 386200 -389.30453 -389.30453 0.95871846 0.42341499 1.4004672 1.0522732 -389.30453 0 386300 -389.30453 -389.30453 0.99401582 -0.2095302 2.1903487 1.001229 -389.30453 0 386400 -389.30453 -389.30453 0.077885911 0.11965903 -0.045476494 0.1594752 -389.30453 0 386500 -389.30453 -389.30453 0.0047853137 -0.0024618492 -0.055643283 0.072461074 -389.30453 0 386600 -389.30453 -389.30453 -1.8024085e-05 -0.0021431596 -0.0012943165 0.0033834038 -389.30453 0 386700 -389.30453 -389.30453 -3.2010642e-07 -1.7009983e-06 3.1896307e-06 -2.4489517e-06 -389.30453 0 386800 -389.30453 -389.30453 -1.3885612e-08 3.8470739e-07 -4.0556041e-07 -2.0803821e-08 -389.30453 0 386900 -389.30453 -389.30453 -1.0533337e-09 -1.8366481e-09 -3.0693067e-09 1.7459537e-09 -389.30453 0 386918 -389.30453 -389.30453 1.2794207e-10 -1.9660415e-10 5.6010698e-10 2.0323399e-11 -389.30453 0 Loop time of 1.02767 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 = -389.303069387 -389.304532489 -389.304532489 Force two-norm initial, final = 0.419858 2.51507e-12 Force max component initial, final = 0.388526 6.75187e-13 Final line search alpha, max atom move = 1 6.75187e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86233 | 0.86233 | 0.86233 | 0.0 | 83.91 Neigh | 0.045375 | 0.045375 | 0.045375 | 0.0 | 4.42 Comm | 0.029877 | 0.029877 | 0.029877 | 0.0 | 2.91 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.09 Other | | 0.08893 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 88 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386918 -389.2451 -389.2451 153.09604 121.85823 36.737911 300.69197 -389.2451 0 387000 -389.24725 -389.24725 -9.056741 -6.0178672 -7.1730746 -13.979281 -389.24725 0 387100 -389.2473 -389.2473 0.060424758 1.6091087 -1.3012134 -0.12662098 -389.2473 0 387200 -389.2473 -389.2473 -0.024025228 -0.01752572 -0.026683476 -0.027866489 -389.2473 0 387300 -389.2473 -389.2473 0.00027987187 -6.8103295e-05 -0.00026526342 0.0011729823 -389.2473 0 387400 -389.2473 -389.2473 4.1153114e-07 -1.2965134e-06 3.6450155e-07 2.1666053e-06 -389.2473 0 387500 -389.2473 -389.2473 -1.8554373e-07 -9.3907795e-09 -3.1058879e-07 -2.3665163e-07 -389.2473 0 387547 -389.2473 -389.2473 2.1543576e-09 -5.0834702e-10 1.5627811e-09 5.4086388e-09 -389.2473 0 Loop time of 0.736641 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245097861 -389.247298467 -389.247298467 Force two-norm initial, final = 0.41416 8.02996e-12 Force max component initial, final = 0.362466 6.51919e-12 Final line search alpha, max atom move = 1 6.51919e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59561 | 0.59561 | 0.59561 | 0.0 | 80.85 Neigh | 0.05618 | 0.05618 | 0.05618 | 0.0 | 7.63 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 3.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.06146 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 111 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 : 387547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387547 -389.18741 -389.18741 189.02776 163.76755 37.705578 365.61014 -389.18741 0 387600 -389.19025 -389.19025 49.791197 -18.462943 84.453724 83.382809 -389.19025 0 387700 -389.19041 -389.19041 1.8129489 2.6243167 -0.49296242 3.3074924 -389.19041 0 387800 -389.19041 -389.19041 1.6000641 2.9608089 1.5879598 0.25142358 -389.19041 0 387900 -389.19041 -389.19041 5.9201716 4.0886692 4.3644112 9.3074343 -389.19041 0 388000 -389.19041 -389.19041 -0.026545502 0.012189812 0.037386475 -0.12921279 -389.19041 0 388100 -389.19041 -389.19041 0.0064988829 0.0070637472 0.01132985 0.0011030513 -389.19041 0 388200 -389.19041 -389.19041 -0.0024720839 -0.001394411 -0.0019894539 -0.0040323868 -389.19041 0 388300 -389.19041 -389.19041 2.2067559e-08 -1.9995388e-07 8.7583362e-07 -6.0967707e-07 -389.19041 0 388400 -389.19041 -389.19041 8.4994899e-09 7.9263303e-09 8.3901302e-09 9.1820092e-09 -389.19041 0 388403 -389.19041 -389.19041 -2.9092598e-08 -1.3340737e-08 -2.4198494e-08 -4.9738565e-08 -389.19041 0 Loop time of 0.944637 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187413273 -389.190413524 -389.190413524 Force two-norm initial, final = 0.505071 6.96975e-11 Force max component initial, final = 0.440861 5.99698e-11 Final line search alpha, max atom move = 1 5.99698e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79609 | 0.79609 | 0.79609 | 0.0 | 84.28 Neigh | 0.03897 | 0.03897 | 0.03897 | 0.0 | 4.13 Comm | 0.027245 | 0.027245 | 0.027245 | 0.0 | 2.88 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.08125 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 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 : 388403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388403 -389.13606 -389.13606 212.50899 197.34174 35.181825 405.0034 -389.13606 0 388500 -389.13954 -389.13954 -2.8603098 -1.7369247 -3.1543432 -3.6896614 -389.13954 0 388600 -389.13956 -389.13956 0.1932857 0.49818116 0.18303588 -0.10135994 -389.13956 0 388700 -389.13956 -389.13956 0.44964889 1.0534595 -0.68916268 0.9846498 -389.13956 0 388800 -389.13956 -389.13956 0.016810606 -1.1157758 0.049405152 1.1168024 -389.13956 0 388900 -389.13956 -389.13956 0.063724748 0.03102408 -0.02948049 0.18963065 -389.13956 0 389000 -389.13956 -389.13956 -1.3225098e-05 -5.5459444e-05 -0.00010493694 0.00012072109 -389.13956 0 389028 -389.13956 -389.13956 -0.0011482097 -0.0034245552 0.00012174652 -0.00014182038 -389.13956 0 Loop time of 0.700151 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 = -389.136056766 -389.139564585 -389.139564585 Force two-norm initial, final = 0.563113 4.15203e-06 Force max component initial, final = 0.488564 4.13263e-06 Final line search alpha, max atom move = 1 4.13263e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 83.25 Neigh | 0.035712 | 0.035712 | 0.035712 | 0.0 | 5.10 Comm | 0.020494 | 0.020494 | 0.020494 | 0.0 | 2.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.10 Other | | 0.0603 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 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 : 389028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389028 -389.09526 -389.09526 219.61324 215.56609 30.260862 413.01276 -389.09526 0 389100 -389.09864 -389.09864 1.2152886 1.448937 -2.1619462 4.3588751 -389.09864 0 389200 -389.09875 -389.09875 0.99531948 1.0304812 0.56850756 1.3869697 -389.09875 0 389300 -389.09875 -389.09875 0.18416894 0.35734981 0.19379636 0.0013606486 -389.09875 0 389400 -389.09875 -389.09875 0.095399023 0.10583175 0.097713796 0.082651525 -389.09875 0 389500 -389.09875 -389.09875 -0.30938342 -0.51573316 0.0069431181 -0.41936021 -389.09875 0 389597 -389.09875 -389.09875 0.0032144897 -0.0014383772 0.012318166 -0.0012363202 -389.09875 0 Loop time of 0.666622 on 1 procs for 569 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 = -389.09525626 -389.098751542 -389.098751542 Force two-norm initial, final = 0.578533 1.51295e-05 Force max component initial, final = 0.49847 1.48786e-05 Final line search alpha, max atom move = 1 1.48786e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54209 | 0.54209 | 0.54209 | 0.0 | 81.32 Neigh | 0.047554 | 0.047554 | 0.047554 | 0.0 | 7.13 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 3.04 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.11 Other | | 0.05591 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 87 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 : 389597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389597 -389.06675 -389.06675 207.56977 212.15606 24.266937 386.28632 -389.06675 0 389600 -389.0669 -389.0669 152.76255 148.56599 146.37542 163.34625 -389.0669 0 389700 -389.06961 -389.06961 1.0500432 3.0612867 -4.8483941 4.9372371 -389.06961 0 389800 -389.06964 -389.06964 2.5667545 0.37377743 3.4128275 3.9136586 -389.06964 0 389900 -389.06964 -389.06964 0.11934707 -0.11387768 0.18789405 0.28402485 -389.06964 0 390000 -389.06964 -389.06964 0.26227378 -0.21931549 0.68517147 0.32096537 -389.06964 0 390100 -389.06964 -389.06964 0.047076735 0.041205378 0.047393536 0.052631291 -389.06964 0 390200 -389.06964 -389.06964 0.062568803 0.067085522 0.038450167 0.082170722 -389.06964 0 390300 -389.06964 -389.06964 0.0027039762 -0.038067084 0.032714948 0.013464065 -389.06964 0 390400 -389.06964 -389.06964 -0.00015380818 -0.00037390637 6.6436719e-06 -9.4161851e-05 -389.06964 0 390500 -389.06964 -389.06964 0.00015219986 0.00013062919 0.00017510983 0.00015086056 -389.06964 0 390600 -389.06964 -389.06964 -1.9740895e-06 -2.6475671e-06 2.0227985e-06 -5.2974998e-06 -389.06964 0 390700 -389.06964 -389.06964 2.0924345e-08 4.133187e-08 1.9786658e-08 1.6545073e-09 -389.06964 0 390750 -389.06964 -389.06964 -9.8091311e-09 -8.8058966e-10 -2.7224744e-08 -1.3220597e-09 -389.06964 0 Loop time of 1.3217 on 1 procs for 1153 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 = -389.066754499 -389.069637529 -389.069637529 Force two-norm initial, final = 0.544451 3.47584e-11 Force max component initial, final = 0.466458 3.29001e-11 Final line search alpha, max atom move = 1 3.29001e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 84.93 Neigh | 0.043668 | 0.043668 | 0.043668 | 0.0 | 3.30 Comm | 0.037817 | 0.037817 | 0.037817 | 0.0 | 2.86 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.001328 | 0.001328 | 0.001328 | 0.0 | 0.10 Other | | 0.1161 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 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 : 390750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390750 -389.0498 -389.0498 175.67748 183.30153 18.094158 325.63675 -389.0498 0 390800 -389.0515 -389.0515 6.037327 22.319407 5.531682 -9.7391081 -389.0515 0 390900 -389.05165 -389.05165 1.9995593 3.8543337 -2.2259937 4.3703378 -389.05165 0 391000 -389.05166 -389.05166 0.0034113184 -0.0046516399 -0.06826872 0.083154315 -389.05166 0 391100 -389.05166 -389.05166 -0.0010151532 -0.00076700627 -0.00077863968 -0.0014998136 -389.05166 0 391200 -389.05166 -389.05166 -7.129189e-07 -1.3301123e-06 -3.3251276e-07 -4.7613169e-07 -389.05166 0 391300 -389.05166 -389.05166 -8.6713803e-09 -2.8115533e-09 -1.5667156e-08 -7.5354316e-09 -389.05166 0 391400 -389.05166 -389.05166 8.0672853e-10 4.3996268e-09 -2.3444274e-09 3.6498618e-10 -389.05166 0 Loop time of 0.728332 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 = -389.049798488 -389.051655644 -389.051655644 Force two-norm initial, final = 0.459594 7.67741e-12 Force max component initial, final = 0.39342 5.31684e-12 Final line search alpha, max atom move = 1 5.31684e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60527 | 0.60527 | 0.60527 | 0.0 | 83.10 Neigh | 0.039338 | 0.039338 | 0.039338 | 0.0 | 5.40 Comm | 0.021445 | 0.021445 | 0.021445 | 0.0 | 2.94 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.10 Other | | 0.06144 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 81 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 : 391400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391400 -389.04212 -389.04212 128.04957 131.46493 12.586089 240.09768 -389.04212 0 391500 -389.04294 -389.04294 1.4460218 -5.8840484 -1.2015686 11.423682 -389.04294 0 391600 -389.04296 -389.04296 0.26339779 0.025691424 0.25333569 0.51116625 -389.04296 0 391700 -389.04296 -389.04296 1.1372717 1.4707961 1.2109696 0.73004951 -389.04296 0 391800 -389.04296 -389.04296 0.1062614 0.10524477 0.10872119 0.10481825 -389.04296 0 391900 -389.04296 -389.04296 -0.00023333289 0.00063202561 -0.00034985568 -0.00098216859 -389.04296 0 392000 -389.04296 -389.04296 -6.8261769e-05 -0.00045548472 0.00024974969 9.4972233e-07 -389.04296 0 392050 -389.04296 -389.04296 -8.1920456e-07 -7.4141645e-06 1.5664327e-06 3.3901181e-06 -389.04296 0 Loop time of 0.709977 on 1 procs for 650 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 = -389.042119423 -389.042956243 -389.042956243 Force two-norm initial, final = 0.335065 1.24029e-08 Force max component initial, final = 0.290198 8.96292e-09 Final line search alpha, max atom move = 1 8.96292e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59518 | 0.59518 | 0.59518 | 0.0 | 83.83 Neigh | 0.03325 | 0.03325 | 0.03325 | 0.0 | 4.68 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 2.91 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.05998 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 69 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 : 392050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392050 -389.04152 -389.04152 71.391527 64.008898 7.8944127 142.27127 -389.04152 0 392100 -389.04169 -389.04169 9.5715623 19.635194 0.99346441 8.0860285 -389.04169 0 392200 -389.0417 -389.0417 0.016929098 0.057795754 -0.045125644 0.038117186 -389.0417 0 392300 -389.0417 -389.0417 -0.012289345 -0.019235919 -0.018669456 0.0010373381 -389.0417 0 392400 -389.0417 -389.0417 -0.00038797684 -0.0010026862 0.0014311903 -0.0015924347 -389.0417 0 392500 -389.0417 -389.0417 -3.0155009e-08 -3.1161479e-08 -1.3069575e-08 -4.6233973e-08 -389.0417 0 392600 -389.0417 -389.0417 -1.4910157e-08 -1.9025443e-08 -2.184933e-08 -3.8556974e-09 -389.0417 0 392629 -389.0417 -389.0417 -1.7490421e-08 -1.303876e-08 -1.4051626e-08 -2.5380877e-08 -389.0417 0 Loop time of 0.637884 on 1 procs for 579 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 = -389.041515793 -389.0416976 -389.0416976 Force two-norm initial, final = 0.189766 4.01151e-11 Force max component initial, final = 0.172009 3.06849e-11 Final line search alpha, max atom move = 1 3.06849e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5462 | 0.5462 | 0.5462 | 0.0 | 85.63 Neigh | 0.018016 | 0.018016 | 0.018016 | 0.0 | 2.82 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 2.80 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05499 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 392629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392629 -389.04679 -389.04679 11.205901 -10.258815 4.3144049 39.562113 -389.04679 0 392700 -389.04684 -389.04684 0.010706545 0.071752637 0.0068139203 -0.046446921 -389.04684 0 392800 -389.04684 -389.04684 -0.00056690317 0.00087567845 -0.0026663665 8.9978518e-05 -389.04684 0 392900 -389.04684 -389.04684 8.7517129e-05 9.9261226e-05 7.7567586e-05 8.5722574e-05 -389.04684 0 393000 -389.04684 -389.04684 -6.0999643e-08 -8.721819e-07 -7.5789615e-07 1.4470791e-06 -389.04684 0 393100 -389.04684 -389.04684 -2.1628584e-09 -8.159077e-10 -5.415826e-10 -5.1310849e-09 -389.04684 0 393200 -389.04684 -389.04684 -2.4268601e-10 -3.9200933e-09 -1.6499797e-09 4.8420149e-09 -389.04684 0 393296 -389.04684 -389.04684 4.0359048e-09 -1.1643726e-09 1.0881291e-08 2.390796e-09 -389.04684 0 Loop time of 0.720262 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 = -389.046792924 -389.046837699 -389.046837699 Force two-norm initial, final = 0.0548446 1.43469e-11 Force max component initial, final = 0.0478385 1.31576e-11 Final line search alpha, max atom move = 1 1.31576e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63189 | 0.63189 | 0.63189 | 0.0 | 87.73 Neigh | 0.0035601 | 0.0035601 | 0.0035601 | 0.0 | 0.49 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 2.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06416 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 393296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393296 -389.05797 -389.05797 -46.909154 -81.295816 2.5858226 -62.017468 -389.05797 0 393300 -389.05811 -389.05811 -163.42557 -31.61606 -335.29841 -123.36225 -389.05811 0 393400 -389.05838 -389.05838 -1.8135343 -2.0076931 -1.8121714 -1.6207383 -389.05838 0 393500 -389.05838 -389.05838 0.022503989 -0.024946815 0.055358103 0.037100678 -389.05838 0 393600 -389.05838 -389.05838 0.00036045734 0.0006559717 -0.00060326932 0.0010286696 -389.05838 0 393700 -389.05838 -389.05838 -1.6290308e-06 -1.6342041e-06 -1.6937779e-06 -1.5591103e-06 -389.05838 0 393718 -389.05838 -389.05838 1.1478037e-06 1.0805639e-06 1.2264643e-06 1.1363829e-06 -389.05838 0 Loop time of 0.441096 on 1 procs for 422 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 = -389.057971191 -389.058383439 -389.058383439 Force two-norm initial, final = 0.135024 2.6065e-09 Force max component initial, final = 0.0983026 1.48272e-09 Final line search alpha, max atom move = 1 1.48272e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37629 | 0.37629 | 0.37629 | 0.0 | 85.31 Neigh | 0.01519 | 0.01519 | 0.01519 | 0.0 | 3.44 Comm | 0.012314 | 0.012314 | 0.012314 | 0.0 | 2.79 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.09 Other | | 0.03681 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 393718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393718 -389.07603 -389.07603 -100.07978 -143.30573 1.1823403 -158.11596 -389.07603 0 393800 -389.07715 -389.07715 -1.9006084 -14.04037 -8.0749621 16.413507 -389.07715 0 393900 -389.07718 -389.07718 -0.75031008 -1.3539363 -1.051347 0.15435312 -389.07718 0 394000 -389.07718 -389.07718 -1.4701257 -0.63534881 -1.8459241 -1.9291042 -389.07718 0 394100 -389.07718 -389.07718 -0.1431295 0.42386587 -1.4642823 0.61102798 -389.07718 0 394200 -389.07718 -389.07718 -0.10276894 -0.10306063 -0.099849645 -0.10539655 -389.07718 0 394300 -389.07718 -389.07718 -0.0019220307 0.00098237918 0.0014998781 -0.0082483494 -389.07718 0 394339 -389.07718 -389.07718 0.017935369 0.01419501 0.019523583 0.020087513 -389.07718 0 Loop time of 0.67784 on 1 procs for 621 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 = -389.076032855 -389.077182306 -389.077182306 Force two-norm initial, final = 0.271164 3.86353e-05 Force max component initial, final = 0.191166 2.42856e-05 Final line search alpha, max atom move = 1 2.42856e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57862 | 0.57862 | 0.57862 | 0.0 | 85.36 Neigh | 0.021279 | 0.021279 | 0.021279 | 0.0 | 3.14 Comm | 0.019169 | 0.019169 | 0.019169 | 0.0 | 2.83 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.09 Other | | 0.05804 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 394339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394339 -389.10231 -389.10231 -144.23209 -189.43891 -1.1813301 -242.07603 -389.10231 0 394400 -389.10426 -389.10426 -33.847382 -31.091147 -46.270884 -24.180114 -389.10426 0 394500 -389.10433 -389.10433 1.8383408 2.4102349 3.4669046 -0.36211703 -389.10433 0 394600 -389.10433 -389.10433 -0.34331347 -0.65314953 -0.58523964 0.20844876 -389.10433 0 394700 -389.10433 -389.10433 -0.046056812 -0.050502138 -0.028181346 -0.059486952 -389.10433 0 394800 -389.10433 -389.10433 -0.022928375 -0.020318115 -0.016713307 -0.031753703 -389.10433 0 394900 -389.10433 -389.10433 7.2751607e-05 8.633309e-05 0.00011496226 1.6959472e-05 -389.10433 0 395000 -389.10433 -389.10433 -7.8802053e-07 2.0041643e-07 -2.8687807e-06 3.0430268e-07 -389.10433 0 395100 -389.10433 -389.10433 -1.4882998e-07 -1.5806726e-07 -9.6668641e-08 -1.9175403e-07 -389.10433 0 395135 -389.10433 -389.10433 1.1700115e-08 1.0768284e-08 1.0411285e-08 1.3920776e-08 -389.10433 0 Loop time of 0.849533 on 1 procs for 796 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 = -389.102307062 -389.104328466 -389.104328466 Force two-norm initial, final = 0.386981 2.4972e-11 Force max component initial, final = 0.292597 1.68257e-11 Final line search alpha, max atom move = 1 1.68257e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71593 | 0.71593 | 0.71593 | 0.0 | 84.27 Neigh | 0.035912 | 0.035912 | 0.035912 | 0.0 | 4.23 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 2.89 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.11 Other | | 0.07212 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 80 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 : 395135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395135 -389.1376 -389.1376 -175.8567 -214.46667 -5.1340359 -307.9694 -389.1376 0 395200 -389.14028 -389.14028 1.3207108 -2.1010052 6.1300255 -0.066887947 -389.14028 0 395300 -389.14035 -389.14035 0.023303081 0.062209776 -0.33533744 0.3430369 -389.14035 0 395400 -389.14035 -389.14035 0.63130886 0.30741451 0.69219976 0.89431232 -389.14035 0 395500 -389.14035 -389.14035 -0.024169037 0.021198039 -0.035447957 -0.058257195 -389.14035 0 395600 -389.14035 -389.14035 -0.20377458 -0.14314023 -0.23287682 -0.23530668 -389.14035 0 395700 -389.14035 -389.14035 -0.041224495 -0.03391647 -0.086149754 -0.003607262 -389.14035 0 395800 -389.14035 -389.14035 0.13275609 0.14811186 0.12059386 0.12956255 -389.14035 0 395900 -389.14035 -389.14035 0.035778957 0.033980473 0.047704919 0.02565148 -389.14035 0 396000 -389.14035 -389.14035 0.0001154212 0.00011659501 0.00023039819 -7.2960065e-07 -389.14035 0 396100 -389.14035 -389.14035 4.1882415e-06 1.159713e-05 -8.6108629e-06 9.5784571e-06 -389.14035 0 396200 -389.14035 -389.14035 -4.8828834e-08 -4.1580467e-07 2.6551429e-07 3.803885e-09 -389.14035 0 396265 -389.14035 -389.14035 4.7225355e-08 4.7963098e-08 5.000233e-08 4.3710638e-08 -389.14035 0 Loop time of 1.23836 on 1 procs for 1130 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 = -389.137604229 -389.140346361 -389.140346361 Force two-norm initial, final = 0.470724 1.08173e-10 Force max component initial, final = 0.372109 6.03791e-11 Final line search alpha, max atom move = 1 6.03791e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 86.08 Neigh | 0.028166 | 0.028166 | 0.028166 | 0.0 | 2.27 Comm | 0.034676 | 0.034676 | 0.034676 | 0.0 | 2.80 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.10 Other | | 0.1081 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 396265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396265 -389.18131 -389.18131 -192.82305 -216.66541 -10.24154 -351.5622 -389.18131 0 396300 -389.18416 -389.18416 -23.363119 -54.620676 -62.437335 46.968655 -389.18416 0 396400 -389.18439 -389.18439 -0.45484459 -0.46361873 -0.48502719 -0.41588786 -389.18439 0 396500 -389.18439 -389.18439 -0.4074299 -0.21755457 -0.91209599 -0.092639138 -389.18439 0 396600 -389.18439 -389.18439 -0.2339918 -0.18355294 -0.46454725 -0.053875219 -389.18439 0 396700 -389.18439 -389.18439 -0.1488834 -0.13264547 -0.042566972 -0.27143777 -389.18439 0 396800 -389.18439 -389.18439 -6.7182721e-05 0.00045418924 -0.00034043866 -0.00031529875 -389.18439 0 396900 -389.18439 -389.18439 2.5943401e-06 4.9941995e-06 2.3098782e-06 4.7894252e-07 -389.18439 0 Loop time of 0.708486 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181305819 -389.184389601 -389.184389601 Force two-norm initial, final = 0.516966 1.33712e-08 Force max component initial, final = 0.424605 6.03027e-09 Final line search alpha, max atom move = 1 6.03027e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60811 | 0.60811 | 0.60811 | 0.0 | 85.83 Neigh | 0.017184 | 0.017184 | 0.017184 | 0.0 | 2.43 Comm | 0.019655 | 0.019655 | 0.019655 | 0.0 | 2.77 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.05 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.06241 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 396900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396900 -389.23083 -389.23083 -193.52558 -197.63236 -14.418154 -368.52622 -389.23083 0 397000 -389.23373 -389.23373 -0.41442832 -1.9293686 0.97146819 -0.28538454 -389.23373 0 397100 -389.23378 -389.23378 -0.83016427 -1.1312509 -0.66164175 -0.69760016 -389.23378 0 397200 -389.23378 -389.23378 -0.1047218 0.45166979 0.1289218 -0.89475699 -389.23378 0 397300 -389.23378 -389.23378 -0.016166158 -0.42647651 0.55793671 -0.17995868 -389.23378 0 397400 -389.23378 -389.23378 0.077694295 0.087547815 0.087329734 0.058205336 -389.23378 0 397500 -389.23378 -389.23378 -0.00029044506 -0.0025242589 -0.0017032047 0.0033561284 -389.23378 0 397600 -389.23378 -389.23378 -0.0029727552 -0.0032947479 -0.0034867737 -0.002136744 -389.23378 0 397700 -389.23378 -389.23378 -3.4551388e-08 -6.6438173e-07 6.3230781e-07 -7.1580244e-08 -389.23378 0 397800 -389.23378 -389.23378 -1.6249192e-08 -1.9187077e-08 -1.2167008e-08 -1.739349e-08 -389.23378 0 397859 -389.23378 -389.23378 3.4081116e-09 -4.3948249e-09 -1.0089019e-09 1.5628062e-08 -389.23378 0 Loop time of 1.02825 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230834726 -389.233780769 -389.233780769 Force two-norm initial, final = 0.522696 2.0208e-11 Force max component initial, final = 0.444902 1.8868e-11 Final line search alpha, max atom move = 1 1.8868e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87514 | 0.87514 | 0.87514 | 0.0 | 85.11 Neigh | 0.035361 | 0.035361 | 0.035361 | 0.0 | 3.44 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 2.82 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.10 Other | | 0.08752 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 397859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397859 -389.28171 -389.28171 -179.03749 -163.4162 -15.724473 -357.97181 -389.28171 0 397900 -389.28388 -389.28388 35.817914 -1.6687344 22.520282 86.602195 -389.28388 0 398000 -389.28411 -389.28411 -0.60399207 -3.2759908 1.73098 -0.26696537 -389.28411 0 398100 -389.28412 -389.28412 0.69629385 1.2440476 0.31694465 0.52788931 -389.28412 0 398200 -389.28412 -389.28412 0.20713341 0.26126899 0.20704921 0.15308203 -389.28412 0 398300 -389.28412 -389.28412 -0.0017640584 0.07513081 -0.053881575 -0.02654141 -389.28412 0 398400 -389.28412 -389.28412 -0.0020068682 -0.001409591 -0.0033460404 -0.0012649732 -389.28412 0 398500 -389.28412 -389.28412 -6.345338e-05 -6.6552993e-05 -6.6265894e-05 -5.7541252e-05 -389.28412 0 398600 -389.28412 -389.28412 2.0132923e-06 2.0272499e-06 1.9618451e-06 2.0507819e-06 -389.28412 0 398700 -389.28412 -389.28412 -1.0804011e-08 -9.1336346e-09 -1.3053546e-08 -1.0224853e-08 -389.28412 0 398732 -389.28412 -389.28412 -3.033073e-09 -8.2736762e-09 -4.0492951e-09 3.2237521e-09 -389.28412 0 Loop time of 0.997656 on 1 procs for 873 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 = -389.28170852 -389.284121326 -389.284121326 Force two-norm initial, final = 0.490845 1.52674e-11 Force max component initial, final = 0.431983 9.98126e-12 Final line search alpha, max atom move = 1 9.98126e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84535 | 0.84535 | 0.84535 | 0.0 | 84.73 Neigh | 0.035524 | 0.035524 | 0.035524 | 0.0 | 3.56 Comm | 0.028259 | 0.028259 | 0.028259 | 0.0 | 2.83 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.10 Other | | 0.08735 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 72 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 : 398732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398732 -389.32829 -389.32829 -153.50227 -123.55087 -13.624863 -323.33108 -389.32829 0 398800 -389.32992 -389.32992 -11.321929 -28.588328 6.9025995 -12.280059 -389.32992 0 398900 -389.32997 -389.32997 -3.5174296 -0.31665844 -3.1610445 -7.0745857 -389.32997 0 399000 -389.32997 -389.32997 -0.040881154 -0.14859498 -0.0081412062 0.034092722 -389.32997 0 399100 -389.32997 -389.32997 0.027247555 -0.0048156271 -0.047743363 0.13430166 -389.32997 0 399200 -389.32997 -389.32997 6.1614442e-06 0.0018365122 0.0006843652 -0.0025023931 -389.32997 0 399300 -389.32997 -389.32997 5.3504963e-05 0.00013234221 6.488649e-05 -3.6713815e-05 -389.32997 0 399400 -389.32997 -389.32997 8.521567e-07 3.6572267e-06 1.8992243e-06 -2.9999809e-06 -389.32997 0 399500 -389.32997 -389.32997 2.391672e-07 2.3471703e-07 2.3379235e-07 2.4899222e-07 -389.32997 0 399575 -389.32997 -389.32997 8.3433257e-09 5.2803254e-09 1.0343354e-08 9.4062979e-09 -389.32997 0 Loop time of 0.934504 on 1 procs for 843 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 = -389.32828963 -389.329972323 -389.329972323 Force two-norm initial, final = 0.430113 2.3513e-11 Force max component initial, final = 0.39004 1.24723e-11 Final line search alpha, max atom move = 1 1.24723e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78952 | 0.78952 | 0.78952 | 0.0 | 84.49 Neigh | 0.037829 | 0.037829 | 0.037829 | 0.0 | 4.05 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 2.85 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.07948 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 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 : 399575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399575 -389.36482 -389.36482 -121.33368 -86.623069 -8.1511466 -269.22682 -389.36482 0 399600 -389.36561 -389.36561 -26.805439 -48.914989 -25.916648 -5.5846809 -389.36561 0 399700 -389.36577 -389.36577 0.31741057 -0.30718709 -0.11280663 1.3722254 -389.36577 0 399800 -389.36577 -389.36577 -0.61217904 -1.2599808 -0.02032768 -0.55622868 -389.36577 0 399900 -389.36577 -389.36577 -0.66478709 -0.34353521 -0.29365975 -1.3571663 -389.36577 0 400000 -389.36577 -389.36577 0.5267463 0.98239697 0.39135199 0.20648993 -389.36577 0 400100 -389.36577 -389.36577 -0.12277894 0.085598358 -0.15486982 -0.29906537 -389.36577 0 400200 -389.36577 -389.36577 0.0043754942 -0.0082588504 -0.0022507916 0.023636125 -389.36577 0 400300 -389.36577 -389.36577 -0.017129114 -0.01735616 -0.018107972 -0.015923209 -389.36577 0 400400 -389.36577 -389.36577 -1.7753234e-05 -1.0512547e-05 -1.2588226e-05 -3.0158931e-05 -389.36577 0 400500 -389.36577 -389.36577 -1.2277165e-08 -1.2723384e-08 -1.160658e-08 -1.250153e-08 -389.36577 0 400544 -389.36577 -389.36577 -1.0483504e-09 3.4794333e-10 -2.1421464e-09 -1.3508483e-09 -389.36577 0 Loop time of 1.10505 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36481618 -389.365773252 -389.365773252 Force two-norm initial, final = 0.349094 8.57293e-12 Force max component initial, final = 0.324678 2.58256e-12 Final line search alpha, max atom move = 1 2.58256e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9332 | 0.9332 | 0.9332 | 0.0 | 84.45 Neigh | 0.043884 | 0.043884 | 0.043884 | 0.0 | 3.97 Comm | 0.031401 | 0.031401 | 0.031401 | 0.0 | 2.84 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.10 Other | | 0.09527 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 Neighbor list builds = 82 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 : 400544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400544 -389.38641 -389.38641 -84.92969 -55.199839 0.42702479 -200.01626 -389.38641 0 400600 -389.38678 -389.38678 0.995378 0.28813708 1.1600219 1.5379751 -389.38678 0 400700 -389.3868 -389.3868 0.155655 -0.041431211 0.30780029 0.2005959 -389.3868 0 400800 -389.3868 -389.3868 0.10632544 0.050207297 0.20180531 0.066963716 -389.3868 0 400900 -389.3868 -389.3868 0.10300528 -0.0062261927 0.25478871 0.060453314 -389.3868 0 401000 -389.3868 -389.3868 0.0020559534 0.013628309 9.897665e-05 -0.0075594257 -389.3868 0 401076 -389.3868 -389.3868 -0.029470188 -0.03216218 -0.028026225 -0.028222158 -389.3868 0 Loop time of 0.600928 on 1 procs for 532 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 = -389.386406826 -389.386795317 -389.386795317 Force two-norm initial, final = 0.253508 6.39588e-05 Force max component initial, final = 0.241159 3.87708e-05 Final line search alpha, max atom move = 1 3.87708e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51258 | 0.51258 | 0.51258 | 0.0 | 85.30 Neigh | 0.018897 | 0.018897 | 0.018897 | 0.0 | 3.14 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 2.79 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.052 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 401076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401076 -389.38981 -389.38981 -45.739937 -30.6605 11.662556 -118.22187 -389.38981 0 401100 -389.38987 -389.38987 8.7074419 4.5258245 9.6491421 11.947359 -389.38987 0 401200 -389.38989 -389.38989 -0.54348936 -1.2025709 0.92292845 -1.3508257 -389.38989 0 401300 -389.38989 -389.38989 -0.01002052 -0.010369477 -0.0090194876 -0.010672594 -389.38989 0 401400 -389.38989 -389.38989 -4.1007045e-06 3.9144649e-05 -3.5633223e-05 -1.5813539e-05 -389.38989 0 401500 -389.38989 -389.38989 -1.802506e-06 -1.8060751e-06 -1.9511949e-06 -1.6502481e-06 -389.38989 0 401501 -389.38989 -389.38989 3.1816361e-08 1.0607008e-07 -5.4933409e-07 5.3871309e-07 -389.38989 0 Loop time of 0.490487 on 1 procs for 425 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38981185 -389.389891751 -389.389891751 Force two-norm initial, final = 0.148516 9.47702e-10 Force max component initial, final = 0.142518 6.6214e-10 Final line search alpha, max atom move = 1 6.6214e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41386 | 0.41386 | 0.41386 | 0.0 | 84.38 Neigh | 0.018958 | 0.018958 | 0.018958 | 0.0 | 3.87 Comm | 0.014561 | 0.014561 | 0.014561 | 0.0 | 2.97 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.10 Other | | 0.04251 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 401501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401501 -389.3737 -389.3737 -1.6022062 -5.8226923 24.964303 -23.948229 -389.3737 0 401600 -389.37381 -389.37381 -0.015808983 -0.02244155 -0.039903058 0.01491766 -389.37381 0 401700 -389.37381 -389.37381 -2.7811976e-05 -8.8469658e-05 2.4024149e-05 -1.8990419e-05 -389.37381 0 401800 -389.37381 -389.37381 -2.5678249e-07 -8.4230425e-07 1.1745867e-08 6.0210924e-08 -389.37381 0 401900 -389.37381 -389.37381 5.2677788e-07 4.0319335e-07 7.1889213e-07 4.5824816e-07 -389.37381 0 402000 -389.37381 -389.37381 -2.9745828e-08 -2.3139613e-08 -6.8185658e-09 -5.9279304e-08 -389.37381 0 402098 -389.37381 -389.37381 9.194395e-10 2.4426008e-09 -1.4424722e-09 1.7581899e-09 -389.37381 0 Loop time of 0.642026 on 1 procs for 597 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 = -389.37370338 -389.37380782 -389.37380782 Force two-norm initial, final = 0.0576204 5.80677e-12 Force max component initial, final = 0.0300926 2.94445e-12 Final line search alpha, max atom move = 1 2.94445e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5657 | 0.5657 | 0.5657 | 0.0 | 88.11 Neigh | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.16 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 2.70 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.10 Other | | 0.05724 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 402098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402098 -389.33892 -389.33892 47.53428 26.461132 38.519309 77.6224 -389.33892 0 402100 -389.33895 -389.33895 -8.7232383 63.819514 24.697576 -114.6868 -389.33895 0 402200 -389.33943 -389.33943 -1.9578404 -1.6404919 -2.7362916 -1.4967378 -389.33943 0 402300 -389.33943 -389.33943 -0.95888739 -0.66350764 -1.2656918 -0.94746275 -389.33943 0 402400 -389.33943 -389.33943 -0.79168913 -1.265301 -0.40968206 -0.70008436 -389.33943 0 402500 -389.33943 -389.33943 -0.93654059 -1.0358886 -0.78960565 -0.98412755 -389.33943 0 402600 -389.33943 -389.33943 0.0083752394 0.052715547 -0.051229822 0.023639993 -389.33943 0 402673 -389.33943 -389.33943 -0.010629672 0.016350952 0.0069498622 -0.055189828 -389.33943 0 Loop time of 0.652591 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 = -389.338917224 -389.339433513 -389.339433513 Force two-norm initial, final = 0.133136 7.1723e-05 Force max component initial, final = 0.0935686 6.65276e-05 Final line search alpha, max atom move = 1 6.65276e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55522 | 0.55522 | 0.55522 | 0.0 | 85.08 Neigh | 0.021667 | 0.021667 | 0.021667 | 0.0 | 3.32 Comm | 0.018395 | 0.018395 | 0.018395 | 0.0 | 2.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.09 Other | | 0.05657 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 402673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402673 -389.28873 -389.28873 98.467862 64.85236 50.390914 180.16031 -389.28873 0 402700 -389.28995 -389.28995 44.025748 62.08717 13.571631 56.418444 -389.28995 0 402800 -389.29004 -389.29004 0.70882615 -0.94866197 1.9525307 1.1226097 -389.29004 0 402900 -389.29004 -389.29004 0.59745242 1.0047622 0.50772338 0.27987172 -389.29004 0 403000 -389.29005 -389.29005 0.55322851 0.83488667 0.68695997 0.13783887 -389.29005 0 403100 -389.29005 -389.29005 -0.015333259 -0.051467307 0.01614387 -0.01067634 -389.29005 0 403200 -389.29005 -389.29005 -0.0068072283 -0.0059165731 -0.0032402787 -0.011264833 -389.29005 0 403263 -389.29005 -389.29005 0.0013562609 0.0013941381 0.001527029 0.0011476155 -389.29005 0 Loop time of 0.662163 on 1 procs for 590 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 = -389.288729826 -389.290046393 -389.290046393 Force two-norm initial, final = 0.263235 5.52734e-06 Force max component initial, final = 0.217194 1.84127e-06 Final line search alpha, max atom move = 1 1.84127e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55702 | 0.55702 | 0.55702 | 0.0 | 84.12 Neigh | 0.029237 | 0.029237 | 0.029237 | 0.0 | 4.42 Comm | 0.018889 | 0.018889 | 0.018889 | 0.0 | 2.85 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.10 Other | | 0.05627 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 403263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403263 -389.22865 -389.22865 147.50972 107.20068 58.596786 276.73169 -389.22865 0 403300 -389.23093 -389.23093 8.4406691 7.1984526 10.228266 7.8952884 -389.23093 0 403400 -389.23108 -389.23108 1.006499 0.65229318 1.040748 1.3264559 -389.23108 0 403500 -389.23108 -389.23108 -0.022078651 -0.020513441 -0.013771332 -0.031951179 -389.23108 0 403600 -389.23108 -389.23108 -0.00017358538 -0.00012404223 -0.00037370135 -2.3012562e-05 -389.23108 0 403700 -389.23108 -389.23108 2.6655239e-07 2.8259127e-07 2.8646586e-07 2.3060004e-07 -389.23108 0 403762 -389.23108 -389.23108 1.1944744e-08 2.6544559e-08 1.4186884e-08 -4.8972096e-09 -389.23108 0 Loop time of 0.567472 on 1 procs for 499 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228646311 -389.231079603 -389.231079603 Force two-norm initial, final = 0.390825 4.72663e-11 Force max component initial, final = 0.333685 3.20193e-11 Final line search alpha, max atom move = 1 3.20193e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46587 | 0.46587 | 0.46587 | 0.0 | 82.10 Neigh | 0.036438 | 0.036438 | 0.036438 | 0.0 | 6.42 Comm | 0.017117 | 0.017117 | 0.017117 | 0.0 | 3.02 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.10 Other | | 0.04738 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 403762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403762 -389.16567 -389.16567 192.6337 154.9184 62.342681 360.64003 -389.16567 0 403800 -389.16911 -389.16911 -8.4137162 -2.8297186 -8.6269004 -13.78453 -389.16911 0 403900 -389.16938 -389.16938 -0.83419689 -0.057104571 -1.6233714 -0.8221147 -389.16938 0 404000 -389.16938 -389.16938 0.085064554 0.18151664 0.0052924654 0.068384559 -389.16938 0 404100 -389.16938 -389.16938 -0.095898522 -0.10833997 -0.091788295 -0.087567299 -389.16938 0 404200 -389.16938 -389.16938 -6.2022965e-07 -4.4926244e-06 -5.2409307e-06 7.8728661e-06 -389.16938 0 404300 -389.16938 -389.16938 1.0405141e-08 1.9103893e-08 1.2018398e-08 9.3132905e-11 -389.16938 0 404400 -389.16938 -389.16938 -5.0251867e-09 -4.5816285e-09 1.6682004e-08 -2.7175935e-08 -389.16938 0 404443 -389.16938 -389.16938 -3.6443557e-10 -5.2531951e-10 -4.3735704e-10 -1.3063016e-10 -389.16938 0 Loop time of 0.759711 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 = -389.165670514 -389.169380753 -389.169380753 Force two-norm initial, final = 0.505905 2.00686e-12 Force max component initial, final = 0.435004 6.33924e-13 Final line search alpha, max atom move = 1 6.33924e-13 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62984 | 0.62984 | 0.62984 | 0.0 | 82.91 Neigh | 0.043334 | 0.043334 | 0.043334 | 0.0 | 5.70 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 2.94 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.06336 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 404443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404443 -389.10715 -389.10715 229.89534 203.78036 61.189384 424.71628 -389.10715 0 404500 -389.11176 -389.11176 18.533649 14.51715 20.458605 20.625193 -389.11176 0 404600 -389.112 -389.112 5.9424307 1.8214736 5.5535036 10.452315 -389.112 0 404700 -389.11201 -389.11201 1.3668875 2.347991 1.7808513 -0.028179736 -389.11201 0 404800 -389.11202 -389.11202 -2.9085372 -8.212987 1.5781639 -2.0907884 -389.11202 0 404900 -389.11202 -389.11202 -0.0025862288 0.028076417 -0.063321903 0.0274868 -389.11202 0 405000 -389.11202 -389.11202 -0.00039562638 0.0031713386 0.008361841 -0.012720059 -389.11202 0 405100 -389.11202 -389.11202 0.00013877345 0.00011855122 8.9134266e-05 0.00020863486 -389.11202 0 405139 -389.11202 -389.11202 -8.1009162e-07 -1.9220745e-06 4.4224986e-06 -4.930699e-06 -389.11202 0 Loop time of 0.787404 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 = -389.107152285 -389.112024752 -389.112024752 Force two-norm initial, final = 0.598647 1.50778e-08 Force max component initial, final = 0.512522 5.94959e-09 Final line search alpha, max atom move = 1 5.94959e-09 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65815 | 0.65815 | 0.65815 | 0.0 | 83.58 Neigh | 0.038984 | 0.038984 | 0.038984 | 0.0 | 4.95 Comm | 0.02265 | 0.02265 | 0.02265 | 0.0 | 2.88 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.06666 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 79 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 : 405139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405139 -389.05934 -389.05934 253.19515 244.41973 55.142167 460.02354 -389.05934 0 405200 -389.06456 -389.06456 -1.3459705 -6.3614155 4.3444176 -2.0209135 -389.06456 0 405300 -389.06486 -389.06486 -0.57272913 0.63777896 2.9115862 -5.2675525 -389.06486 0 405400 -389.06486 -389.06486 -0.57141954 -1.0968853 0.25729865 -0.87467197 -389.06486 0 405500 -389.06486 -389.06486 -2.7803411 -3.1622518 -3.0352418 -2.1435297 -389.06486 0 405600 -389.06486 -389.06486 -0.010687012 -0.042238405 -0.092346873 0.10252424 -389.06486 0 405700 -389.06486 -389.06486 0.020305063 0.033497829 0.026745427 0.00067193445 -389.06486 0 405792 -389.06486 -389.06486 0.0033026281 -0.010062401 -0.0022539314 0.022224216 -389.06486 0 Loop time of 0.712886 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059336725 -389.064858378 -389.064858378 Force two-norm initial, final = 0.655223 5.10671e-05 Force max component initial, final = 0.555443 2.6832e-05 Final line search alpha, max atom move = 1 2.6832e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59868 | 0.59868 | 0.59868 | 0.0 | 83.98 Neigh | 0.032915 | 0.032915 | 0.032915 | 0.0 | 4.62 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 2.93 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.05966 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 69 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 : 405792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405792 -389.02579 -389.02579 256.823 266.57946 45.216196 458.67333 -389.02579 0 405800 -389.0285 -389.0285 141.67344 90.909026 277.55881 56.552487 -389.0285 0 405900 -389.03096 -389.03096 -11.875892 -28.842281 1.2813563 -8.0667498 -389.03096 0 406000 -389.03108 -389.03108 -0.59547815 -0.5624438 -0.3982611 -0.82572953 -389.03108 0 406100 -389.03108 -389.03108 -0.29189519 -0.63049377 0.26337381 -0.50856561 -389.03108 0 406200 -389.03108 -389.03108 0.55838755 1.2649559 -0.15739344 0.56760021 -389.03108 0 406300 -389.03108 -389.03108 0.11542211 -0.15796211 0.31090991 0.19331853 -389.03108 0 406400 -389.03108 -389.03108 0.029921103 0.030305318 -0.0048847768 0.064342768 -389.03108 0 406500 -389.03108 -389.03108 0.012590103 0.035867318 -0.027766463 0.029669455 -389.03108 0 406600 -389.03108 -389.03108 -0.0001186115 -0.00018874289 -0.00047928917 0.00031219755 -389.03108 0 406700 -389.03108 -389.03108 -8.6175271e-07 1.8337515e-06 5.6442456e-07 -4.9834342e-06 -389.03108 0 406707 -389.03108 -389.03108 -1.6130243e-05 -2.331292e-05 -1.1169981e-05 -1.3907829e-05 -389.03108 0 Loop time of 1.0678 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 = -389.025786958 -389.031077976 -389.031077976 Force two-norm initial, final = 0.662143 3.58979e-08 Force max component initial, final = 0.554174 2.8181e-08 Final line search alpha, max atom move = 1 2.8181e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89113 | 0.89113 | 0.89113 | 0.0 | 83.45 Neigh | 0.051462 | 0.051462 | 0.051462 | 0.0 | 4.82 Comm | 0.031155 | 0.031155 | 0.031155 | 0.0 | 2.92 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.09 Other | | 0.09284 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 105 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 : 406707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406707 -389.00641 -389.00641 237.64911 262.24169 33.21313 417.4925 -389.00641 0 406800 -389.01046 -389.01046 -1.480429 -6.0896796 3.5347349 -1.8863424 -389.01046 0 406900 -389.01056 -389.01056 -0.097536966 0.23500429 -0.37598323 -0.15163195 -389.01056 0 407000 -389.01056 -389.01056 0.75192087 0.70012483 0.65529712 0.90034067 -389.01056 0 407100 -389.01056 -389.01056 -0.0010389476 -0.0027010845 -0.0007074501 0.0002916919 -389.01056 0 407200 -389.01056 -389.01056 2.3000908e-05 -6.7513951e-05 0.00018913165 -5.2614979e-05 -389.01056 0 407300 -389.01056 -389.01056 2.6610451e-09 -6.983298e-07 -7.2025755e-08 7.7833869e-07 -389.01056 0 407308 -389.01056 -389.01056 2.5507952e-08 5.2690267e-08 3.5516881e-08 -1.1683293e-08 -389.01056 0 Loop time of 0.68638 on 1 procs for 601 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 = -389.006411931 -389.010561252 -389.010561252 Force two-norm initial, final = 0.611748 4.10788e-10 Force max component initial, final = 0.504762 9.83361e-11 Final line search alpha, max atom move = 1 9.83361e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56852 | 0.56852 | 0.56852 | 0.0 | 82.83 Neigh | 0.038725 | 0.038725 | 0.038725 | 0.0 | 5.64 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.95 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.0581 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 78 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 : 407308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407308 -388.99799 -388.99799 196.50218 228.36651 20.800319 340.33971 -388.99799 0 407400 -389.00044 -389.00044 7.4470882 -4.9044252 -7.0643027 34.309992 -389.00044 0 407500 -389.00054 -389.00054 1.0717426 1.1531722 0.73875693 1.3232988 -389.00054 0 407600 -389.00054 -389.00054 -0.013535188 -0.13165452 0.0028752579 0.088173704 -389.00054 0 407700 -389.00054 -389.00054 0.0071204904 -0.2666104 0.14101021 0.14696166 -389.00054 0 407800 -389.00054 -389.00054 0.0051884649 0.0033886372 -0.0044221802 0.016598938 -389.00054 0 407900 -389.00054 -389.00054 0.00012705225 0.00013440502 0.00013373776 0.00011301398 -389.00054 0 408000 -389.00054 -389.00054 1.1885387e-07 -4.120843e-08 1.0093904e-07 2.9683098e-07 -389.00054 0 408100 -389.00054 -389.00054 9.1595562e-09 7.6672083e-09 1.7435259e-08 2.3762012e-09 -389.00054 0 408157 -389.00054 -389.00054 -2.8505211e-09 -8.2888909e-09 -2.9808312e-09 2.718159e-09 -389.00054 0 Loop time of 0.964942 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997994288 -389.000541873 -389.000541873 Force two-norm initial, final = 0.506224 1.23914e-11 Force max component initial, final = 0.411738 1.00309e-11 Final line search alpha, max atom move = 1 1.00309e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80255 | 0.80255 | 0.80255 | 0.0 | 83.17 Neigh | 0.051591 | 0.051591 | 0.051591 | 0.0 | 5.35 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 2.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.10 Other | | 0.08145 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 98 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 : 408157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408157 -388.99617 -388.99617 139.88692 169.99065 9.3678127 240.3023 -388.99617 0 408200 -388.99721 -388.99721 0.64341222 7.9267238 29.341844 -35.338331 -388.99721 0 408300 -388.9973 -388.9973 0.44858559 0.45804188 0.61311651 0.27459838 -388.9973 0 408400 -388.9973 -388.9973 0.31285784 -0.067443245 0.68258978 0.32342697 -388.9973 0 408500 -388.9973 -388.9973 0.61795605 1.0551862 0.14666978 0.6520122 -388.9973 0 408600 -388.9973 -388.9973 0.014543635 0.038851689 0.0074496189 -0.0026704033 -388.9973 0 408700 -388.9973 -388.9973 1.8170046e-05 -2.3453986e-05 5.5622338e-05 2.2341787e-05 -388.9973 0 408800 -388.9973 -388.9973 2.2468537e-06 -1.6263706e-06 7.1092564e-06 1.2576754e-06 -388.9973 0 408900 -388.9973 -388.9973 -5.4214138e-09 -7.1950564e-09 4.6700972e-08 -5.5770157e-08 -388.9973 0 409000 -388.9973 -388.9973 1.4806552e-08 1.0588569e-08 2.1018283e-08 1.2812805e-08 -388.9973 0 409074 -388.9973 -388.9973 1.2120488e-09 2.0945057e-09 6.4291198e-10 8.9872873e-10 -388.9973 0 Loop time of 1.00054 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996173814 -388.997301369 -388.997301369 Force two-norm initial, final = 0.361968 3.15623e-12 Force max component initial, final = 0.290859 2.53566e-12 Final line search alpha, max atom move = 1 2.53566e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8598 | 0.8598 | 0.8598 | 0.0 | 85.93 Neigh | 0.024318 | 0.024318 | 0.024318 | 0.0 | 2.43 Comm | 0.028347 | 0.028347 | 0.028347 | 0.0 | 2.83 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.08694 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 50 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 : 409074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409074 -388.99755 -388.99755 75.754574 96.211565 -0.647013 131.69917 -388.99755 0 409100 -388.99774 -388.99774 -27.258174 -47.184153 -5.3185253 -29.271843 -388.99774 0 409200 -388.9978 -388.9978 0.48641116 0.37683506 0.85265942 0.22973899 -388.9978 0 409300 -388.9978 -388.9978 -0.20270032 0.088345738 -0.26073047 -0.43571623 -388.9978 0 409400 -388.9978 -388.9978 -0.22630783 -0.23189244 -0.30968697 -0.13734408 -388.9978 0 409500 -388.9978 -388.9978 -0.024870062 -0.17278787 0.12012591 -0.021948225 -388.9978 0 409600 -388.9978 -388.9978 -0.026355855 -0.027785676 -0.019762596 -0.031519294 -388.9978 0 409700 -388.9978 -388.9978 -0.0022777079 -0.012964818 0.0089745824 -0.0028428883 -388.9978 0 409800 -388.9978 -388.9978 3.5506863e-05 -0.00034488916 0.00044952593 1.8838165e-06 -388.9978 0 409900 -388.9978 -388.9978 -3.2659997e-08 -2.95519e-08 1.0740756e-08 -7.9168847e-08 -388.9978 0 410000 -388.9978 -388.9978 -1.469137e-08 -1.4437182e-08 -1.8703597e-08 -1.0933331e-08 -388.9978 0 410037 -388.9978 -388.9978 9.0822888e-10 6.0249881e-10 1.1586011e-09 9.6358675e-10 -388.9978 0 Loop time of 1.07968 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 = -388.997546465 -388.997802537 -388.997802537 Force two-norm initial, final = 0.199304 2.92846e-12 Force max component initial, final = 0.15946 1.40318e-12 Final line search alpha, max atom move = 1 1.40318e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90805 | 0.90805 | 0.90805 | 0.0 | 84.10 Neigh | 0.046335 | 0.046335 | 0.046335 | 0.0 | 4.29 Comm | 0.031321 | 0.031321 | 0.031321 | 0.0 | 2.90 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.09 Other | | 0.09275 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 96 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 : 410037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410037 -389.00041 -389.00041 8.0196344 13.923613 -9.6771309 19.812422 -389.00041 0 410100 -389.00042 -389.00042 -0.005981013 -0.048696068 0.023615593 0.0071374353 -389.00042 0 410200 -389.00042 -389.00042 -0.00035966746 -0.0012160123 -0.0013099848 0.0014469947 -389.00042 0 410300 -389.00042 -389.00042 -3.3736041e-05 -5.7121593e-05 -3.5839348e-05 -8.247182e-06 -389.00042 0 410400 -389.00042 -389.00042 -4.8991655e-09 -4.1691162e-09 -6.0137738e-09 -4.5146067e-09 -389.00042 0 410429 -389.00042 -389.00042 2.2669794e-08 3.73048e-08 -4.5742735e-08 7.6447317e-08 -389.00042 0 Loop time of 0.420932 on 1 procs for 392 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 = -389.000410432 -389.000421107 -389.000421107 Force two-norm initial, final = 0.0334403 1.25668e-10 Force max component initial, final = 0.0239927 9.25763e-11 Final line search alpha, max atom move = 1 9.25763e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37032 | 0.37032 | 0.37032 | 0.0 | 87.98 Neigh | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.19 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 2.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.11 Other | | 0.03788 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 410429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410429 -389.00473 -389.00473 -59.698502 -69.495831 -17.635217 -91.964457 -389.00473 0 410500 -389.0051 -389.0051 -4.448945 -14.255949 -2.5174785 3.4265923 -389.0051 0 410600 -389.00511 -389.00511 -0.67381667 0.024354674 -0.71463179 -1.3311729 -389.00511 0 410700 -389.00511 -389.00511 -0.78012565 -0.45567086 -0.68812512 -1.196581 -389.00511 0 410800 -389.00511 -389.00511 -0.050475594 -1.3526906 -0.089415115 1.290679 -389.00511 0 410900 -389.00511 -389.00511 -0.0065366337 0.005762749 -0.010140044 -0.015232605 -389.00511 0 411000 -389.00511 -389.00511 -0.0064529154 -0.014364739 -0.015215697 0.01022169 -389.00511 0 411048 -389.00511 -389.00511 -0.00022004105 -0.00053766266 -0.00042531304 0.00030285255 -389.00511 0 Loop time of 0.688265 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 = -389.004732964 -389.005108576 -389.005108576 Force two-norm initial, final = 0.148048 2.8137e-06 Force max component initial, final = 0.111369 8.05051e-07 Final line search alpha, max atom move = 1 8.05051e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58649 | 0.58649 | 0.58649 | 0.0 | 85.21 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 2.98 Comm | 0.019828 | 0.019828 | 0.019828 | 0.0 | 2.88 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.0606 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 411048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411048 -389.01209 -389.01209 -122.77124 -145.16052 -24.674322 -198.47887 -389.01209 0 411100 -389.01333 -389.01333 -7.283142 -7.2129833 -6.8088574 -7.8275854 -389.01333 0 411200 -389.01338 -389.01338 0.73394292 -0.47167986 1.3643682 1.3091404 -389.01338 0 411300 -389.01338 -389.01338 1.5129386 1.1012038 3.6944717 -0.25685964 -389.01338 0 411400 -389.01338 -389.01338 0.043216715 0.23108658 0.2321615 -0.33359794 -389.01338 0 411500 -389.01338 -389.01338 -0.050367384 -0.065570847 -0.04138694 -0.044144366 -389.01338 0 411600 -389.01338 -389.01338 -0.033139443 -0.023354841 -0.042636879 -0.033426607 -389.01338 0 411700 -389.01338 -389.01338 -0.00045479079 -0.00050798027 -0.00053028228 -0.00032610983 -389.01338 0 411789 -389.01338 -389.01338 2.8761019e-08 3.9025229e-07 5.0414675e-07 -8.0811599e-07 -389.01338 0 Loop time of 0.81641 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 = energy tolerance Energy initial, next-to-last, final = -389.012092722 -389.013377028 -389.013377028 Force two-norm initial, final = 0.309121 1.07913e-08 Force max component initial, final = 0.240318 2.38264e-09 Final line search alpha, max atom move = 1 2.38264e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69033 | 0.69033 | 0.69033 | 0.0 | 84.56 Neigh | 0.031019 | 0.031019 | 0.031019 | 0.0 | 3.80 Comm | 0.023399 | 0.023399 | 0.023399 | 0.0 | 2.87 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.11 Other | | 0.07062 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 411789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411789 -389.02538 -389.02538 -178.89828 -207.55851 -32.060024 -297.07631 -389.02538 0 411800 -389.02721 -389.02721 8.3862249 30.699315 -18.114027 12.573386 -389.02721 0 411900 -389.02798 -389.02798 -0.096262166 -10.332564 0.85982786 9.1839495 -389.02798 0 412000 -389.02799 -389.02799 -1.3017002 -2.3803637 -1.3736263 -0.15111054 -389.02799 0 412100 -389.02799 -389.02799 -0.37648141 -0.28910056 -0.35135185 -0.48899183 -389.02799 0 412200 -389.02799 -389.02799 0.15035111 0.17754081 0.020010872 0.25350166 -389.02799 0 412300 -389.02799 -389.02799 -0.080050115 -0.16127267 0.10177908 -0.18065675 -389.02799 0 412400 -389.02799 -389.02799 0.033111207 0.064113323 -0.017589454 0.052809752 -389.02799 0 412500 -389.02799 -389.02799 0.0015620939 -0.045043543 -0.023234727 0.072964552 -389.02799 0 412600 -389.02799 -389.02799 4.4538901e-05 -0.0027510342 0.0020053815 0.00087926936 -389.02799 0 412700 -389.02799 -389.02799 2.2543566e-07 1.2484655e-06 -2.4741586e-06 1.9020001e-06 -389.02799 0 412800 -389.02799 -389.02799 1.2510764e-07 1.3407995e-07 7.4785676e-08 1.664573e-07 -389.02799 0 412865 -389.02799 -389.02799 -3.3772473e-09 -1.9620235e-08 1.5155714e-08 -5.6672213e-09 -389.02799 0 Loop time of 1.21451 on 1 procs for 1076 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 = -389.025378678 -389.027986009 -389.027986009 Force two-norm initial, final = 0.453629 3.1998e-11 Force max component initial, final = 0.359588 2.37419e-11 Final line search alpha, max atom move = 1 2.37419e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 85.27 Neigh | 0.032784 | 0.032784 | 0.032784 | 0.0 | 2.70 Comm | 0.03527 | 0.03527 | 0.03527 | 0.0 | 2.90 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.10 Other | | 0.1093 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 412865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412865 -389.04808 -389.04808 -225.5484 -251.6215 -40.657061 -384.36663 -389.04808 0 412900 -389.05167 -389.05167 48.430792 30.122492 70.496489 44.673395 -389.05167 0 413000 -389.05216 -389.05216 -0.97221411 -1.2905141 -0.14144568 -1.4846826 -389.05216 0 413100 -389.05217 -389.05217 -0.60807328 -1.1554964 -1.0272796 0.3585561 -389.05217 0 413200 -389.05217 -389.05217 -0.34492149 -0.19591043 -0.12291096 -0.71594308 -389.05217 0 413300 -389.05217 -389.05217 -0.0117416 -0.21137718 -0.18635801 0.36251038 -389.05217 0 413400 -389.05217 -389.05217 0.032266701 -0.0060353507 0.034120803 0.068714651 -389.05217 0 413500 -389.05217 -389.05217 0.0032355581 0.0023050644 -0.012202957 0.019604567 -389.05217 0 413600 -389.05217 -389.05217 -0.000169198 -0.00060551099 0.0058083294 -0.0057104124 -389.05217 0 413700 -389.05217 -389.05217 -6.796363e-05 0.0019982755 -0.0015358932 -0.00066627315 -389.05217 0 413800 -389.05217 -389.05217 -1.1291675e-07 1.0271037e-07 4.2439822e-07 -8.6585885e-07 -389.05217 0 413900 -389.05217 -389.05217 -1.7291064e-07 -1.9660503e-07 -6.8218361e-08 -2.5390853e-07 -389.05217 0 414000 -389.05217 -389.05217 1.3158066e-08 1.3560105e-08 1.2195387e-08 1.3718706e-08 -389.05217 0 414031 -389.05217 -389.05217 -4.6438544e-09 -9.4215798e-09 -9.0079255e-09 4.4979422e-09 -389.05217 0 Loop time of 1.27337 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.04808461 -389.052171183 -389.052171183 Force two-norm initial, final = 0.574513 2.43873e-11 Force max component initial, final = 0.465036 1.13947e-11 Final line search alpha, max atom move = 1 1.13947e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0908 | 1.0908 | 1.0908 | 0.0 | 85.67 Neigh | 0.032512 | 0.032512 | 0.032512 | 0.0 | 2.55 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 2.83 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.09 Other | | 0.1125 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 414031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414031 -389.08312 -389.08312 -258.92664 -272.25215 -50.395665 -454.13212 -389.08312 0 414100 -389.08823 -389.08823 83.930392 132.52263 85.613254 33.655292 -389.08823 0 414200 -389.08841 -389.08841 0.74731502 0.18642384 0.18762234 1.8678989 -389.08841 0 414300 -389.08842 -389.08842 1.8213892 1.8119867 4.563608 -0.91142711 -389.08842 0 414400 -389.08842 -389.08842 0.2365619 0.021886079 0.36254198 0.32525763 -389.08842 0 414500 -389.08842 -389.08842 0.0068601372 0.020605745 -0.0019327297 0.0019073967 -389.08842 0 414600 -389.08842 -389.08842 -0.0012148088 0.00040806945 -0.0030289377 -0.0010235582 -389.08842 0 414700 -389.08842 -389.08842 -3.5965514e-06 0.00012230921 -8.8159465e-05 -4.4939401e-05 -389.08842 0 414800 -389.08842 -389.08842 -3.8684992e-07 -1.2774281e-06 2.1412283e-07 -9.7244509e-08 -389.08842 0 414844 -389.08842 -389.08842 -7.2964875e-09 -5.1943747e-09 -8.9876637e-09 -7.7074239e-09 -389.08842 0 Loop time of 0.911677 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 = -389.083119386 -389.088419849 -389.088419849 Force two-norm initial, final = 0.66242 2.67131e-11 Force max component initial, final = 0.549133 1.08588e-11 Final line search alpha, max atom move = 1 1.08588e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76278 | 0.76278 | 0.76278 | 0.0 | 83.67 Neigh | 0.042488 | 0.042488 | 0.042488 | 0.0 | 4.66 Comm | 0.026508 | 0.026508 | 0.026508 | 0.0 | 2.91 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.10 Other | | 0.07882 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 88 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 : 414844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414844 -389.13126 -389.13126 -274.07306 -266.29323 -59.023799 -496.90216 -389.13126 0 414900 -389.13666 -389.13666 -10.865065 4.4179214 -10.469788 -26.543328 -389.13666 0 415000 -389.13705 -389.13705 -0.58789047 -0.71244333 -0.63226249 -0.4189656 -389.13705 0 415100 -389.13705 -389.13705 -0.14883716 -0.15572322 -0.1481211 -0.14266716 -389.13705 0 415200 -389.13705 -389.13705 -0.052412137 -0.050370624 -0.017816316 -0.089049472 -389.13705 0 415224 -389.13705 -389.13705 -0.014702885 -0.014343735 -0.015156902 -0.01460802 -389.13705 0 Loop time of 0.432933 on 1 procs for 380 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 = -389.131264566 -389.137053676 -389.137053676 Force two-norm initial, final = 0.705995 3.98919e-05 Force max component initial, final = 0.60047 1.8301e-05 Final line search alpha, max atom move = 1 1.8301e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34856 | 0.34856 | 0.34856 | 0.0 | 80.51 Neigh | 0.035276 | 0.035276 | 0.035276 | 0.0 | 8.15 Comm | 0.013246 | 0.013246 | 0.013246 | 0.0 | 3.06 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.10 Other | | 0.03537 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 415224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415224 -389.18996 -389.18996 -268.7117 -236.51378 -63.669401 -505.95193 -389.18996 0 415300 -389.19509 -389.19509 -0.78095654 -3.4893883 1.2664304 -0.1199117 -389.19509 0 415400 -389.19535 -389.19535 2.2293199 1.0210366 1.5549674 4.1119555 -389.19535 0 415500 -389.19535 -389.19535 1.5461788 2.3577449 -0.62946755 2.9102592 -389.19535 0 415600 -389.19535 -389.19535 0.42573994 0.32569853 0.61927255 0.33224873 -389.19535 0 415700 -389.19535 -389.19535 0.04799152 0.079210218 -0.029874134 0.094638476 -389.19535 0 415800 -389.19535 -389.19535 0.01030208 0.0033039357 0.011783411 0.015818894 -389.19535 0 415900 -389.19535 -389.19535 0.0015864163 0.0012161964 0.0020677539 0.0014752986 -389.19535 0 416000 -389.19535 -389.19535 1.8641722e-05 1.476285e-05 1.6668425e-05 2.4493891e-05 -389.19535 0 416100 -389.19535 -389.19535 -2.4459709e-10 3.7554886e-10 1.7915333e-09 -2.9008734e-09 -389.19535 0 416116 -389.19535 -389.19535 -5.0068486e-10 -1.7678517e-09 9.6095975e-11 1.6970119e-10 -389.19535 0 Loop time of 0.997816 on 1 procs for 892 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 = -389.189958641 -389.195353262 -389.195353262 Force two-norm initial, final = 0.700078 5.31577e-12 Force max component initial, final = 0.611014 2.13383e-12 Final line search alpha, max atom move = 1 2.13383e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84055 | 0.84055 | 0.84055 | 0.0 | 84.24 Neigh | 0.040112 | 0.040112 | 0.040112 | 0.0 | 4.02 Comm | 0.029041 | 0.029041 | 0.029041 | 0.0 | 2.91 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.04 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.10 Other | | 0.08675 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 416116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416116 -389.25355 -389.25355 -246.20665 -192.67357 -63.247584 -482.6988 -389.25355 0 416200 -389.25787 -389.25787 20.497042 21.778372 19.52215 20.190605 -389.25787 0 416300 -389.25791 -389.25791 1.0152664 1.2616939 0.83280756 0.95129773 -389.25791 0 416400 -389.25791 -389.25791 1.165783 1.2927245 1.4764212 0.72820336 -389.25791 0 416500 -389.25791 -389.25791 -1.1154614 -1.2337434 -1.5805804 -0.53206043 -389.25791 0 416600 -389.25791 -389.25791 0.0047827327 0.03308245 -0.00038063856 -0.018353613 -389.25791 0 416700 -389.25791 -389.25791 -0.00013363343 -0.0042747549 0.0035799366 0.00029391798 -389.25791 0 416800 -389.25791 -389.25791 -8.0603529e-06 -1.443096e-06 -1.0240567e-05 -1.2497396e-05 -389.25791 0 416900 -389.25791 -389.25791 9.7129068e-10 2.0495198e-09 -3.3467395e-09 4.2110917e-09 -389.25791 0 416920 -389.25791 -389.25791 -1.0222129e-09 -3.7498478e-09 -1.8007428e-09 2.4839518e-09 -389.25791 0 Loop time of 0.869784 on 1 procs for 804 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 = -389.253554587 -389.257914709 -389.257914709 Force two-norm initial, final = 0.651549 1.20181e-11 Force max component initial, final = 0.582587 4.52352e-12 Final line search alpha, max atom move = 1 4.52352e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72317 | 0.72317 | 0.72317 | 0.0 | 83.14 Neigh | 0.046196 | 0.046196 | 0.046196 | 0.0 | 5.31 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 2.95 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.09 Other | | 0.07383 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 94 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 : 416920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416920 -389.3148 -389.3148 -211.64808 -145.07918 -57.396709 -432.46835 -389.3148 0 417000 -389.31782 -389.31782 5.2723784 5.7239873 10.412653 -0.3195048 -389.31782 0 417100 -389.31787 -389.31787 0.43652784 1.8569115 -0.24902186 -0.29830617 -389.31787 0 417200 -389.31787 -389.31787 0.31177923 -0.25685915 0.82519133 0.36700553 -389.31787 0 417300 -389.31787 -389.31787 -0.79322327 -0.86238826 -0.88133338 -0.63594817 -389.31787 0 417400 -389.31787 -389.31787 0.49210926 0.65178016 0.37312104 0.45142658 -389.31787 0 417500 -389.31787 -389.31787 0.052068272 0.032038225 0.072578861 0.051587729 -389.31787 0 417600 -389.31787 -389.31787 0.036278106 0.072135602 0.020408296 0.016290419 -389.31787 0 417700 -389.31787 -389.31787 0.0087316407 0.0053178135 0.013686665 0.0071904436 -389.31787 0 417787 -389.31787 -389.31787 -5.5867272e-06 -1.0675446e-06 -7.8684162e-06 -7.8242208e-06 -389.31787 0 Loop time of 0.957637 on 1 procs for 867 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 = -389.314803352 -389.317874923 -389.317874923 Force two-norm initial, final = 0.570946 3.50735e-08 Force max component initial, final = 0.521698 9.48722e-09 Final line search alpha, max atom move = 1 9.48722e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79033 | 0.79033 | 0.79033 | 0.0 | 82.53 Neigh | 0.055576 | 0.055576 | 0.055576 | 0.0 | 5.80 Comm | 0.028809 | 0.028809 | 0.028809 | 0.0 | 3.01 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.09 Other | | 0.08187 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417787 -389.36654 -389.36654 -169.68336 -100.63481 -46.419022 -361.99626 -389.36654 0 417800 -389.3679 -389.3679 -64.853004 -189.18159 13.528133 -18.905559 -389.3679 0 417900 -389.36838 -389.36838 -6.4220257 -12.012885 0.38360283 -7.6367946 -389.36838 0 418000 -389.36839 -389.36839 0.21502043 0.2141614 0.2575356 0.17336428 -389.36839 0 418100 -389.36839 -389.36839 0.00011557905 -0.0039302735 0.0038099461 0.00046706465 -389.36839 0 418200 -389.36839 -389.36839 9.2858965e-06 -2.5161994e-06 -1.2134202e-05 4.2508091e-05 -389.36839 0 418300 -389.36839 -389.36839 1.8286695e-07 2.7362678e-07 -4.9737862e-07 7.723527e-07 -389.36839 0 418360 -389.36839 -389.36839 6.3160994e-09 4.203048e-09 -3.7484084e-09 1.8493659e-08 -389.36839 0 Loop time of 0.629528 on 1 procs for 573 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 = -389.366537476 -389.368385265 -389.368385265 Force two-norm initial, final = 0.468287 2.52052e-11 Force max component initial, final = 0.436508 2.23035e-11 Final line search alpha, max atom move = 1 2.23035e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53262 | 0.53262 | 0.53262 | 0.0 | 84.61 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 3.58 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 2.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.10 Other | | 0.05525 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 418360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418360 -389.40294 -389.40294 -125.52312 -66.304208 -31.897583 -278.36758 -389.40294 0 418400 -389.40374 -389.40374 5.6461921 -1.0272389 8.2189326 9.7468827 -389.40374 0 418500 -389.40383 -389.40383 -0.30526653 3.1794185 -2.3737722 -1.7214459 -389.40383 0 418600 -389.40383 -389.40383 0.012620483 0.010920016 0.032124775 -0.0051833433 -389.40383 0 418700 -389.40383 -389.40383 5.4965702e-05 0.00020343817 -1.1762048e-05 -2.6779017e-05 -389.40383 0 418800 -389.40383 -389.40383 4.966276e-07 5.6521602e-07 9.1861586e-07 6.0509137e-09 -389.40383 0 418900 -389.40383 -389.40383 -2.2445253e-09 -1.3237389e-08 3.5106214e-09 2.993192e-09 -389.40383 0 418947 -389.40383 -389.40383 -7.3627292e-09 -1.0013766e-08 -9.9088544e-09 -2.1655669e-09 -389.40383 0 Loop time of 0.65631 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 = -389.402943617 -389.403833357 -389.403833357 Force two-norm initial, final = 0.35378 1.75946e-11 Force max component initial, final = 0.335561 1.20677e-11 Final line search alpha, max atom move = 1 1.20677e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5395 | 0.5395 | 0.5395 | 0.0 | 82.20 Neigh | 0.039961 | 0.039961 | 0.039961 | 0.0 | 6.09 Comm | 0.020176 | 0.020176 | 0.020176 | 0.0 | 3.07 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.09 Other | | 0.05594 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 418947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418947 -389.42026 -389.42026 -80.190843 -41.367311 -15.955926 -183.24929 -389.42026 0 419000 -389.42051 -389.42051 1.3674799 2.3997213 5.8374356 -4.1347171 -389.42051 0 419100 -389.42053 -389.42053 -0.80383613 -0.86903837 -2.4486963 0.90622632 -389.42053 0 419200 -389.42053 -389.42053 -0.23518665 -0.079586046 -0.35992312 -0.26605077 -389.42053 0 419300 -389.42053 -389.42053 0.29277798 0.23077552 0.20926042 0.43829799 -389.42053 0 419400 -389.42053 -389.42053 0.00076796448 -0.00070990438 0.0010562298 0.001957568 -389.42053 0 419500 -389.42053 -389.42053 -0.00010976409 -0.00013195966 -0.0001030173 -9.4315314e-05 -389.42053 0 419600 -389.42053 -389.42053 -1.1355381e-07 -2.5598569e-06 7.8208316e-06 -5.6016361e-06 -389.42053 0 419700 -389.42053 -389.42053 -6.0525186e-09 3.1229348e-09 -1.4526259e-08 -6.7542318e-09 -389.42053 0 419800 -389.42053 -389.42053 -2.0083622e-09 -2.8702778e-09 -2.5192234e-09 -6.3558531e-10 -389.42053 0 419900 -389.42053 -389.42053 5.6521787e-09 4.8292413e-09 8.9596883e-09 3.1676065e-09 -389.42053 0 419977 -389.42053 -389.42053 1.0265235e-09 3.9856813e-09 -1.9798616e-10 -7.0812451e-10 -389.42053 0 Loop time of 1.17165 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 = -389.420255109 -389.420529515 -389.420529515 Force two-norm initial, final = 0.229385 5.36523e-12 Force max component initial, final = 0.220852 4.80268e-12 Final line search alpha, max atom move = 1 4.80268e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 85.71 Neigh | 0.027154 | 0.027154 | 0.027154 | 0.0 | 2.32 Comm | 0.033264 | 0.033264 | 0.033264 | 0.0 | 2.84 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.10 Other | | 0.1057 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 419977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419977 -389.41685 -389.41685 -32.327902 -17.035135 -0.35945744 -79.589115 -389.41685 0 420000 -389.41688 -389.41688 2.9510463 -1.3993004 7.0081819 3.2442574 -389.41688 0 420100 -389.41689 -389.41689 0.01759317 0.014956796 0.025194263 0.01262845 -389.41689 0 420200 -389.41689 -389.41689 -0.0057161333 -0.0064426912 -0.0051790003 -0.0055267084 -389.41689 0 420300 -389.41689 -389.41689 -9.9269538e-06 -6.8487687e-05 1.8969902e-05 1.9736923e-05 -389.41689 0 420400 -389.41689 -389.41689 2.8311009e-09 2.3332944e-09 2.8787997e-09 3.2812086e-09 -389.41689 0 420461 -389.41689 -389.41689 -3.1224888e-09 -5.3270058e-10 -3.6464358e-09 -5.1883301e-09 -389.41689 0 Loop time of 0.517963 on 1 procs for 484 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 = -389.4168512 -389.416890385 -389.416890385 Force two-norm initial, final = 0.0994635 1.42863e-11 Force max component initial, final = 0.0959079 6.25242e-12 Final line search alpha, max atom move = 1 6.25242e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44722 | 0.44722 | 0.44722 | 0.0 | 86.34 Neigh | 0.0098157 | 0.0098157 | 0.0098157 | 0.0 | 1.90 Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 2.83 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04566 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 420461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420461 -389.39344 -389.39344 16.56208 10.542882 13.386943 25.756416 -389.39344 0 420500 -389.39362 -389.39362 1.4287989 1.4246185 1.4552644 1.4065138 -389.39362 0 420600 -389.39363 -389.39363 -1.0128259 -1.6174631 -0.87401991 -0.5469946 -389.39363 0 420700 -389.39363 -389.39363 -0.34824458 -0.44229132 -0.23898184 -0.36346059 -389.39363 0 420800 -389.39363 -389.39363 -0.13008998 -0.037158907 -0.086256881 -0.26685414 -389.39363 0 420900 -389.39363 -389.39363 0.020092494 0.018055004 0.021572251 0.020650228 -389.39363 0 421000 -389.39363 -389.39363 0.00014813058 0.00018470254 0.00012192905 0.00013776015 -389.39363 0 421100 -389.39363 -389.39363 6.9761183e-06 5.6719193e-06 9.5528435e-06 5.7035921e-06 -389.39363 0 421200 -389.39363 -389.39363 4.1882529e-08 3.53074e-08 5.3781771e-08 3.6558418e-08 -389.39363 0 421300 -389.39363 -389.39363 -7.3373211e-09 -1.0530029e-08 -1.3884854e-08 2.4029192e-09 -389.39363 0 421344 -389.39363 -389.39363 4.9461385e-09 4.7329059e-09 4.58384e-09 5.5216695e-09 -389.39363 0 Loop time of 0.966725 on 1 procs for 883 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 = -389.393440691 -389.393625374 -389.393625374 Force two-norm initial, final = 0.0617867 1.09923e-11 Force max component initial, final = 0.031036 6.65352e-12 Final line search alpha, max atom move = 1 6.65352e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8369 | 0.8369 | 0.8369 | 0.0 | 86.57 Neigh | 0.01371 | 0.01371 | 0.01371 | 0.0 | 1.42 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.78 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.10 Other | | 0.08805 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 421344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421344 -389.35309 -389.35309 63.968073 41.223597 24.142828 126.5378 -389.35309 0 421400 -389.35373 -389.35373 -8.1610136 -4.7425356 -4.9298058 -14.810699 -389.35373 0 421500 -389.35375 -389.35375 -0.20827458 0.10313963 -0.79273427 0.064770903 -389.35375 0 421600 -389.35375 -389.35375 0.0051135957 -0.018847441 0.0054350703 0.028753158 -389.35375 0 421700 -389.35375 -389.35375 0.00090856772 0.0040381601 0.001584702 -0.0028971589 -389.35375 0 421800 -389.35375 -389.35375 -0.00057829095 -0.00082498671 -0.00092433243 1.4446294e-05 -389.35375 0 421900 -389.35375 -389.35375 1.4976695e-06 1.9969478e-06 1.0649751e-06 1.4310855e-06 -389.35375 0 421927 -389.35375 -389.35375 3.6530492e-07 3.8561171e-07 4.0596173e-07 3.0434133e-07 -389.35375 0 Loop time of 0.625891 on 1 procs for 583 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 = -389.353090095 -389.353748754 -389.353748754 Force two-norm initial, final = 0.182409 8.10861e-10 Force max component initial, final = 0.152482 4.89265e-10 Final line search alpha, max atom move = 1 4.89265e-10 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53133 | 0.53133 | 0.53133 | 0.0 | 84.89 Neigh | 0.021058 | 0.021058 | 0.021058 | 0.0 | 3.36 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 2.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.05467 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 421927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421927 -389.30074 -389.30074 111.14385 80.181527 32.182162 221.06787 -389.30074 0 422000 -389.3021 -389.3021 -0.85220843 -0.35332174 -1.3397291 -0.86357441 -389.3021 0 422100 -389.30212 -389.30212 -0.14264016 -1.1352241 0.34588331 0.3614203 -389.30212 0 422200 -389.30212 -389.30212 0.12500288 0.17506266 0.12029809 0.079647872 -389.30212 0 422300 -389.30212 -389.30212 0.02860217 0.0089081753 0.03035647 0.046541866 -389.30212 0 422400 -389.30212 -389.30212 0.0001236437 0.00011644445 0.00012199647 0.00013249018 -389.30212 0 422500 -389.30212 -389.30212 9.5057856e-08 3.6317772e-07 -4.5549843e-07 3.7749427e-07 -389.30212 0 422552 -389.30212 -389.30212 6.9882548e-09 6.0557476e-09 6.1144304e-09 8.7945863e-09 -389.30212 0 Loop time of 0.691843 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 = -389.300740353 -389.302124287 -389.302124287 Force two-norm initial, final = 0.306255 1.91099e-11 Force max component initial, final = 0.266428 1.05983e-11 Final line search alpha, max atom move = 1 1.05983e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58279 | 0.58279 | 0.58279 | 0.0 | 84.24 Neigh | 0.028797 | 0.028797 | 0.028797 | 0.0 | 4.16 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 2.92 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.10 Other | | 0.05923 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 422552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422552 -389.25673 -389.25673 165.08762 63.5148 96.75974 334.98833 -389.25673 0 422600 -389.25825 -389.25825 -10.964974 -11.621263 3.1423661 -24.416025 -389.25825 0 422700 -389.25839 -389.25839 0.7320353 0.7898397 1.3221946 0.084071612 -389.25839 0 422800 -389.25839 -389.25839 0.42556106 0.6441163 0.19939425 0.43317261 -389.25839 0 422900 -389.25839 -389.25839 0.002856232 0.011027038 -0.0045164402 0.0020580979 -389.25839 0 423000 -389.25839 -389.25839 -1.6642102e-05 -4.6185174e-06 -5.0802065e-06 -4.0227582e-05 -389.25839 0 423100 -389.25839 -389.25839 -1.3900212e-08 -7.0068445e-09 9.727358e-08 -1.3196737e-07 -389.25839 0 423200 -389.25839 -389.25839 7.2371035e-10 -1.1364046e-09 1.8313847e-09 1.476151e-09 -389.25839 0 423202 -389.25839 -389.25839 4.7277954e-09 6.6165595e-09 3.3780615e-09 4.1887651e-09 -389.25839 0 Loop time of 0.729934 on 1 procs for 650 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 = -389.256725328 -389.258390468 -389.258390468 Force two-norm initial, final = 0.438124 1.05847e-11 Force max component initial, final = 0.403813 7.97939e-12 Final line search alpha, max atom move = 1 7.97939e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60285 | 0.60285 | 0.60285 | 0.0 | 82.59 Neigh | 0.04245 | 0.04245 | 0.04245 | 0.0 | 5.82 Comm | 0.021422 | 0.021422 | 0.021422 | 0.0 | 2.93 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.10 Other | | 0.06235 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 423202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423202 -389.19589 -389.19589 176.83446 145.57317 45.330773 339.59943 -389.19589 0 423300 -389.19886 -389.19886 -0.38203621 1.6924443 0.17149683 -3.0100498 -389.19886 0 423400 -389.19887 -389.19887 0.43208009 0.52962668 -0.014600386 0.78121396 -389.19887 0 423500 -389.19887 -389.19887 0.091402726 0.070452344 0.049989214 0.15376662 -389.19887 0 423600 -389.19887 -389.19887 -0.024240831 0.0026474949 -0.019891688 -0.0554783 -389.19887 0 423700 -389.19887 -389.19887 -0.0078657006 -0.020312535 -0.0023239658 -0.00096060123 -389.19887 0 423800 -389.19887 -389.19887 -6.3434435e-05 -0.00010281875 -4.624714e-05 -4.1237412e-05 -389.19887 0 423900 -389.19887 -389.19887 -1.7469052e-07 -2.060027e-07 -2.0799923e-07 -1.1006963e-07 -389.19887 0 423977 -389.19887 -389.19887 -1.3745829e-08 -1.1563867e-10 -2.1596403e-08 -1.9525445e-08 -389.19887 0 Loop time of 0.860203 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 = -389.195892772 -389.198865331 -389.198865331 Force two-norm initial, final = 0.471875 9.1839e-11 Force max component initial, final = 0.409502 2.60549e-11 Final line search alpha, max atom move = 1 2.60549e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73479 | 0.73479 | 0.73479 | 0.0 | 85.42 Neigh | 0.024781 | 0.024781 | 0.024781 | 0.0 | 2.88 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 2.83 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.12 Other | | 0.07514 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 423977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423977 -389.13881 -389.13881 210.90507 189.4012 44.526587 398.78742 -389.13881 0 424000 -389.14201 -389.14201 15.535418 3.743513 9.1350357 33.727705 -389.14201 0 424100 -389.14263 -389.14263 -9.5925921 -6.8388154 -12.580872 -9.3580889 -389.14263 0 424200 -389.14266 -389.14266 0.06093914 -1.2292238 1.044262 0.3677792 -389.14266 0 424300 -389.14266 -389.14266 -0.014766689 0.091454215 0.069633457 -0.20538774 -389.14266 0 424400 -389.14266 -389.14266 -0.0004925261 -0.017127403 0.0057989133 0.0098509115 -389.14266 0 424500 -389.14266 -389.14266 -1.086803e-05 -8.1059814e-05 -1.9477662e-05 6.7933385e-05 -389.14266 0 424600 -389.14266 -389.14266 -8.5941383e-06 -7.6996492e-06 -9.0721653e-06 -9.0106003e-06 -389.14266 0 424698 -389.14266 -389.14266 -7.8165363e-08 -1.086889e-07 -6.8828374e-08 -5.6978815e-08 -389.14266 0 Loop time of 0.761318 on 1 procs for 721 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 = -389.138808216 -389.142661681 -389.142661681 Force two-norm initial, final = 0.557057 2.30669e-10 Force max component initial, final = 0.481061 1.31167e-10 Final line search alpha, max atom move = 1 1.31167e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63962 | 0.63962 | 0.63962 | 0.0 | 84.01 Neigh | 0.035203 | 0.035203 | 0.035203 | 0.0 | 4.62 Comm | 0.022137 | 0.022137 | 0.022137 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.10 Other | | 0.06349 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 73 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 : 424698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424698 -389.09087 -389.09087 230.81539 222.97818 39.931277 429.53672 -389.09087 0 424700 -389.09103 -389.09103 -17.587446 -11.944135 31.065349 -71.883554 -389.09103 0 424800 -389.0951 -389.0951 -2.2501717 -27.864555 14.322657 6.7913831 -389.0951 0 424900 -389.09516 -389.09516 1.5431986 1.587432 0.47518527 2.5669784 -389.09516 0 425000 -389.09516 -389.09516 -0.092082584 -0.68073063 0.18647073 0.21801215 -389.09516 0 425100 -389.09516 -389.09516 0.060192263 -0.19250102 -0.15501297 0.52809078 -389.09516 0 425200 -389.09516 -389.09516 -0.011981373 0.095779114 0.0070744516 -0.13879768 -389.09516 0 425300 -389.09516 -389.09516 -0.0031932343 0.1417526 0.052003801 -0.2033361 -389.09516 0 425400 -389.09516 -389.09516 0.047910002 0.088339459 0.11316331 -0.05777276 -389.09516 0 425500 -389.09516 -389.09516 -0.0029795521 -0.049756279 0.020204731 0.020612892 -389.09516 0 425600 -389.09516 -389.09516 -2.1183e-05 6.5364447e-05 -0.0002095377 8.0624253e-05 -389.09516 0 425700 -389.09516 -389.09516 -8.802233e-07 -1.3855617e-06 8.9671472e-06 -1.0222255e-05 -389.09516 0 425800 -389.09516 -389.09516 -8.7538396e-08 -1.360921e-07 -5.0962119e-08 -7.5560971e-08 -389.09516 0 425900 -389.09516 -389.09516 -8.7948884e-09 -3.2583148e-09 -6.6051308e-08 4.2924958e-08 -389.09516 0 426000 -389.09516 -389.09516 -1.2982176e-08 1.1670848e-09 -2.3090702e-08 -1.7022911e-08 -389.09516 0 426047 -389.09516 -389.09516 6.6613365e-09 1.1184199e-08 6.0263976e-09 2.7734132e-09 -389.09516 0 Loop time of 1.46423 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 = -389.090866463 -389.095164264 -389.095164264 Force two-norm initial, final = 0.60539 2.003e-11 Force max component initial, final = 0.51841 1.3504e-11 Final line search alpha, max atom move = 1 1.3504e-11 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 85.47 Neigh | 0.039682 | 0.039682 | 0.039682 | 0.0 | 2.71 Comm | 0.041917 | 0.041917 | 0.041917 | 0.0 | 2.86 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.02 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.10 Other | | 0.1294 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 82 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 : 426047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426047 -389.05546 -389.05546 232.21475 238.17154 32.74555 425.72717 -389.05546 0 426100 -389.05915 -389.05915 12.800372 11.132245 14.826407 12.442463 -389.05915 0 426200 -389.0595 -389.0595 -7.1900751 -3.5203115 5.8163409 -23.866255 -389.0595 0 426300 -389.05951 -389.05951 -0.19870797 -0.16767494 -0.18531551 -0.24313347 -389.05951 0 426400 -389.05951 -389.05951 0.015782916 0.084890617 -0.059773753 0.022231885 -389.05951 0 426500 -389.05951 -389.05951 8.4247882e-06 -4.9625627e-05 -6.7576665e-05 0.00014247666 -389.05951 0 426600 -389.05951 -389.05951 8.801514e-08 -2.4760838e-07 3.7459231e-07 1.3706149e-07 -389.05951 0 426700 -389.05951 -389.05951 2.1580687e-09 -7.1102328e-09 3.8345274e-09 9.7499115e-09 -389.05951 0 426732 -389.05951 -389.05951 6.8531891e-09 -6.6972439e-09 1.4891928e-08 1.2364883e-08 -389.05951 0 Loop time of 0.750538 on 1 procs for 685 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 = -389.055456986 -389.059512002 -389.059512002 Force two-norm initial, final = 0.606218 3.04673e-11 Force max component initial, final = 0.514103 1.79985e-11 Final line search alpha, max atom move = 1 1.79985e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6286 | 0.6286 | 0.6286 | 0.0 | 83.75 Neigh | 0.035291 | 0.035291 | 0.035291 | 0.0 | 4.70 Comm | 0.02198 | 0.02198 | 0.02198 | 0.0 | 2.93 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.03 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.06368 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 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 : 426732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426732 -389.03298 -389.03298 212.66327 228.52925 24.444443 385.01612 -389.03298 0 426800 -389.03595 -389.03595 38.935376 20.20908 59.266286 37.33076 -389.03595 0 426900 -389.0361 -389.0361 -0.53697134 0.4859168 -1.5774408 -0.51939004 -389.0361 0 427000 -389.03611 -389.03611 0.44154274 0.071600807 1.1532747 0.099752689 -389.03611 0 427100 -389.03611 -389.03611 -0.029851754 -0.96365491 0.37231113 0.50178852 -389.03611 0 427200 -389.03611 -389.03611 0.0067356854 0.0280518 0.079225237 -0.087069981 -389.03611 0 427300 -389.03611 -389.03611 -0.00027565307 -0.00029773118 -0.00017540442 -0.00035382361 -389.03611 0 427400 -389.03611 -389.03611 -3.4068789e-05 -7.987384e-05 -3.5346299e-05 1.3013772e-05 -389.03611 0 427500 -389.03611 -389.03611 9.118252e-07 9.1265036e-07 9.5565455e-07 8.6717069e-07 -389.03611 0 427600 -389.03611 -389.03611 -6.3781121e-09 -2.623589e-08 1.2518914e-08 -5.4173605e-09 -389.03611 0 427615 -389.03611 -389.03611 -1.3008468e-08 -9.3379033e-09 -1.7203827e-08 -1.2483674e-08 -389.03611 0 Loop time of 0.928079 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 = -389.032983667 -389.036105573 -389.036105573 Force two-norm initial, final = 0.553532 2.8407e-11 Force max component initial, final = 0.465215 2.08037e-11 Final line search alpha, max atom move = 1 2.08037e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.798 | 0.798 | 0.798 | 0.0 | 85.98 Neigh | 0.022907 | 0.022907 | 0.022907 | 0.0 | 2.47 Comm | 0.026097 | 0.026097 | 0.026097 | 0.0 | 2.81 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.10 Other | | 0.08002 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 47 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 : 427615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427615 -389.02129 -389.02129 172.72578 191.50215 16.085893 310.58929 -389.02129 0 427700 -389.02307 -389.02307 33.038281 13.119927 29.448302 56.546613 -389.02307 0 427800 -389.02313 -389.02313 0.12830283 -0.39098051 1.1805311 -0.40464211 -389.02313 0 427900 -389.02313 -389.02313 0.017340181 -0.004506268 0.18318138 -0.12665457 -389.02313 0 428000 -389.02313 -389.02313 0.00043595799 0.00063652365 0.00034634357 0.00032500674 -389.02313 0 428025 -389.02313 -389.02313 -0.00017647587 -0.0080430524 -0.0020476552 0.00956128 -389.02313 0 Loop time of 0.456599 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021286592 -389.023127654 -389.023127654 Force two-norm initial, final = 0.449119 1.55973e-05 Force max component initial, final = 0.375487 1.15586e-05 Final line search alpha, max atom move = 1 1.15586e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37418 | 0.37418 | 0.37418 | 0.0 | 81.95 Neigh | 0.030396 | 0.030396 | 0.030396 | 0.0 | 6.66 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 3.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.10 Other | | 0.03773 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 66 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 : 428025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428025 -389.01719 -389.01719 118.88093 132.48551 8.7523056 215.40497 -389.01719 0 428100 -389.0178 -389.0178 8.1224496 16.237875 -6.0217077 14.151181 -389.0178 0 428200 -389.01792 -389.01792 -0.2821998 0.11791748 0.36603891 -1.3305558 -389.01792 0 428300 -389.01792 -389.01792 0.10516101 0.16915107 0.23469425 -0.088362274 -389.01792 0 428400 -389.01792 -389.01792 0.0078567997 0.064642616 -0.0099597936 -0.031112423 -389.01792 0 428500 -389.01792 -389.01792 -0.00048767978 -0.020433288 0.040205147 -0.021234899 -389.01792 0 428600 -389.01792 -389.01792 -1.0936997e-05 -2.6715732e-05 2.0727075e-05 -2.6822336e-05 -389.01792 0 428700 -389.01792 -389.01792 -9.0718652e-06 -8.7301761e-06 -9.8251045e-06 -8.6603151e-06 -389.01792 0 428800 -389.01792 -389.01792 -3.4964711e-09 3.412335e-09 1.7263564e-08 -3.1165312e-08 -389.01792 0 428871 -389.01792 -389.01792 1.0426136e-08 1.1590133e-08 1.1495612e-08 8.1926642e-09 -389.01792 0 Loop time of 0.948708 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017188495 -389.017919672 -389.017919672 Force two-norm initial, final = 0.309702 2.50564e-11 Force max component initial, final = 0.260525 1.40203e-11 Final line search alpha, max atom move = 1 1.40203e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79124 | 0.79124 | 0.79124 | 0.0 | 83.40 Neigh | 0.047759 | 0.047759 | 0.047759 | 0.0 | 5.03 Comm | 0.027822 | 0.027822 | 0.027822 | 0.0 | 2.93 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.09 Other | | 0.08085 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 94 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 : 428871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428871 -389.01824 -389.01824 57.502601 59.238118 2.3327002 110.93698 -389.01824 0 428900 -389.01833 -389.01833 -5.037935 2.8745081 -5.599995 -12.388318 -389.01833 0 429000 -389.01835 -389.01835 -0.030389492 -0.069431386 -0.16456418 0.14282709 -389.01835 0 429100 -389.01835 -389.01835 0.0029657256 -0.060473299 0.020695772 0.048674704 -389.01835 0 429200 -389.01835 -389.01835 -5.2988714e-05 -4.0647365e-05 -4.3731218e-05 -7.4587558e-05 -389.01835 0 429279 -389.01835 -389.01835 1.0319509e-07 1.2134758e-06 -1.1332075e-06 2.2931694e-07 -389.01835 0 Loop time of 0.47762 on 1 procs for 408 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 = -389.018239869 -389.018349503 -389.018349503 Force two-norm initial, final = 0.15282 1.35456e-08 Force max component initial, final = 0.134212 3.5168e-09 Final line search alpha, max atom move = 1 3.5168e-09 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40584 | 0.40584 | 0.40584 | 0.0 | 84.97 Neigh | 0.015769 | 0.015769 | 0.015769 | 0.0 | 3.30 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 2.85 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04186 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 429279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429279 -389.02338 -389.02338 -6.4896477 -19.79973 -3.0066131 3.3374001 -389.02338 0 429300 -389.02345 -389.02345 -6.7024882 -4.1578189 -9.2773922 -6.6722534 -389.02345 0 429400 -389.02346 -389.02346 0.037356538 -0.0043164274 -0.01188654 0.12827258 -389.02346 0 429500 -389.02346 -389.02346 0.012671068 0.0012252862 -0.017965214 0.054753132 -389.02346 0 429524 -389.02346 -389.02346 0.0027393531 -0.0072822992 0.0046334655 0.010866893 -389.02346 0 Loop time of 0.266638 on 1 procs for 245 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 = -389.023384235 -389.023458686 -389.023458686 Force two-norm initial, final = 0.0359052 2.27848e-05 Force max component initial, final = 0.0239566 1.3148e-05 Final line search alpha, max atom move = 1 1.3148e-05 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2325 | 0.2325 | 0.2325 | 0.0 | 87.20 Neigh | 0.0026691 | 0.0026691 | 0.0026691 | 0.0 | 1.00 Comm | 0.0072429 | 0.0072429 | 0.0072429 | 0.0 | 2.72 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.10 Other | | 0.0239 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 429524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429524 -389.03302 -389.03302 -68.352141 -95.557723 -6.7564122 -102.74229 -389.03302 0 429600 -389.03359 -389.03359 8.222488 12.442466 -9.0015932 21.226591 -389.03359 0 429700 -389.03361 -389.03361 0.55827499 1.226261 -0.12859382 0.5771578 -389.03361 0 429800 -389.03361 -389.03361 0.49649594 0.6674283 0.59518739 0.22687215 -389.03361 0 429900 -389.03361 -389.03361 1.0387026 0.34271736 1.7134188 1.0599715 -389.03361 0 429940 -389.03361 -389.03361 0.0013873247 0.0017155727 0.0027559321 -0.00030953066 -389.03361 0 Loop time of 0.463132 on 1 procs for 416 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 = -389.033020527 -389.033610072 -389.033610072 Force two-norm initial, final = 0.179876 2.56778e-05 Force max component initial, final = 0.124307 6.10578e-06 Final line search alpha, max atom move = 1 6.10578e-06 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 85.20 Neigh | 0.014802 | 0.014802 | 0.014802 | 0.0 | 3.20 Comm | 0.013096 | 0.013096 | 0.013096 | 0.0 | 2.83 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.10 Other | | 0.04014 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 429940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429940 -389.04874 -389.04874 -124.59088 -161.17881 -10.241021 -202.3528 -389.04874 0 430000 -389.05018 -389.05018 -83.01919 -64.715201 -121.2364 -63.105965 -389.05018 0 430100 -389.05025 -389.05025 1.6489818 -0.53755483 2.4369781 3.0475221 -389.05025 0 430200 -389.05026 -389.05026 0.80983149 0.75831283 1.5983807 0.072800944 -389.05026 0 430300 -389.05026 -389.05026 1.2811619 1.5620247 1.2337401 1.0477209 -389.05026 0 430400 -389.05026 -389.05026 0.00061831622 0.0012035293 0.001920935 -0.0012695157 -389.05026 0 430500 -389.05026 -389.05026 4.9582427e-07 1.8253995e-05 4.9404438e-06 -2.1706966e-05 -389.05026 0 430552 -389.05026 -389.05026 1.8930456e-06 2.2864337e-06 4.2596143e-06 -8.6691124e-07 -389.05026 0 Loop time of 0.68484 on 1 procs for 612 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 = -389.048739793 -389.050258917 -389.050258917 Force two-norm initial, final = 0.325779 1.01334e-08 Force max component initial, final = 0.244778 5.15031e-09 Final line search alpha, max atom move = 1 5.15031e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58323 | 0.58323 | 0.58323 | 0.0 | 85.16 Neigh | 0.02212 | 0.02212 | 0.02212 | 0.0 | 3.23 Comm | 0.019545 | 0.019545 | 0.019545 | 0.0 | 2.85 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.09 Other | | 0.05917 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 430552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430552 -389.07272 -389.07272 -171.31466 -209.7945 -14.67021 -289.47926 -389.07272 0 430600 -389.07511 -389.07511 -19.264242 -21.554512 -17.411632 -18.826581 -389.07511 0 430700 -389.07533 -389.07533 -0.2345687 -0.060749759 -0.13138959 -0.51156675 -389.07533 0 430800 -389.07533 -389.07533 1.0271399 0.76476643 0.20139022 2.115263 -389.07533 0 430900 -389.07533 -389.07533 -0.023319982 -0.022024491 -0.028206635 -0.019728819 -389.07533 0 431000 -389.07533 -389.07533 6.1039235e-05 -5.1367362e-05 0.00019623686 3.8248208e-05 -389.07533 0 431050 -389.07533 -389.07533 7.810273e-09 -7.2297803e-08 -1.0444464e-07 2.0017326e-07 -389.07533 0 Loop time of 0.58458 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.072716093 -389.075331773 -389.075331773 Force two-norm initial, final = 0.448097 1.645e-09 Force max component initial, final = 0.350057 3.91114e-10 Final line search alpha, max atom move = 1 3.91114e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4747 | 0.4747 | 0.4747 | 0.0 | 81.20 Neigh | 0.042578 | 0.042578 | 0.042578 | 0.0 | 7.28 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 3.04 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.09 Other | | 0.04892 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 431050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431050 -389.10671 -389.10671 -205.52613 -236.7248 -20.544637 -359.30894 -389.10671 0 431100 -389.11009 -389.11009 1.5455179 -11.555447 13.924336 2.2676642 -389.11009 0 431200 -389.11026 -389.11026 4.9905869 4.6602729 4.5972491 5.7142387 -389.11026 0 431300 -389.11027 -389.11027 0.24820352 0.36702083 0.25146989 0.12611984 -389.11027 0 431400 -389.11027 -389.11027 0.088115909 0.083373216 0.21267306 -0.03169855 -389.11027 0 431500 -389.11027 -389.11027 -0.00057028083 -0.00022540033 -0.0017066482 0.00022120602 -389.11027 0 431600 -389.11027 -389.11027 4.9012591e-05 -0.0026856679 0.00098900524 0.0018437004 -389.11027 0 431700 -389.11027 -389.11027 -4.0161538e-05 -3.8483681e-05 -3.9908438e-05 -4.2092495e-05 -389.11027 0 431800 -389.11027 -389.11027 6.040158e-09 1.7418896e-08 -1.4872605e-09 2.1888384e-09 -389.11027 0 431865 -389.11027 -389.11027 -2.5055256e-09 -7.9673944e-09 1.6346788e-09 -1.1838613e-09 -389.11027 0 Loop time of 0.881665 on 1 procs for 815 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 = -389.106708461 -389.110268375 -389.110268375 Force two-norm initial, final = 0.538438 1.05274e-11 Force max component initial, final = 0.434314 9.62772e-12 Final line search alpha, max atom move = 1 9.62772e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76672 | 0.76672 | 0.76672 | 0.0 | 86.96 Neigh | 0.012208 | 0.012208 | 0.012208 | 0.0 | 1.38 Comm | 0.024374 | 0.024374 | 0.024374 | 0.0 | 2.76 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07737 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 431865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431865 -389.15095 -389.15095 -224.42392 -239.50758 -27.281774 -406.48241 -389.15095 0 431900 -389.15462 -389.15462 -11.203419 -12.678357 -12.670785 -8.2611154 -389.15462 0 432000 -389.15499 -389.15499 1.158619 2.0286281 0.34367934 1.1035495 -389.15499 0 432100 -389.15499 -389.15499 -0.52428613 -0.39257931 -0.26332405 -0.91695503 -389.15499 0 432200 -389.155 -389.155 0.062804697 0.3371622 0.26359574 -0.41234385 -389.155 0 432262 -389.155 -389.155 0.0010567141 -0.053003761 0.061374142 -0.0052002392 -389.155 0 Loop time of 0.463921 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 = -389.150947551 -389.154995162 -389.154995162 Force two-norm initial, final = 0.590073 9.85008e-05 Force max component initial, final = 0.491091 7.40963e-05 Final line search alpha, max atom move = 1 7.40963e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37189 | 0.37189 | 0.37189 | 0.0 | 80.16 Neigh | 0.039686 | 0.039686 | 0.039686 | 0.0 | 8.55 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 3.05 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.09 Other | | 0.03771 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 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 : 432262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432262 -389.20331 -389.20331 -225.38607 -219.21935 -32.175776 -424.76308 -389.20331 0 432300 -389.207 -389.207 -41.922988 -71.002333 -13.185125 -41.581507 -389.207 0 432400 -389.20723 -389.20723 -5.0849771 -3.3592145 -3.9298972 -7.9658197 -389.20723 0 432500 -389.20723 -389.20723 -0.25766255 0.61775777 -0.78982485 -0.60092056 -389.20723 0 432600 -389.20723 -389.20723 0.49322818 -0.010570813 0.86004757 0.63020777 -389.20723 0 432700 -389.20723 -389.20723 -0.037456736 -0.026055767 -0.042357909 -0.043956532 -389.20723 0 432800 -389.20723 -389.20723 -0.060260029 -0.089941156 -0.06744228 -0.023396652 -389.20723 0 432814 -389.20723 -389.20723 -0.012998196 -0.0092240471 -0.037122351 0.00735181 -389.20723 0 Loop time of 0.601684 on 1 procs for 552 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 = -389.203312537 -389.207228305 -389.207228305 Force two-norm initial, final = 0.59766 7.24269e-05 Force max component initial, final = 0.512912 4.47965e-05 Final line search alpha, max atom move = 1 4.47965e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50519 | 0.50519 | 0.50519 | 0.0 | 83.96 Neigh | 0.027213 | 0.027213 | 0.027213 | 0.0 | 4.52 Comm | 0.01721 | 0.01721 | 0.01721 | 0.0 | 2.86 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.05137 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 432814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432814 -389.25925 -389.25925 -209.88135 -182.46321 -33.741108 -413.43974 -389.25925 0 432900 -389.26242 -389.26242 -11.396723 -11.15669 -21.760718 -1.2727621 -389.26242 0 433000 -389.2625 -389.2625 9.2950329 7.1116861 12.546941 8.2264711 -389.2625 0 433100 -389.26252 -389.26252 -1.1048867 -1.1135272 -2.1174165 -0.083716598 -389.26252 0 433200 -389.26252 -389.26252 0.12212737 0.20487287 0.069601056 0.091908177 -389.26252 0 433300 -389.26252 -389.26252 -0.00037340434 -0.15903948 0.094485889 0.063433383 -389.26252 0 433400 -389.26252 -389.26252 0.34052164 0.46621884 0.33503083 0.22031525 -389.26252 0 433500 -389.26252 -389.26252 0.0063246428 0.093266484 -0.038029175 -0.036263381 -389.26252 0 433600 -389.26252 -389.26252 -0.0002417532 -0.00038204654 -0.00039520366 5.1990608e-05 -389.26252 0 433700 -389.26252 -389.26252 -1.6460898e-05 -4.5809472e-05 -3.0105223e-05 2.6532002e-05 -389.26252 0 433800 -389.26252 -389.26252 -1.0634875e-06 -1.105176e-06 -1.2601326e-06 -8.2515402e-07 -389.26252 0 433900 -389.26252 -389.26252 -7.1234606e-10 -4.1945212e-09 5.5862866e-10 1.4988543e-09 -389.26252 0 433919 -389.26252 -389.26252 7.355481e-09 -1.6966364e-08 2.6655467e-08 1.237734e-08 -389.26252 0 Loop time of 1.25064 on 1 procs for 1105 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 = -389.259253444 -389.262521277 -389.262521277 Force two-norm initial, final = 0.564573 4.11619e-11 Force max component initial, final = 0.498995 3.21531e-11 Final line search alpha, max atom move = 1 3.21531e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0382 | 1.0382 | 1.0382 | 0.0 | 83.01 Neigh | 0.069762 | 0.069762 | 0.069762 | 0.0 | 5.58 Comm | 0.03668 | 0.03668 | 0.03668 | 0.0 | 2.93 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.09 Other | | 0.1046 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433919 -389.3127 -389.3127 -182.45735 -139.84042 -31.159018 -376.37262 -389.3127 0 434000 -389.315 -389.315 11.403226 6.1235727 15.893593 12.192511 -389.315 0 434100 -389.31504 -389.31504 1.3080282 1.2211042 2.7040308 -0.0010503586 -389.31504 0 434200 -389.31505 -389.31505 1.883189 3.3810591 0.1242829 2.144225 -389.31505 0 434300 -389.31505 -389.31505 -0.39253685 -0.74564388 1.3725856 -1.8045523 -389.31505 0 434400 -389.31505 -389.31505 0.017453794 0.028716399 0.0154342 0.0082107841 -389.31505 0 434500 -389.31505 -389.31505 0.000704801 0.0012792141 0.00088322617 -4.8037274e-05 -389.31505 0 434600 -389.31505 -389.31505 3.8400339e-06 8.9494433e-06 -9.3718767e-08 2.6643771e-06 -389.31505 0 434700 -389.31505 -389.31505 2.3542944e-08 2.3006008e-08 1.9828201e-08 2.7794624e-08 -389.31505 0 434767 -389.31505 -389.31505 -4.0050362e-09 -3.7704675e-09 -4.1639061e-09 -4.0807349e-09 -389.31505 0 Loop time of 0.961002 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312695618 -389.315051009 -389.315051009 Force two-norm initial, final = 0.500372 9.26822e-12 Force max component initial, final = 0.454062 5.0211e-12 Final line search alpha, max atom move = 1 5.0211e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82722 | 0.82722 | 0.82722 | 0.0 | 86.08 Neigh | 0.020972 | 0.020972 | 0.020972 | 0.0 | 2.18 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 2.81 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.10 Other | | 0.08476 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 434767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434767 -389.35728 -389.35728 -147.44988 -99.200412 -24.508951 -318.64027 -389.35728 0 434800 -389.35851 -389.35851 1.0320146 3.4312903 32.810939 -33.146185 -389.35851 0 434900 -389.3587 -389.3587 -0.53363061 -0.62427966 -0.39315722 -0.58345495 -389.3587 0 435000 -389.35871 -389.35871 -0.049634461 -0.074937221 -0.080712975 0.0067468121 -389.35871 0 435100 -389.35871 -389.35871 -0.095158676 0.26242416 -0.63777159 0.089871406 -389.35871 0 435200 -389.35871 -389.35871 0.012473327 0.01067802 0.016746943 0.0099950179 -389.35871 0 435300 -389.35871 -389.35871 5.4219285e-05 7.833673e-05 5.645759e-05 2.7863535e-05 -389.35871 0 435400 -389.35871 -389.35871 3.6787118e-05 4.3437069e-05 1.9582526e-05 4.7341759e-05 -389.35871 0 435500 -389.35871 -389.35871 6.10646e-09 1.9970448e-08 -8.884411e-09 7.2333431e-09 -389.35871 0 435600 -389.35871 -389.35871 2.597253e-08 2.7971545e-08 2.9698564e-08 2.0247481e-08 -389.35871 0 435626 -389.35871 -389.35871 1.3052765e-09 -4.9793972e-09 5.4122508e-09 3.4829758e-09 -389.35871 0 Loop time of 0.965639 on 1 procs for 859 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 = -389.357278394 -389.358706808 -389.358706808 Force two-norm initial, final = 0.413783 1.0155e-11 Force max component initial, final = 0.384277 6.52482e-12 Final line search alpha, max atom move = 1 6.52482e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81545 | 0.81545 | 0.81545 | 0.0 | 84.45 Neigh | 0.038699 | 0.038699 | 0.038699 | 0.0 | 4.01 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 2.87 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.10 Other | | 0.08262 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 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 : 435626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435626 -389.38753 -389.38753 -108.1067 -64.481201 -14.263966 -245.57495 -389.38753 0 435700 -389.38818 -389.38818 4.9246044 11.601108 13.362857 -10.190152 -389.38818 0 435800 -389.3882 -389.3882 -0.18106072 -0.32420204 -0.078257084 -0.14072304 -389.3882 0 435900 -389.3882 -389.3882 0.037708952 0.046454263 0.016200302 0.050472293 -389.3882 0 436000 -389.3882 -389.3882 0.0053422949 0.056379523 -0.035450971 -0.0049016668 -389.3882 0 436017 -389.3882 -389.3882 -7.214215e-05 0.022658351 -0.038390747 0.01551597 -389.3882 0 Loop time of 0.45174 on 1 procs for 391 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 = -389.387526906 -389.388196735 -389.388196735 Force two-norm initial, final = 0.312017 5.70196e-05 Force max component initial, final = 0.29608 4.62744e-05 Final line search alpha, max atom move = 1 4.62744e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36373 | 0.36373 | 0.36373 | 0.0 | 80.52 Neigh | 0.036788 | 0.036788 | 0.036788 | 0.0 | 8.14 Comm | 0.01385 | 0.01385 | 0.01385 | 0.0 | 3.07 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.09 Other | | 0.03688 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 71 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 : 436017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436017 -389.39967 -389.39967 -67.002147 -38.510755 -1.9624708 -160.53321 -389.39967 0 436100 -389.39985 -389.39985 4.8164067 17.932964 -6.702123 3.2183792 -389.39985 0 436200 -389.39986 -389.39986 0.026870953 0.66649909 0.18396509 -0.76985133 -389.39986 0 436300 -389.39986 -389.39986 0.02292938 -0.093545825 0.15718525 0.0051487163 -389.39986 0 436400 -389.39986 -389.39986 0.011048783 -0.032606817 0.084288904 -0.018535739 -389.39986 0 436500 -389.39986 -389.39986 6.0126102e-05 0.00022907136 8.1658899e-06 -5.6858943e-05 -389.39986 0 436600 -389.39986 -389.39986 7.747969e-07 9.290536e-07 9.2721952e-07 4.681176e-07 -389.39986 0 436700 -389.39986 -389.39986 2.3966609e-08 1.5592521e-07 -6.3255738e-08 -2.0769645e-08 -389.39986 0 436715 -389.39986 -389.39986 -1.6811577e-09 -1.2195084e-09 -4.4562093e-09 6.3224471e-10 -389.39986 0 Loop time of 0.812575 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 = -389.399668117 -389.399856796 -389.399856796 Force two-norm initial, final = 0.200376 1.05663e-11 Force max component initial, final = 0.193511 5.37074e-12 Final line search alpha, max atom move = 1 5.37074e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68765 | 0.68765 | 0.68765 | 0.0 | 84.63 Neigh | 0.029439 | 0.029439 | 0.029439 | 0.0 | 3.62 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 2.86 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.11 Other | | 0.07118 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 436715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436715 -389.39191 -389.39191 -22.106334 -14.186273 11.675464 -63.808192 -389.39191 0 436800 -389.39196 -389.39196 -0.35063913 0.22406014 -0.57772082 -0.69825672 -389.39196 0 436900 -389.39196 -389.39196 -0.078137816 0.001907669 -0.31154053 0.075219419 -389.39196 0 437000 -389.39196 -389.39196 -0.010571455 0.0077001581 -0.031811068 -0.0076034539 -389.39196 0 437100 -389.39196 -389.39196 6.2904713e-05 0.0017242851 -0.0041027983 0.0025672274 -389.39196 0 437200 -389.39196 -389.39196 -0.00022247431 -0.00029629858 -0.00026715276 -0.0001039716 -389.39196 0 437300 -389.39196 -389.39196 -4.8518342e-06 -8.1990942e-06 -2.0923785e-05 1.4567377e-05 -389.39196 0 437343 -389.39196 -389.39196 2.1517133e-07 1.228778e-06 -1.2483211e-07 -4.5843188e-07 -389.39196 0 Loop time of 0.687085 on 1 procs for 628 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 = -389.391913704 -389.391959804 -389.391959804 Force two-norm initial, final = 0.0834978 1.60904e-09 Force max component initial, final = 0.0769075 1.48099e-09 Final line search alpha, max atom move = 1 1.48099e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60256 | 0.60256 | 0.60256 | 0.0 | 87.70 Neigh | 0.0039427 | 0.0039427 | 0.0039427 | 0.0 | 0.57 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.71 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.06114 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 437343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437343 -389.36463 -389.36463 26.561158 15.685193 25.120986 38.877294 -389.36463 0 437400 -389.36491 -389.36491 -0.81203865 -0.92517378 -0.71955449 -0.79138768 -389.36491 0 437500 -389.36491 -389.36491 0.037021885 0.18860139 -0.061706524 -0.015829206 -389.36491 0 437600 -389.36491 -389.36491 -0.008613218 -0.046427799 -0.040601947 0.061190092 -389.36491 0 437700 -389.36491 -389.36491 -0.024407916 -0.026085533 -0.034301711 -0.012836504 -389.36491 0 437800 -389.36491 -389.36491 -0.00033886896 -0.0001453444 0.00033941818 -0.0012106806 -389.36491 0 437900 -389.36491 -389.36491 -1.3460233e-06 1.4392037e-06 5.5426837e-06 -1.1019957e-05 -389.36491 0 438000 -389.36491 -389.36491 -7.3526371e-09 -2.1733183e-08 -7.3337764e-09 7.0090485e-09 -389.36491 0 438100 -389.36491 -389.36491 2.4426554e-09 4.0649036e-09 -8.7356671e-10 4.1366295e-09 -389.36491 0 438200 -389.36491 -389.36491 1.0698576e-09 7.0079601e-10 1.4157207e-09 1.0930561e-09 -389.36491 0 438203 -389.36491 -389.36491 -1.6832141e-09 7.1376185e-10 -3.8703511e-09 -1.8930531e-09 -389.36491 0 Loop time of 0.924076 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364628849 -389.364911834 -389.364911834 Force two-norm initial, final = 0.0836068 5.62417e-12 Force max component initial, final = 0.0468571 4.6649e-12 Final line search alpha, max atom move = 1 4.6649e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80429 | 0.80429 | 0.80429 | 0.0 | 87.04 Neigh | 0.013144 | 0.013144 | 0.013144 | 0.0 | 1.42 Comm | 0.025308 | 0.025308 | 0.025308 | 0.0 | 2.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.11 Other | | 0.08018 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 438203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438203 -389.32059 -389.32059 75.890611 50.010707 36.616355 141.04477 -389.32059 0 438300 -389.32147 -389.32147 -3.6975348 -4.6599887 -2.2180059 -4.2146098 -389.32147 0 438400 -389.32147 -389.32147 0.85488345 -0.97212462 0.98935457 2.5474204 -389.32147 0 438500 -389.32147 -389.32147 -0.1637345 0.21002394 -0.46266533 -0.2385621 -389.32147 0 438600 -389.32147 -389.32147 -0.0021645508 0.0017769336 -0.0010412531 -0.007229333 -389.32147 0 438678 -389.32147 -389.32147 -0.0039961976 -0.0036670494 -0.0040979745 -0.004223569 -389.32147 0 Loop time of 0.543636 on 1 procs for 475 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 = -389.320586759 -389.321473519 -389.321473519 Force two-norm initial, final = 0.208093 1.0085e-05 Force max component initial, final = 0.170006 5.09064e-06 Final line search alpha, max atom move = 1 5.09064e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45307 | 0.45307 | 0.45307 | 0.0 | 83.34 Neigh | 0.027419 | 0.027419 | 0.027419 | 0.0 | 5.04 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.92 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04666 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 438678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438678 -389.26475 -389.26475 123.56541 88.603504 44.915331 237.17739 -389.26475 0 438700 -389.26637 -389.26637 0.6982982 3.4074385 1.500727 -2.8132709 -389.26637 0 438800 -389.26654 -389.26654 -0.93500317 -2.1405142 1.626963 -2.2914583 -389.26654 0 438900 -389.26654 -389.26654 0.41215449 0.32885996 0.4886633 0.41894022 -389.26654 0 438994 -389.26654 -389.26654 -0.0049784062 -0.010680051 -0.0081405152 0.0038853473 -389.26654 0 Loop time of 0.374709 on 1 procs for 316 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 = -389.264754704 -389.266543568 -389.266543568 Force two-norm initial, final = 0.333678 2.10688e-05 Force max component initial, final = 0.285922 1.28788e-05 Final line search alpha, max atom move = 1 1.28788e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29489 | 0.29489 | 0.29489 | 0.0 | 78.70 Neigh | 0.037567 | 0.037567 | 0.037567 | 0.0 | 10.03 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 3.14 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.09 Other | | 0.03007 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 438994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438994 -389.2036 -389.2036 168.77412 134.03595 49.591991 322.69441 -389.2036 0 439000 -389.20535 -389.20535 8.2816031 14.229632 -22.563272 33.17845 -389.20535 0 439100 -389.20644 -389.20644 -18.436082 -18.765509 -24.800091 -11.742646 -389.20644 0 439200 -389.20647 -389.20647 4.2177783 7.3651231 3.6167698 1.671442 -389.20647 0 439300 -389.20647 -389.20647 0.39608488 0.48518902 0.68627205 0.016793561 -389.20647 0 439400 -389.20647 -389.20647 0.11751282 0.21892516 0.085635942 0.04797737 -389.20647 0 439500 -389.20647 -389.20647 0.0088962415 0.0021037491 0.012944578 0.011640397 -389.20647 0 439600 -389.20647 -389.20647 0.0027234142 -0.0087146889 0.0055151127 0.011369819 -389.20647 0 439700 -389.20647 -389.20647 0.0056004671 0.0058374933 0.0056573836 0.0053065245 -389.20647 0 439717 -389.20647 -389.20647 -1.4843093e-05 1.7219718e-06 3.4654962e-06 -4.9716748e-05 -389.20647 0 Loop time of 0.824544 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.203602703 -389.206470453 -389.206470453 Force two-norm initial, final = 0.449857 7.14647e-07 Force max component initial, final = 0.389117 1.58339e-07 Final line search alpha, max atom move = 1 1.58339e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68874 | 0.68874 | 0.68874 | 0.0 | 83.53 Neigh | 0.04072 | 0.04072 | 0.04072 | 0.0 | 4.94 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.90 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.10 Other | | 0.07023 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 77 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 : 439717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439717 -389.14414 -389.14414 207.21133 180.95872 50.025409 390.64986 -389.14414 0 439800 -389.14793 -389.14793 -18.693536 -37.604483 12.092042 -30.568167 -389.14793 0 439900 -389.14805 -389.14805 1.5586348 1.5542786 1.4762541 1.6453715 -389.14805 0 440000 -389.14805 -389.14805 0.26175621 0.52571562 0.29844459 -0.038891577 -389.14805 0 440100 -389.14805 -389.14805 1.4282488e-05 -0.00022682781 0.00032235746 -5.2682189e-05 -389.14805 0 440200 -389.14805 -389.14805 4.711668e-06 2.2633801e-06 7.5056601e-06 4.3659638e-06 -389.14805 0 440237 -389.14805 -389.14805 9.6343825e-08 3.0508769e-06 -1.8125857e-06 -9.4925979e-07 -389.14805 0 Loop time of 0.624183 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 = -389.144139025 -389.148047875 -389.148047875 Force two-norm initial, final = 0.546363 5.65092e-09 Force max component initial, final = 0.471236 3.68182e-09 Final line search alpha, max atom move = 1 3.68182e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51713 | 0.51713 | 0.51713 | 0.0 | 82.85 Neigh | 0.034198 | 0.034198 | 0.034198 | 0.0 | 5.48 Comm | 0.018259 | 0.018259 | 0.018259 | 0.0 | 2.93 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.10 Other | | 0.05385 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 440237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440237 -389.0927 -389.0927 233.18453 220.91225 46.127129 432.51422 -389.0927 0 440300 -389.09713 -389.09713 7.7179007 7.813858 7.4162124 7.9236318 -389.09713 0 440400 -389.09729 -389.09729 -0.53817219 -0.79636406 -0.48499001 -0.3331625 -389.09729 0 440500 -389.0973 -389.0973 -0.87968601 -0.47423804 -1.2380314 -0.92678856 -389.0973 0 440600 -389.0973 -389.0973 0.31623815 1.6636904 1.2820195 -1.9969955 -389.0973 0 440700 -389.0973 -389.0973 -0.12681388 -0.13261737 -0.313572 0.065747742 -389.0973 0 440800 -389.0973 -389.0973 -0.018976303 -0.025545295 0.040005012 -0.071388627 -389.0973 0 440900 -389.0973 -389.0973 -0.023446707 -0.0049588759 -0.044964539 -0.020416706 -389.0973 0 441000 -389.0973 -389.0973 0.0014965969 0.00098506889 0.0005764007 0.0029283212 -389.0973 0 441100 -389.0973 -389.0973 -4.5794494e-06 -4.2237934e-06 -5.200341e-06 -4.314214e-06 -389.0973 0 441200 -389.0973 -389.0973 -6.2061739e-10 1.2964781e-08 2.0595094e-08 -3.5421727e-08 -389.0973 0 441234 -389.0973 -389.0973 -7.2050577e-09 -9.3877911e-12 -9.0931006e-09 -1.2512685e-08 -389.0973 0 Loop time of 1.08034 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 = -389.092704755 -389.097300186 -389.097300186 Force two-norm initial, final = 0.610145 2.54329e-11 Force max component initial, final = 0.521991 1.50999e-11 Final line search alpha, max atom move = 1 1.50999e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91192 | 0.91192 | 0.91192 | 0.0 | 84.41 Neigh | 0.044065 | 0.044065 | 0.044065 | 0.0 | 4.08 Comm | 0.031142 | 0.031142 | 0.031142 | 0.0 | 2.88 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.10 Other | | 0.09194 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 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 : 441234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441234 -389.0536 -389.0536 241.55313 244.9986 38.812903 440.8479 -389.0536 0 441300 -389.05807 -389.05807 -10.353768 -3.394835 -6.7074092 -20.959061 -389.05807 0 441400 -389.0582 -389.0582 -1.3188356 -3.9357524 0.24278764 -0.26354196 -389.0582 0 441500 -389.05821 -389.05821 -1.6386495 -2.0984877 -1.7937174 -1.0237433 -389.05821 0 441600 -389.05821 -389.05821 -0.78323035 -1.2714599 -0.430123 -0.64810817 -389.05821 0 441700 -389.05821 -389.05821 -0.063558091 -0.14539943 -0.23268291 0.18740807 -389.05821 0 441800 -389.05821 -389.05821 -0.0090456067 -0.033014371 0.0084271755 -0.0025496247 -389.05821 0 441900 -389.05821 -389.05821 -0.0373014 -0.039658717 -0.042087331 -0.030158153 -389.05821 0 442000 -389.05821 -389.05821 -0.0025633434 -0.0027504627 -0.0027813257 -0.0021582419 -389.05821 0 442100 -389.05821 -389.05821 -0.00016086828 -0.00015294643 -0.00017619463 -0.00015346378 -389.05821 0 442200 -389.05821 -389.05821 -9.9652588e-06 -2.5862517e-06 -2.1894911e-05 -5.414614e-06 -389.05821 0 442300 -389.05821 -389.05821 -1.856584e-07 -1.3282938e-07 -2.5889382e-07 -1.65252e-07 -389.05821 0 442329 -389.05821 -389.05821 7.0281376e-10 -1.4156303e-09 3.3606192e-09 1.6345238e-10 -389.05821 0 Loop time of 1.20636 on 1 procs for 1095 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 = -389.053604431 -389.058209681 -389.058209681 Force two-norm initial, final = 0.628865 6.84383e-12 Force max component initial, final = 0.532355 4.0617e-12 Final line search alpha, max atom move = 1 4.0617e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0222 | 1.0222 | 1.0222 | 0.0 | 84.74 Neigh | 0.043072 | 0.043072 | 0.043072 | 0.0 | 3.57 Comm | 0.035019 | 0.035019 | 0.035019 | 0.0 | 2.90 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.10 Other | | 0.1046 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 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 : 442329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442329 -389.02808 -389.02808 228.86516 245.43781 29.611859 411.54582 -389.02808 0 442400 -389.03172 -389.03172 -0.96856687 38.909945 -20.458329 -21.357317 -389.03172 0 442500 -389.0319 -389.0319 1.9115395 1.0991776 2.3147654 2.3206755 -389.0319 0 442600 -389.0319 -389.0319 0.11158415 -0.11644457 0.98505417 -0.53385715 -389.0319 0 442700 -389.0319 -389.0319 0.04244729 0.031042255 0.035827665 0.060471949 -389.0319 0 442800 -389.0319 -389.0319 -0.0059759301 -0.0070216301 -0.0086246138 -0.0022815465 -389.0319 0 442900 -389.0319 -389.0319 -0.000145139 -0.00064726926 0.000225687 -1.3834732e-05 -389.0319 0 443000 -389.0319 -389.0319 -0.00024903873 -0.00024683592 -0.00013286826 -0.000367412 -389.0319 0 443100 -389.0319 -389.0319 1.7340231e-06 1.4150102e-05 3.4488232e-05 -4.3436264e-05 -389.0319 0 443200 -389.0319 -389.0319 -1.8478315e-09 -2.6401757e-09 -5.7573912e-09 2.8540726e-09 -389.0319 0 443216 -389.0319 -389.0319 9.8092602e-10 4.7793368e-09 5.9336769e-09 -7.7702357e-09 -389.0319 0 Loop time of 1.01381 on 1 procs for 887 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 = -389.028081706 -389.03189986 -389.03189986 Force two-norm initial, final = 0.594028 1.37072e-11 Force max component initial, final = 0.497278 9.38834e-12 Final line search alpha, max atom move = 1 9.38834e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84514 | 0.84514 | 0.84514 | 0.0 | 83.36 Neigh | 0.05099 | 0.05099 | 0.05099 | 0.0 | 5.03 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 2.94 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.10 Other | | 0.08661 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 107 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 : 443216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443216 -389.01435 -389.01435 194.63734 217.97402 19.942336 345.99566 -389.01435 0 443300 -389.01676 -389.01676 19.786572 11.367071 30.041816 17.95083 -389.01676 0 443400 -389.01684 -389.01684 0.84830642 1.3600184 0.62870221 0.55619862 -389.01684 0 443500 -389.01684 -389.01684 0.67413073 0.60396959 0.88106186 0.53736075 -389.01684 0 443600 -389.01684 -389.01684 -0.019313406 0.013696892 -0.073240831 0.0016037206 -389.01684 0 443700 -389.01684 -389.01684 0.00025712051 -0.016719474 0.01576776 0.0017230755 -389.01684 0 443800 -389.01684 -389.01684 -7.9183902e-06 -4.8909891e-05 3.513991e-05 -9.9851893e-06 -389.01684 0 443900 -389.01684 -389.01684 4.0455461e-07 4.4265878e-06 -2.0673348e-06 -1.1455891e-06 -389.01684 0 443948 -389.01684 -389.01684 4.6907187e-09 -3.315039e-09 7.0776496e-09 1.0309545e-08 -389.01684 0 Loop time of 0.80054 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 = -389.014348601 -389.016844029 -389.016844029 Force two-norm initial, final = 0.504599 6.62345e-11 Force max component initial, final = 0.41832 1.80997e-11 Final line search alpha, max atom move = 1 1.80997e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68662 | 0.68662 | 0.68662 | 0.0 | 85.77 Neigh | 0.020725 | 0.020725 | 0.020725 | 0.0 | 2.59 Comm | 0.022637 | 0.022637 | 0.022637 | 0.0 | 2.83 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.10 Other | | 0.06962 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 443948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443948 -389.00895 -389.00895 143.24434 165.01125 10.906477 253.81528 -389.00895 0 444000 -389.01005 -389.01005 17.120204 -16.444879 44.730698 23.074794 -389.01005 0 444100 -389.01011 -389.01011 -3.7924643 -2.9387064 -1.8962879 -6.5423986 -389.01011 0 444200 -389.01012 -389.01012 -2.8590476 -0.60783219 -2.967768 -5.0015427 -389.01012 0 444300 -389.01012 -389.01012 -0.76092045 2.554583 -1.039625 -3.7977194 -389.01012 0 444400 -389.01013 -389.01013 0.30956871 -0.37379967 -0.041933522 1.3444393 -389.01013 0 444500 -389.01013 -389.01013 0.092203738 0.29975488 0.13816884 -0.16131251 -389.01013 0 444600 -389.01013 -389.01013 0.031484897 -0.034369011 0.078992327 0.049831375 -389.01013 0 444700 -389.01013 -389.01013 0.00059323443 0.0022865206 0.0015344301 -0.0020412475 -389.01013 0 444800 -389.01013 -389.01013 1.4134008e-05 3.3095269e-05 3.3176306e-05 -2.3869551e-05 -389.01013 0 444900 -389.01013 -389.01013 2.7523804e-07 -1.3729618e-06 1.4164403e-06 7.8223564e-07 -389.01013 0 445000 -389.01013 -389.01013 -3.0989031e-07 -3.4626399e-07 -2.1959793e-07 -3.63809e-07 -389.01013 0 445100 -389.01013 -389.01013 -2.8324125e-09 1.040084e-09 -3.9607838e-09 -5.5765378e-09 -389.01013 0 445124 -389.01013 -389.01013 -1.4209481e-09 6.0560999e-10 -1.8501397e-09 -3.0183147e-09 -389.01013 0 Loop time of 1.3306 on 1 procs for 1176 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 = -389.008947065 -389.010125497 -389.010125497 Force two-norm initial, final = 0.371891 7.41449e-12 Force max component initial, final = 0.307022 3.65094e-12 Final line search alpha, max atom move = 1 3.65094e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 84.72 Neigh | 0.048829 | 0.048829 | 0.048829 | 0.0 | 3.67 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 2.83 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.11 Other | | 0.1151 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 100 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 : 445124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445124 -389.00873 -389.00873 82.741557 95.173014 3.1407146 149.91094 -389.00873 0 445200 -389.00902 -389.00902 0.046237867 0.8259258 -0.68427603 -0.0029361692 -389.00902 0 445300 -389.00903 -389.00903 -0.013728114 1.3050094 -1.0659734 -0.2802203 -389.00903 0 445400 -389.00903 -389.00903 0.0057932748 0.0087294325 -0.0066943128 0.015344705 -389.00903 0 445500 -389.00903 -389.00903 -0.0009198644 -0.0027550696 -0.001025906 0.0010213824 -389.00903 0 445598 -389.00903 -389.00903 -2.5507078e-06 -2.8602746e-06 -2.6196647e-06 -2.1721841e-06 -389.00903 0 Loop time of 0.530775 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008731964 -389.009032741 -389.009032741 Force two-norm initial, final = 0.216721 8.80045e-09 Force max component initial, final = 0.181399 3.46144e-09 Final line search alpha, max atom move = 1 3.46144e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44662 | 0.44662 | 0.44662 | 0.0 | 84.15 Neigh | 0.022251 | 0.022251 | 0.022251 | 0.0 | 4.19 Comm | 0.015514 | 0.015514 | 0.015514 | 0.0 | 2.92 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.10 Other | | 0.04577 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 445598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445598 -389.01197 -389.01197 17.667427 15.713025 -3.7929189 41.082176 -389.01197 0 445600 -389.01197 -389.01197 -1.9139099 -1.285094 0.39505102 -4.8516866 -389.01197 0 445700 -389.01199 -389.01199 -0.026448043 -0.17334676 0.063529792 0.030472836 -389.01199 0 445800 -389.01199 -389.01199 0.0052432666 0.025625329 -0.0073746301 -0.0025208992 -389.01199 0 445900 -389.01199 -389.01199 0.00040887732 0.00052655659 0.00031410245 0.0003859729 -389.01199 0 445936 -389.01199 -389.01199 4.993085e-05 5.6948045e-05 4.3318378e-05 4.9526128e-05 -389.01199 0 Loop time of 0.350661 on 1 procs for 338 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01197145 -389.01198503 -389.01198503 Force two-norm initial, final = 0.0547513 1.08748e-07 Force max component initial, final = 0.0497205 6.89234e-08 Final line search alpha, max atom move = 1 6.89234e-08 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30596 | 0.30596 | 0.30596 | 0.0 | 87.25 Neigh | 0.0035198 | 0.0035198 | 0.0035198 | 0.0 | 1.00 Comm | 0.0096719 | 0.0096719 | 0.0096719 | 0.0 | 2.76 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.11 Other | | 0.03105 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 445936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445936 -389.01849 -389.01849 -47.285759 -64.502751 -9.3104034 -68.044122 -389.01849 0 446000 -389.01881 -389.01881 0.57997689 1.0393559 0.20519428 0.49538053 -389.01881 0 446100 -389.01881 -389.01881 -0.072167138 0.0015338361 -0.1255903 -0.092444952 -389.01881 0 446200 -389.01881 -389.01881 0.012923155 -0.023525668 -0.002134906 0.064430039 -389.01881 0 446300 -389.01881 -389.01881 -0.0062630988 -0.0072971919 -0.0073294113 -0.0041626931 -389.01881 0 446400 -389.01881 -389.01881 -0.00033545105 -0.00034216253 -0.00034317432 -0.0003210163 -389.01881 0 446500 -389.01881 -389.01881 5.049263e-09 2.1009824e-08 1.7848918e-08 -2.3710953e-08 -389.01881 0 446548 -389.01881 -389.01881 1.6617701e-08 7.0143408e-08 -4.5555803e-08 2.5265498e-08 -389.01881 0 Loop time of 0.641203 on 1 procs for 612 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 = -389.018489509 -389.01881312 -389.01881312 Force two-norm initial, final = 0.122361 1.15572e-10 Force max component initial, final = 0.0823534 8.48877e-11 Final line search alpha, max atom move = 1 8.48877e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5544 | 0.5544 | 0.5544 | 0.0 | 86.46 Neigh | 0.01229 | 0.01229 | 0.01229 | 0.0 | 1.92 Comm | 0.017776 | 0.017776 | 0.017776 | 0.0 | 2.77 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.11 Other | | 0.05593 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 446548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446548 -389.02957 -389.02957 -108.15114 -137.60858 -13.868788 -172.97605 -389.02957 0 446600 -389.03067 -389.03067 0.36536042 -1.541016 0.54238128 2.094716 -389.03067 0 446700 -389.03071 -389.03071 0.5244034 -0.08584533 0.80763992 0.85141563 -389.03071 0 446800 -389.03071 -389.03071 0.39266295 -0.076393715 0.3147501 0.93963247 -389.03071 0 446900 -389.03071 -389.03071 0.062322781 -1.8773531 0.23248741 1.8318341 -389.03071 0 447000 -389.03071 -389.03071 0.0038362404 -0.0054517583 0.0066431521 0.010317327 -389.03071 0 447100 -389.03071 -389.03071 2.0153234e-05 3.3634194e-05 1.5177702e-05 1.1647806e-05 -389.03071 0 447200 -389.03071 -389.03071 2.3730058e-06 2.3899892e-06 -6.3119843e-06 1.1041013e-05 -389.03071 0 447300 -389.03071 -389.03071 5.8640779e-09 -1.7123574e-08 -2.8116466e-09 3.7527454e-08 -389.03071 0 447400 -389.03071 -389.03071 8.2797558e-09 -2.8986833e-09 3.4548892e-08 -6.8109415e-09 -389.03071 0 447500 -389.03071 -389.03071 -3.9704652e-10 -3.7090881e-10 -7.8030543e-10 -3.9925308e-11 -389.03071 0 447505 -389.03071 -389.03071 3.2604316e-09 3.4953239e-09 4.095694e-09 2.1902771e-09 -389.03071 0 Loop time of 1.03413 on 1 procs for 957 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 = -389.029567338 -389.030713313 -389.030713313 Force two-norm initial, final = 0.278822 7.42769e-12 Force max component initial, final = 0.209323 4.95435e-12 Final line search alpha, max atom move = 1 4.95435e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88214 | 0.88214 | 0.88214 | 0.0 | 85.30 Neigh | 0.031296 | 0.031296 | 0.031296 | 0.0 | 3.03 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 2.85 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.10 Other | | 0.09007 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 447505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447505 -389.04754 -389.04754 -161.18699 -196.55032 -18.829637 -268.18103 -389.04754 0 447600 -389.0498 -389.0498 9.65357 3.4129977 16.406399 9.1413128 -389.0498 0 447700 -389.04984 -389.04984 0.15572466 0.57886211 -0.46785413 0.35616599 -389.04984 0 447800 -389.04984 -389.04984 0.29177546 0.50320359 0.31105599 0.061066796 -389.04984 0 447900 -389.04984 -389.04984 0.0017707644 0.0070829106 -0.014412655 0.012642037 -389.04984 0 448000 -389.04984 -389.04984 0.00054829063 0.0011157442 0.00027222261 0.00025690505 -389.04984 0 448100 -389.04984 -389.04984 0.00027277157 0.0002273446 0.00029030388 0.00030066625 -389.04984 0 448192 -389.04984 -389.04984 2.0730338e-06 6.2190305e-07 5.2118733e-06 3.8532498e-07 -389.04984 0 Loop time of 0.724884 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 = -389.047538692 -389.049836106 -389.049836106 Force two-norm initial, final = 0.416776 2.25907e-08 Force max component initial, final = 0.32444 6.30162e-09 Final line search alpha, max atom move = 1 6.30162e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61904 | 0.61904 | 0.61904 | 0.0 | 85.40 Neigh | 0.021137 | 0.021137 | 0.021137 | 0.0 | 2.92 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.86 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.10 Other | | 0.06313 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 448192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448192 -389.07497 -389.07497 -203.49138 -236.02674 -25.067093 -349.3803 -389.07497 0 448200 -389.07698 -389.07698 18.540446 -55.182184 -39.073276 149.8768 -389.07698 0 448300 -389.07835 -389.07835 10.331672 5.3331281 24.95767 0.70421752 -389.07835 0 448400 -389.07846 -389.07846 -1.7194227 -1.2045058 -2.7897834 -1.1639791 -389.07846 0 448500 -389.07846 -389.07846 0.27593918 0.12520848 0.3302977 0.37231136 -389.07846 0 448600 -389.07846 -389.07846 0.062530734 0.065164499 0.043849762 0.078577939 -389.07846 0 448700 -389.07846 -389.07846 0.19715024 0.19364242 0.13392267 0.26388563 -389.07846 0 448800 -389.07846 -389.07846 0.01988058 0.016249828 0.020769882 0.02262203 -389.07846 0 448900 -389.07846 -389.07846 0.00012721499 -0.0103756 0.00078492462 0.00997232 -389.07846 0 449000 -389.07846 -389.07846 -8.3043084e-09 3.9775218e-07 -2.2846449e-07 -1.9420061e-07 -389.07846 0 449099 -389.07846 -389.07846 7.3776775e-09 8.3317808e-09 6.0982483e-09 7.7030035e-09 -389.07846 0 Loop time of 0.965599 on 1 procs for 907 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 = -389.074970732 -389.078458037 -389.078458037 Force two-norm initial, final = 0.527517 2.44506e-11 Force max component initial, final = 0.422499 1.00724e-11 Final line search alpha, max atom move = 1 1.00724e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83233 | 0.83233 | 0.83233 | 0.0 | 86.20 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 2.05 Comm | 0.027069 | 0.027069 | 0.027069 | 0.0 | 2.80 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.10 Other | | 0.0853 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 449099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449099 -389.1135 -389.1135 -231.8554 -251.93318 -32.555867 -411.07716 -389.1135 0 449100 -389.11359 -389.11359 77.883215 64.926388 208.45434 -39.731082 -389.11359 0 449200 -389.11776 -389.11776 -5.3698224 -13.559062 -3.9201294 1.3697241 -389.11776 0 449300 -389.11784 -389.11784 2.6276621 4.6359885 1.3887076 1.8582902 -389.11784 0 449400 -389.11785 -389.11785 1.319339 0.77547742 2.2228493 0.95969026 -389.11785 0 449500 -389.11786 -389.11786 -1.6173385 -2.6822493 -1.3523811 -0.81738504 -389.11786 0 449600 -389.11786 -389.11786 -0.77023716 -0.26508063 -0.81915462 -1.2264762 -389.11786 0 449700 -389.11786 -389.11786 -0.021706659 -0.0056490939 -0.034633616 -0.024837267 -389.11786 0 449710 -389.11786 -389.11786 -0.039719781 -0.025414343 -0.041014849 -0.052730151 -389.11786 0 Loop time of 0.707896 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 = -389.113502808 -389.117857428 -389.117857428 Force two-norm initial, final = 0.602985 0.00010419 Force max component initial, final = 0.496858 6.37344e-05 Final line search alpha, max atom move = 1 6.37344e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58066 | 0.58066 | 0.58066 | 0.0 | 82.03 Neigh | 0.045757 | 0.045757 | 0.045757 | 0.0 | 6.46 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 2.98 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.10 Other | | 0.05951 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 92 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 : 449710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449710 -389.16266 -389.16266 -242.82993 -242.81308 -39.455721 -446.22099 -389.16266 0 449800 -389.16715 -389.16715 27.068838 -7.8018871 45.956726 43.051674 -389.16715 0 449900 -389.16723 -389.16723 -2.097151 -4.6555336 0.31165635 -1.9475758 -389.16723 0 450000 -389.16724 -389.16724 -2.9639654 -5.959923 0.46219932 -3.3941726 -389.16724 0 450100 -389.16726 -389.16726 -1.8543682 -2.7346936 -1.1960639 -1.6323471 -389.16726 0 450200 -389.16726 -389.16726 -0.070430673 0.14445402 -0.10869225 -0.24705379 -389.16726 0 450300 -389.16726 -389.16726 0.30612667 0.37415433 0.27524552 0.26898015 -389.16726 0 450400 -389.16726 -389.16726 -0.0070391954 -0.0063488535 -0.060603803 0.04583507 -389.16726 0 450500 -389.16726 -389.16726 -0.0034480433 -0.0050249531 -0.0050656443 -0.00025353248 -389.16726 0 450557 -389.16726 -389.16726 -0.027149388 -0.024986241 -0.025322915 -0.031139007 -389.16726 0 Loop time of 0.941657 on 1 procs for 847 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 = -389.16266349 -389.167257445 -389.167257445 Force two-norm initial, final = 0.63546 5.72517e-05 Force max component initial, final = 0.539037 3.76178e-05 Final line search alpha, max atom move = 1 3.76178e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77457 | 0.77457 | 0.77457 | 0.0 | 82.26 Neigh | 0.058879 | 0.058879 | 0.058879 | 0.0 | 6.25 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.99 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.079 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450557 -389.21919 -389.21919 -235.11454 -212.35533 -43.02207 -449.96621 -389.21919 0 450600 -389.22295 -389.22295 23.317443 19.081087 10.926771 39.94447 -389.22295 0 450700 -389.22334 -389.22334 -2.3286746 -1.2985752 2.0626027 -7.7500514 -389.22334 0 450800 -389.22335 -389.22335 0.52676209 1.225829 0.15193415 0.20252315 -389.22335 0 450900 -389.22335 -389.22335 0.78323511 1.0155232 0.8369719 0.49721021 -389.22335 0 451000 -389.22335 -389.22335 0.0071929788 0.0079683843 0.0097645666 0.0038459856 -389.22335 0 451100 -389.22335 -389.22335 3.0329338e-05 2.9602017e-05 3.3801823e-05 2.7584173e-05 -389.22335 0 451200 -389.22335 -389.22335 -3.9837138e-10 2.4064524e-08 7.8579677e-08 -1.0383931e-07 -389.22335 0 451284 -389.22335 -389.22335 3.9651106e-09 3.7245571e-09 3.8166255e-09 4.3541492e-09 -389.22335 0 Loop time of 0.783539 on 1 procs for 727 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219191586 -389.223345754 -389.223345754 Force two-norm initial, final = 0.622426 9.19988e-12 Force max component initial, final = 0.543262 5.25737e-12 Final line search alpha, max atom move = 1 5.25737e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65805 | 0.65805 | 0.65805 | 0.0 | 83.98 Neigh | 0.035227 | 0.035227 | 0.035227 | 0.0 | 4.50 Comm | 0.022809 | 0.022809 | 0.022809 | 0.0 | 2.91 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.10 Other | | 0.06649 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 451284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451284 -389.27749 -389.27749 -212.34586 -170.08206 -42.381548 -424.57396 -389.27749 0 451300 -389.27994 -389.27994 26.179671 41.893922 42.624363 -5.9792708 -389.27994 0 451400 -389.28074 -389.28074 8.9141179 9.2245633 4.8725812 12.645209 -389.28074 0 451500 -389.28075 -389.28075 1.0985204 0.44175704 2.1086894 0.7451147 -389.28075 0 451600 -389.28075 -389.28075 1.9210655 1.7602163 0.71965125 3.2833289 -389.28075 0 451700 -389.28075 -389.28075 -0.062201206 -0.048530811 -0.088425423 -0.049647386 -389.28075 0 451800 -389.28075 -389.28075 -0.030888352 0.0057099078 -0.061734104 -0.036640861 -389.28075 0 451900 -389.28075 -389.28075 -0.005684879 0.00062312798 0.0033101016 -0.020987866 -389.28075 0 452000 -389.28075 -389.28075 0.0059936252 0.0070409675 0.0065441919 0.0043957163 -389.28075 0 452100 -389.28075 -389.28075 8.2172435e-05 0.00013565204 7.6598383e-05 3.4266878e-05 -389.28075 0 452200 -389.28075 -389.28075 2.6624263e-07 -8.6444993e-08 8.0369645e-07 8.1476436e-08 -389.28075 0 452300 -389.28075 -389.28075 5.797961e-09 8.7733618e-09 -3.0546575e-09 1.1675179e-08 -389.28075 0 452400 -389.28075 -389.28075 1.6506389e-09 1.2589704e-10 3.8178698e-09 1.00815e-09 -389.28075 0 452423 -389.28075 -389.28075 1.6098005e-08 1.4665505e-08 1.9227862e-08 1.4400649e-08 -389.28075 0 Loop time of 1.22204 on 1 procs for 1139 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 = -389.277490714 -389.280748617 -389.280748617 Force two-norm initial, final = 0.571598 3.55371e-11 Force max component initial, final = 0.512348 2.31903e-11 Final line search alpha, max atom move = 1 2.31903e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 85.07 Neigh | 0.039293 | 0.039293 | 0.039293 | 0.0 | 3.22 Comm | 0.035505 | 0.035505 | 0.035505 | 0.0 | 2.91 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.02 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.10 Other | | 0.1061 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 452423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452423 -389.3309 -389.3309 -179.55997 -126.2858 -37.301992 -375.09212 -389.3309 0 452500 -389.33301 -389.33301 -1.4856174 11.525898 -2.7687636 -13.213987 -389.33301 0 452600 -389.3331 -389.3331 -0.52862341 -0.76369616 -0.40891645 -0.41325764 -389.3331 0 452700 -389.3331 -389.3331 -0.29698307 -0.1921771 -0.34185344 -0.35691867 -389.3331 0 452800 -389.3331 -389.3331 -0.23034039 -0.28949372 -0.096248041 -0.30527942 -389.3331 0 452900 -389.3331 -389.3331 0.39234007 0.43343895 0.36530073 0.37828053 -389.3331 0 453000 -389.3331 -389.3331 -0.0018236709 -0.062585068 0.030913564 0.02620049 -389.3331 0 453100 -389.3331 -389.3331 0.0014809331 -0.029043301 0.043595579 -0.010109478 -389.3331 0 453200 -389.3331 -389.3331 -0.0037910401 -0.0038870629 -0.003649378 -0.0038366794 -389.3331 0 453300 -389.3331 -389.3331 2.3761288e-06 4.2028596e-06 -2.3888787e-06 5.3144054e-06 -389.3331 0 453371 -389.3331 -389.3331 2.7957311e-07 2.2933952e-07 1.7729165e-07 4.3208817e-07 -389.3331 0 Loop time of 1.05445 on 1 procs for 948 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 = -389.330895611 -389.333100307 -389.333100307 Force two-norm initial, final = 0.493155 1.03113e-08 Force max component initial, final = 0.452443 2.90729e-09 Final line search alpha, max atom move = 1 2.90729e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90174 | 0.90174 | 0.90174 | 0.0 | 85.52 Neigh | 0.026546 | 0.026546 | 0.026546 | 0.0 | 2.52 Comm | 0.030366 | 0.030366 | 0.030366 | 0.0 | 2.88 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.10 Other | | 0.09455 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 453371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453371 -389.37304 -389.37304 -140.34224 -86.095578 -27.863276 -307.06786 -389.37304 0 453400 -389.3741 -389.3741 24.858316 6.2997514 46.294593 21.980604 -389.3741 0 453500 -389.37427 -389.37427 -4.1067165 -2.7825343 -4.1973967 -5.3402184 -389.37427 0 453600 -389.37427 -389.37427 1.6606231 2.1353699 2.4606951 0.38580422 -389.37427 0 453683 -389.37427 -389.37427 -0.061829151 -0.060875529 -0.064994095 -0.059617829 -389.37427 0 Loop time of 0.388883 on 1 procs for 312 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373036638 -389.374273254 -389.374273254 Force two-norm initial, final = 0.394984 0.000151234 Force max component initial, final = 0.370265 7.83452e-05 Final line search alpha, max atom move = 1 7.83452e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30056 | 0.30056 | 0.30056 | 0.0 | 77.29 Neigh | 0.043639 | 0.043639 | 0.043639 | 0.0 | 11.22 Comm | 0.012708 | 0.012708 | 0.012708 | 0.0 | 3.27 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.09 Other | | 0.03156 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 87 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 : 453683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453683 -389.39892 -389.39892 -98.924288 -54.950634 -15.481356 -226.34087 -389.39892 0 453700 -389.39931 -389.39931 -6.6234669 -3.8205105 -5.0743819 -10.975508 -389.39931 0 453800 -389.39943 -389.39943 0.37219151 5.2725517 -4.5044168 0.34843966 -389.39943 0 453900 -389.39943 -389.39943 0.4340194 0.75344101 0.23219807 0.31641912 -389.39943 0 454000 -389.39943 -389.39943 0.12811798 0.0054280649 0.1045018 0.27442406 -389.39943 0 454100 -389.39943 -389.39943 0.017291595 0.066804978 0.030228459 -0.045158652 -389.39943 0 454200 -389.39943 -389.39943 -0.081678303 -0.0028395679 0.063681919 -0.30587726 -389.39943 0 454300 -389.39943 -389.39943 -0.0019964874 -0.033785122 0.076648659 -0.048852999 -389.39943 0 454400 -389.39943 -389.39943 -0.0015997502 -0.0018002587 -0.00098932947 -0.0020096623 -389.39943 0 454500 -389.39943 -389.39943 3.425272e-07 -1.9071091e-05 1.2748917e-05 7.3497561e-06 -389.39943 0 454600 -389.39943 -389.39943 -8.4550359e-09 -2.4494374e-09 -4.7583698e-09 -1.81573e-08 -389.39943 0 454679 -389.39943 -389.39943 4.477953e-08 2.0367584e-08 4.8519845e-08 6.5451162e-08 -389.39943 0 Loop time of 1.09391 on 1 procs for 996 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 = -389.398918801 -389.399432208 -389.399432208 Force two-norm initial, final = 0.285526 1.03526e-10 Force max component initial, final = 0.272854 7.89099e-11 Final line search alpha, max atom move = 1 7.89099e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93308 | 0.93308 | 0.93308 | 0.0 | 85.30 Neigh | 0.031219 | 0.031219 | 0.031219 | 0.0 | 2.85 Comm | 0.031525 | 0.031525 | 0.031525 | 0.0 | 2.88 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.09 Other | | 0.09684 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 454679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454679 -389.4055 -389.4055 -55.277341 -30.77755 -1.6205028 -133.43397 -389.4055 0 454700 -389.40559 -389.40559 -4.4173964 -1.5559557 0.10547812 -11.801712 -389.40559 0 454800 -389.40561 -389.40561 -0.38498279 -1.2142382 0.3105051 -0.25121528 -389.40561 0 454900 -389.40561 -389.40561 0.0033149987 -0.017076461 0.00033070496 0.026690752 -389.40561 0 455000 -389.40561 -389.40561 9.6819308e-06 6.5650644e-06 -5.7659063e-05 8.0139791e-05 -389.40561 0 455100 -389.40561 -389.40561 3.2493225e-08 4.5150297e-07 -1.2397859e-07 -2.3004471e-07 -389.40561 0 455177 -389.40561 -389.40561 -7.7204569e-09 -8.3365521e-09 -9.0891563e-09 -5.7356623e-09 -389.40561 0 Loop time of 0.534284 on 1 procs for 498 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 = -389.40550491 -389.405614604 -389.405614604 Force two-norm initial, final = 0.165801 1.82733e-11 Force max component initial, final = 0.160827 1.09536e-11 Final line search alpha, max atom move = 1 1.09536e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45596 | 0.45596 | 0.45596 | 0.0 | 85.34 Neigh | 0.016078 | 0.016078 | 0.016078 | 0.0 | 3.01 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 2.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.04644 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 455177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455177 -389.39182 -389.39182 -7.9979851 -4.7092029 12.468438 -31.753191 -389.39182 0 455200 -389.39189 -389.39189 2.3963188 5.3666286 3.1656635 -1.3433357 -389.39189 0 455300 -389.39189 -389.39189 0.08485999 0.12758738 -0.013897733 0.14089032 -389.39189 0 455400 -389.39189 -389.39189 5.2131114e-05 5.0602836e-05 6.0663189e-05 4.5127318e-05 -389.39189 0 455500 -389.39189 -389.39189 9.7145519e-07 1.0454123e-06 9.469745e-07 9.2197874e-07 -389.39189 0 455600 -389.39189 -389.39189 -3.1660608e-08 -9.7759286e-08 -6.7096481e-08 6.9873944e-08 -389.39189 0 455639 -389.39189 -389.39189 -2.3885505e-10 5.7885983e-10 2.3089866e-10 -1.5263236e-09 -389.39189 0 Loop time of 0.496682 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 = -389.391819874 -389.391893137 -389.391893137 Force two-norm initial, final = 0.0532635 3.34472e-12 Force max component initial, final = 0.0382685 1.83956e-12 Final line search alpha, max atom move = 1 1.83956e-12 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42856 | 0.42856 | 0.42856 | 0.0 | 86.29 Neigh | 0.0092919 | 0.0092919 | 0.0092919 | 0.0 | 1.87 Comm | 0.013855 | 0.013855 | 0.013855 | 0.0 | 2.79 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.10 Other | | 0.04438 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 455639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455639 -389.35921 -389.35921 41.091408 26.167667 25.242876 71.863681 -389.35921 0 455700 -389.35961 -389.35961 1.4850229 1.9510205 1.4020127 1.1020355 -389.35961 0 455800 -389.35962 -389.35962 -0.41320334 -0.42014703 -0.49232594 -0.32713705 -389.35962 0 455900 -389.35962 -389.35962 -0.15658831 -0.18003192 -0.11642286 -0.17331015 -389.35962 0 456000 -389.35962 -389.35962 -0.016744634 -0.025130763 -0.013958834 -0.011144306 -389.35962 0 456081 -389.35962 -389.35962 0.0038361979 0.0040924267 0.0030047045 0.0044114625 -389.35962 0 Loop time of 0.503653 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 = -389.359206016 -389.359620179 -389.359620179 Force two-norm initial, final = 0.119008 8.9665e-06 Force max component initial, final = 0.0866088 5.31656e-06 Final line search alpha, max atom move = 1 5.31656e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42465 | 0.42465 | 0.42465 | 0.0 | 84.31 Neigh | 0.019042 | 0.019042 | 0.019042 | 0.0 | 3.78 Comm | 0.014845 | 0.014845 | 0.014845 | 0.0 | 2.95 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04452 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 456081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456081 -389.31136 -389.31136 89.006126 60.303274 35.242805 171.4723 -389.31136 0 456100 -389.31232 -389.31232 -10.716237 -2.1865187 -17.358393 -12.603798 -389.31232 0 456200 -389.31244 -389.31244 9.0727048 9.2124705 -2.8264746 20.832118 -389.31244 0 456300 -389.31244 -389.31244 0.0068279231 -0.013911837 0.014011841 0.020383765 -389.31244 0 456400 -389.31244 -389.31244 0.054048347 0.021634533 0.07283216 0.067678347 -389.31244 0 456500 -389.31244 -389.31244 -0.015407121 0.021297887 -0.073831361 0.0063121118 -389.31244 0 456600 -389.31244 -389.31244 -4.775342e-05 -4.9573383e-05 -0.00076746531 0.00067377843 -389.31244 0 456700 -389.31244 -389.31244 -7.2890085e-07 4.5667419e-06 -2.3716236e-05 1.6962792e-05 -389.31244 0 456800 -389.31244 -389.31244 -3.8476688e-09 -1.3230434e-07 9.8004668e-08 2.2756665e-08 -389.31244 0 456900 -389.31244 -389.31244 -1.0325029e-08 -1.1903024e-08 -9.3805773e-09 -9.6914854e-09 -389.31244 0 456916 -389.31244 -389.31244 2.2267075e-09 2.2599967e-09 5.574227e-09 -1.154101e-09 -389.31244 0 Loop time of 0.943781 on 1 procs for 835 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 = -389.311357456 -389.312443128 -389.312443128 Force two-norm initial, final = 0.245034 1.0275e-11 Force max component initial, final = 0.206673 6.71986e-12 Final line search alpha, max atom move = 1 6.71986e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80726 | 0.80726 | 0.80726 | 0.0 | 85.53 Neigh | 0.023122 | 0.023122 | 0.023122 | 0.0 | 2.45 Comm | 0.026866 | 0.026866 | 0.026866 | 0.0 | 2.85 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.10 Other | | 0.08539 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 456916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456916 -389.25385 -389.25385 135.71819 101.48227 42.156728 263.51558 -389.25385 0 457000 -389.2558 -389.2558 -3.9417406 -16.836299 6.4105688 -1.3994921 -389.2558 0 457100 -389.25585 -389.25585 0.41901683 -0.093092668 1.7708597 -0.42071651 -389.25585 0 457200 -389.25585 -389.25585 0.31683829 0.40262514 0.339094 0.20879573 -389.25585 0 457300 -389.25585 -389.25585 0.012776847 -0.0056103393 0.071912935 -0.027972053 -389.25585 0 457400 -389.25585 -389.25585 0.0032795862 0.00087835074 -0.0011335653 0.010093973 -389.25585 0 457412 -389.25585 -389.25585 0.0010604162 0.00030890238 -0.0027722869 0.0056446331 -389.25585 0 Loop time of 0.552386 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 = energy tolerance Energy initial, next-to-last, final = -389.25384609 -389.255847761 -389.255847761 Force two-norm initial, final = 0.367103 7.66232e-06 Force max component initial, final = 0.31767 6.80415e-06 Final line search alpha, max atom move = 1 6.80415e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45709 | 0.45709 | 0.45709 | 0.0 | 82.75 Neigh | 0.031631 | 0.031631 | 0.031631 | 0.0 | 5.73 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 2.96 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.10 Other | | 0.04664 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 457412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457412 -389.21295 -389.21295 170.86052 64.327534 106.16984 342.08418 -389.21295 0 457500 -389.21473 -389.21473 2.2720924 10.502913 -3.5463238 -0.14031152 -389.21473 0 457600 -389.21478 -389.21478 -2.5795099 5.4353319 -10.129672 -3.0441897 -389.21478 0 457700 -389.21478 -389.21478 0.57689338 0.60167914 1.0472015 0.081799515 -389.21478 0 457800 -389.21478 -389.21478 0.046701303 -0.19885161 0.20573192 0.1332236 -389.21478 0 457900 -389.21478 -389.21478 0.077277942 0.056896255 0.057181484 0.11775609 -389.21478 0 457943 -389.21478 -389.21478 -0.012981205 -0.0013087495 -0.0030630315 -0.034571833 -389.21478 0 Loop time of 0.625535 on 1 procs for 531 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 = -389.212951456 -389.214779556 -389.214779556 Force two-norm initial, final = 0.44987 4.23609e-05 Force max component initial, final = 0.412504 4.16841e-05 Final line search alpha, max atom move = 1 4.16841e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50556 | 0.50556 | 0.50556 | 0.0 | 80.82 Neigh | 0.047445 | 0.047445 | 0.047445 | 0.0 | 7.58 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 3.04 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.10 Other | | 0.05278 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 98 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 : 457943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457943 -389.15063 -389.15063 202.62746 171.0635 56.225801 380.59309 -389.15063 0 458000 -389.15436 -389.15436 -5.9858996 6.2422161 -18.995933 -5.203982 -389.15436 0 458100 -389.15454 -389.15454 -2.5816747 2.9451388 -7.3769509 -3.3132121 -389.15454 0 458200 -389.15454 -389.15454 0.27114086 -0.24624953 1.0304764 0.02919574 -389.15454 0 458300 -389.15454 -389.15454 -1.5054767 -3.7205569 -0.63233934 -0.16353376 -389.15454 0 458400 -389.15454 -389.15454 -0.0020329391 0.012448679 -0.0095039109 -0.0090435852 -389.15454 0 458500 -389.15454 -389.15454 -0.0014322348 2.3812129e-05 -0.0029938545 -0.001326662 -389.15454 0 458600 -389.15454 -389.15454 -0.00042125746 -0.00034835847 -0.00048390945 -0.00043150447 -389.15454 0 458700 -389.15454 -389.15454 -2.5583615e-08 1.8678575e-07 2.3807651e-07 -5.016131e-07 -389.15454 0 458800 -389.15454 -389.15454 6.3823839e-09 2.5287492e-09 5.6100523e-09 1.100835e-08 -389.15454 0 458860 -389.15454 -389.15454 -4.6234715e-09 -7.638447e-09 -5.4647561e-09 -7.6721145e-10 -389.15454 0 Loop time of 0.998833 on 1 procs for 917 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 = -389.150629436 -389.154542864 -389.154542864 Force two-norm initial, final = 0.533042 1.37484e-11 Force max component initial, final = 0.459099 9.21816e-12 Final line search alpha, max atom move = 1 9.21816e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84325 | 0.84325 | 0.84325 | 0.0 | 84.42 Neigh | 0.039423 | 0.039423 | 0.039423 | 0.0 | 3.95 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.88 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.09 Other | | 0.08631 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 81 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 : 458860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458860 -389.09594 -389.09594 234.09801 216.12933 53.30944 432.85526 -389.09594 0 458900 -389.10034 -389.10034 -7.5532563 6.7956129 -21.458757 -7.9966244 -389.10034 0 459000 -389.10077 -389.10077 -0.12371568 -1.0813554 -0.20105931 0.91126771 -389.10077 0 459100 -389.10077 -389.10077 0.11884466 -0.59334395 0.055427829 0.89445009 -389.10077 0 459200 -389.10077 -389.10077 0.059425041 0.052587393 0.067074951 0.058612778 -389.10077 0 459300 -389.10077 -389.10077 0.0058397971 0.026728633 -0.019987773 0.010778532 -389.10077 0 459348 -389.10077 -389.10077 -0.01045937 -0.011049975 -0.011737076 -0.0085910605 -389.10077 0 Loop time of 0.528853 on 1 procs for 488 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.095936461 -389.100770616 -389.100770616 Force two-norm initial, final = 0.610809 2.21503e-05 Force max component initial, final = 0.52239 1.41756e-05 Final line search alpha, max atom move = 1 1.41756e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45014 | 0.45014 | 0.45014 | 0.0 | 85.12 Neigh | 0.017029 | 0.017029 | 0.017029 | 0.0 | 3.22 Comm | 0.01512 | 0.01512 | 0.01512 | 0.0 | 2.86 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.11 Other | | 0.0459 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 459348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459348 -389.05317 -389.05317 249.22895 248.3628 46.175498 453.14856 -389.05317 0 459400 -389.05785 -389.05785 37.715286 114.31204 -70.53797 69.371789 -389.05785 0 459500 -389.05829 -389.05829 -0.43606394 -0.6993829 0.12486109 -0.73367003 -389.05829 0 459600 -389.05829 -389.05829 -0.89990106 -0.50699897 -0.30889822 -1.883806 -389.05829 0 459700 -389.05829 -389.05829 -0.3640209 -4.7920916 2.8938617 0.80616722 -389.05829 0 459800 -389.05829 -389.05829 0.20630247 -0.15059602 0.7320719 0.037431538 -389.05829 0 459900 -389.05829 -389.05829 0.29170959 0.33043832 0.18492417 0.35976627 -389.05829 0 460000 -389.05829 -389.05829 0.11059135 0.084004983 0.15567305 0.092096005 -389.05829 0 460100 -389.05829 -389.05829 -0.075930859 -0.1498069 -0.12378698 0.0458013 -389.05829 0 460200 -389.05829 -389.05829 -0.026554849 -0.10764407 0.073784211 -0.045804689 -389.05829 0 460300 -389.05829 -389.05829 0.0032057542 -0.020447598 0.042095386 -0.012030526 -389.05829 0 460400 -389.05829 -389.05829 0.0037123608 0.004171653 0.003493302 0.0034721275 -389.05829 0 460500 -389.05829 -389.05829 0.00013019359 0.00015762683 0.00017340476 5.9549173e-05 -389.05829 0 460600 -389.05829 -389.05829 5.1971663e-09 1.3929579e-08 -9.8130781e-08 9.9792701e-08 -389.05829 0 460602 -389.05829 -389.05829 7.0704443e-08 6.8881055e-08 9.7207407e-08 4.6024867e-08 -389.05829 0 Loop time of 1.41241 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053168553 -389.058289459 -389.058289459 Force two-norm initial, final = 0.646744 1.70231e-10 Force max component initial, final = 0.547198 1.17485e-10 Final line search alpha, max atom move = 1 1.17485e-10 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 84.98 Neigh | 0.044385 | 0.044385 | 0.044385 | 0.0 | 3.14 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 2.88 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.02 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.10 Other | | 0.1255 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 460602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460602 -389.02451 -389.02451 243.55747 258.74145 36.277053 435.65391 -389.02451 0 460700 -389.02898 -389.02898 -5.1746652 24.132759 -51.098531 11.441776 -389.02898 0 460800 -389.02905 -389.02905 -0.35345879 -0.53089972 -0.44493313 -0.084543511 -389.02905 0 460900 -389.02905 -389.02905 -0.011554776 0.13716259 -0.076569867 -0.095257047 -389.02905 0 460988 -389.02905 -389.02905 -0.010818993 -0.011833635 -0.010018999 -0.010604345 -389.02905 0 Loop time of 0.417713 on 1 procs for 386 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 = -389.024514334 -389.029048818 -389.029048818 Force two-norm initial, final = 0.630005 2.27729e-05 Force max component initial, final = 0.526411 1.43053e-05 Final line search alpha, max atom move = 1 1.43053e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34615 | 0.34615 | 0.34615 | 0.0 | 82.87 Neigh | 0.023632 | 0.023632 | 0.023632 | 0.0 | 5.66 Comm | 0.012474 | 0.012474 | 0.012474 | 0.0 | 2.99 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.10 Other | | 0.03498 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 54 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 : 460988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460988 -389.00874 -389.00874 215.48881 241.28701 25.276061 379.90335 -389.00874 0 461000 -389.01079 -389.01079 0.43961817 -4.8233467 -0.57753869 6.7197398 -389.01079 0 461100 -389.01193 -389.01193 1.3395785 -3.1348811 6.3888357 0.76478087 -389.01193 0 461200 -389.01196 -389.01196 -1.6506397 -4.0420716 -1.2305943 0.32074664 -389.01196 0 461300 -389.01197 -389.01197 -1.7625117 -3.219312 -0.37157206 -1.6966512 -389.01197 0 461400 -389.01197 -389.01197 0.052151905 0.080643729 0.033496061 0.042315926 -389.01197 0 461500 -389.01197 -389.01197 -0.0013064421 0.0048669358 -0.0096865558 0.00090029361 -389.01197 0 461600 -389.01197 -389.01197 -0.00034045814 0.0028363907 -0.0055180006 0.0016602355 -389.01197 0 461676 -389.01197 -389.01197 -3.0313732e-05 0.00031154537 -0.00030711763 -9.5368944e-05 -389.01197 0 Loop time of 0.789244 on 1 procs for 688 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 = -389.008739035 -389.011969225 -389.011969225 Force two-norm initial, final = 0.556732 1.19557e-06 Force max component initial, final = 0.45934 3.76825e-07 Final line search alpha, max atom move = 1 3.76825e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64258 | 0.64258 | 0.64258 | 0.0 | 81.42 Neigh | 0.055641 | 0.055641 | 0.055641 | 0.0 | 7.05 Comm | 0.023894 | 0.023894 | 0.023894 | 0.0 | 3.03 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.09 Other | | 0.06628 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461676 -389.00228 -389.00228 167.60254 195.76465 14.478389 292.56458 -389.00228 0 461700 -389.00367 -389.00367 -23.119408 -6.9058083 29.531909 -91.984326 -389.00367 0 461800 -389.00401 -389.00401 -25.626943 -36.666619 -12.447537 -27.766674 -389.00401 0 461900 -389.00401 -389.00401 -0.66011613 -0.49840627 -1.4877559 0.0058137686 -389.00401 0 462000 -389.00402 -389.00402 -0.45284273 0.11850909 -0.9830651 -0.49397218 -389.00402 0 462100 -389.00402 -389.00402 0.06016271 0.061647635 0.048783583 0.07005691 -389.00402 0 462200 -389.00402 -389.00402 0.035920156 0.018867485 0.026211655 0.062681329 -389.00402 0 462300 -389.00402 -389.00402 0.030180551 0.044516593 0.04527667 0.00074839095 -389.00402 0 462400 -389.00402 -389.00402 -0.12461724 0.087881118 -0.24513341 -0.21659942 -389.00402 0 462500 -389.00402 -389.00402 -0.0014013073 -0.0015040587 -0.0013154403 -0.0013844229 -389.00402 0 462600 -389.00402 -389.00402 -4.9986695e-05 -9.9322508e-05 -6.2087555e-05 1.1449979e-05 -389.00402 0 462700 -389.00402 -389.00402 -8.0790725e-06 -8.4813711e-06 3.9528058e-07 -1.6151127e-05 -389.00402 0 462800 -389.00402 -389.00402 4.1842583e-06 4.6444261e-06 3.7610504e-06 4.1472983e-06 -389.00402 0 462900 -389.00402 -389.00402 2.6389774e-08 1.9173442e-08 2.5918906e-08 3.4076975e-08 -389.00402 0 463000 -389.00402 -389.00402 4.5208558e-09 7.2210779e-09 -2.2307849e-09 8.5722745e-09 -389.00402 0 463100 -389.00402 -389.00402 -3.2615606e-08 -1.1201397e-08 -3.5639617e-08 -5.1005804e-08 -389.00402 0 463129 -389.00402 -389.00402 -1.9694934e-10 1.7862359e-09 -8.3256594e-10 -1.5445179e-09 -389.00402 0 Loop time of 1.62532 on 1 procs for 1453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002279901 -389.00401709 -389.00401709 Force two-norm initial, final = 0.433586 3.86264e-12 Force max component initial, final = 0.353935 2.16148e-12 Final line search alpha, max atom move = 1 2.16148e-12 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3856 | 1.3856 | 1.3856 | 0.0 | 85.25 Neigh | 0.048073 | 0.048073 | 0.048073 | 0.0 | 2.96 Comm | 0.046429 | 0.046429 | 0.046429 | 0.0 | 2.86 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.02 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.10 Other | | 0.1432 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 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 : 463129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463129 -389.00132 -389.00132 108.33596 130.30897 5.0571901 189.64173 -389.00132 0 463200 -389.0019 -389.0019 -1.0730528 -1.8470931 -3.1484361 1.7763709 -389.0019 0 463300 -389.00193 -389.00193 -2.0752759 -1.4575396 -2.1156978 -2.6525904 -389.00193 0 463400 -389.00193 -389.00193 -0.91805738 -1.1730648 -0.6535956 -0.92751179 -389.00193 0 463500 -389.00193 -389.00193 0.0052595314 -0.0019351461 0.023231385 -0.005517645 -389.00193 0 463600 -389.00193 -389.00193 -0.005800566 0.0066259541 -0.0077945172 -0.016233135 -389.00193 0 463700 -389.00193 -389.00193 -0.00029950616 -0.00049813563 -0.00029345207 -0.00010693077 -389.00193 0 463800 -389.00193 -389.00193 -3.7065233e-07 -1.4841159e-06 -3.7706449e-07 7.4922345e-07 -389.00193 0 463900 -389.00193 -389.00193 -8.1822483e-09 4.0912662e-09 -1.5971374e-08 -1.2666637e-08 -389.00193 0 463983 -389.00193 -389.00193 5.3473584e-10 5.7318097e-09 -5.6224372e-09 1.4948351e-09 -389.00193 0 Loop time of 0.937826 on 1 procs for 854 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 = -389.001323279 -389.00192837 -389.00192837 Force two-norm initial, final = 0.281947 1.33998e-11 Force max component initial, final = 0.229518 6.93805e-12 Final line search alpha, max atom move = 1 6.93805e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79899 | 0.79899 | 0.79899 | 0.0 | 85.20 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 3.22 Comm | 0.026541 | 0.026541 | 0.026541 | 0.0 | 2.83 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.10 Other | | 0.08097 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 463983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463983 -389.0034 -389.0034 43.158556 52.444237 -3.3501324 80.381563 -389.0034 0 464000 -389.00343 -389.00343 -0.43811484 -0.93240066 0.034238704 -0.41618257 -389.00343 0 464100 -389.00345 -389.00345 -0.50903858 -1.3592776 -0.021432612 -0.14640549 -389.00345 0 464200 -389.00345 -389.00345 -1.0708609 -0.89512631 -1.5659391 -0.75151734 -389.00345 0 464300 -389.00345 -389.00345 -0.36572008 -0.020743848 -0.42618761 -0.6502288 -389.00345 0 464400 -389.00345 -389.00345 -0.0180625 -0.014773707 -0.018727209 -0.020686583 -389.00345 0 464500 -389.00345 -389.00345 -0.0012238662 -0.0011564729 -0.001249282 -0.0012658437 -389.00345 0 464600 -389.00345 -389.00345 -0.00032960364 -0.00025855805 -0.00041092005 -0.00031933281 -389.00345 0 464700 -389.00345 -389.00345 3.2937511e-05 3.4673111e-05 3.4175906e-05 2.9963517e-05 -389.00345 0 464800 -389.00345 -389.00345 -1.5063434e-08 -4.1294312e-08 5.1256076e-09 -9.0215988e-09 -389.00345 0 464864 -389.00345 -389.00345 -3.9811862e-09 -4.7450921e-09 -6.4951733e-09 -7.0329315e-10 -389.00345 0 Loop time of 0.957033 on 1 procs for 881 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 = -389.003397675 -389.003452866 -389.003452866 Force two-norm initial, final = 0.116663 1.03754e-11 Force max component initial, final = 0.0973079 7.864e-12 Final line search alpha, max atom move = 1 7.864e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83569 | 0.83569 | 0.83569 | 0.0 | 87.32 Neigh | 0.009542 | 0.009542 | 0.009542 | 0.0 | 1.00 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 2.72 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.10 Other | | 0.08471 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 464864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464864 -389.00767 -389.00767 -23.904811 -30.24542 -10.739654 -30.729358 -389.00767 0 464900 -389.00779 -389.00779 6.8892607 -1.4380387 11.470923 10.634898 -389.00779 0 465000 -389.00779 -389.00779 2.4031725 1.6120689 3.1511143 2.4463344 -389.00779 0 465100 -389.00779 -389.00779 0.43881148 0.17272682 0.068075352 1.0756323 -389.00779 0 465200 -389.00779 -389.00779 0.89352028 0.81404849 1.3625679 0.50394447 -389.00779 0 465300 -389.00779 -389.00779 -0.27102004 -0.30953345 -0.18915161 -0.31437505 -389.00779 0 465400 -389.00779 -389.00779 -0.072857867 -0.040554485 0.087325158 -0.26534427 -389.00779 0 465500 -389.00779 -389.00779 0.10756422 0.12493898 0.14170261 0.056051066 -389.00779 0 465600 -389.00779 -389.00779 4.953555e-05 -0.0010295501 0.0013194662 -0.00014130947 -389.00779 0 465700 -389.00779 -389.00779 2.1533954e-06 -1.6290582e-05 1.614821e-05 6.6025581e-06 -389.00779 0 465730 -389.00779 -389.00779 4.3932154e-07 2.4721136e-07 -1.346754e-05 1.4538293e-05 -389.00779 0 Loop time of 0.923746 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 = -389.007667139 -389.0077922 -389.0077922 Force two-norm initial, final = 0.0611701 2.4106e-08 Force max component initial, final = 0.0372034 1.76009e-08 Final line search alpha, max atom move = 1 1.76009e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8045 | 0.8045 | 0.8045 | 0.0 | 87.09 Neigh | 0.011925 | 0.011925 | 0.011925 | 0.0 | 1.29 Comm | 0.025467 | 0.025467 | 0.025467 | 0.0 | 2.76 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.10 Other | | 0.08076 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 465730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465730 -389.0149 -389.0149 -88.544978 -109.22747 -16.824411 -139.58305 -389.0149 0 465800 -389.01564 -389.01564 -1.5337214 -3.6808605 -0.0053949351 -0.91490889 -389.01564 0 465900 -389.01566 -389.01566 0.47506543 0.95485947 0.68161613 -0.21127931 -389.01566 0 466000 -389.01566 -389.01566 0.70647637 0.084382086 2.0440843 -0.0090372612 -389.01566 0 466100 -389.01567 -389.01567 0.75426713 0.42098193 1.5093074 0.33251202 -389.01567 0 466200 -389.01567 -389.01567 0.04004013 0.083422152 -0.035022373 0.071720613 -389.01567 0 466300 -389.01567 -389.01567 0.045020092 0.14639716 0.0061535481 -0.017490436 -389.01567 0 466400 -389.01567 -389.01567 0.03747124 -0.013902821 0.085090298 0.041226242 -389.01567 0 466500 -389.01567 -389.01567 0.016433321 0.018767836 0.0078402744 0.022691852 -389.01567 0 466600 -389.01567 -389.01567 9.836678e-07 1.4930204e-06 -1.7134169e-06 3.1713999e-06 -389.01567 0 466601 -389.01567 -389.01567 -4.5696661e-05 -6.0382904e-05 -1.0116537e-05 -6.659054e-05 -389.01567 0 Loop time of 0.953487 on 1 procs for 871 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 = -389.014895348 -389.015665444 -389.015665444 Force two-norm initial, final = 0.224448 1.11223e-07 Force max component initial, final = 0.168977 8.06118e-08 Final line search alpha, max atom move = 1 8.06118e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81998 | 0.81998 | 0.81998 | 0.0 | 86.00 Neigh | 0.021702 | 0.021702 | 0.021702 | 0.0 | 2.28 Comm | 0.02652 | 0.02652 | 0.02652 | 0.0 | 2.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.08415 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 466601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466601 -389.02725 -389.02725 -146.88159 -176.94703 -22.680049 -241.0177 -389.02725 0 466700 -389.02903 -389.02903 6.2380315 8.3539151 -5.8736164 16.233796 -389.02903 0 466800 -389.0291 -389.0291 3.5894341 8.0183224 -1.0538522 3.8038322 -389.0291 0 466900 -389.02911 -389.02911 2.7451834 4.2348414 -0.8999921 4.900701 -389.02911 0 467000 -389.02912 -389.02912 -0.41590787 -0.036263167 -1.5852053 0.37374484 -389.02912 0 467100 -389.02912 -389.02912 -0.21157271 -0.6141182 -0.32172476 0.30112482 -389.02912 0 467200 -389.02912 -389.02912 -0.070553531 0.026108417 -0.04394856 -0.19382045 -389.02912 0 467300 -389.02912 -389.02912 -0.16373487 -0.27362934 -0.16011165 -0.057463627 -389.02912 0 467321 -389.02912 -389.02912 0.0029921915 -0.008822608 0.001518815 0.016280368 -389.02912 0 Loop time of 0.865826 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 = energy tolerance Energy initial, next-to-last, final = -389.027249096 -389.029120177 -389.029120177 Force two-norm initial, final = 0.37501 3.32889e-05 Force max component initial, final = 0.291703 1.97037e-05 Final line search alpha, max atom move = 1 1.97037e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68139 | 0.68139 | 0.68139 | 0.0 | 78.70 Neigh | 0.086486 | 0.086486 | 0.086486 | 0.0 | 9.99 Comm | 0.027136 | 0.027136 | 0.027136 | 0.0 | 3.13 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.06984 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467321 -389.04772 -389.04772 -196.40804 -228.05748 -29.466777 -331.69988 -389.04772 0 467400 -389.05088 -389.05088 17.142512 5.4037114 28.559759 17.464065 -389.05088 0 467500 -389.05093 -389.05093 0.8190447 0.91799452 0.7304864 0.80865319 -389.05093 0 467600 -389.05093 -389.05093 -0.50927241 -0.38426771 -0.71605885 -0.42749066 -389.05093 0 467700 -389.05093 -389.05093 -0.080763916 0.0071568973 -0.048067499 -0.20138115 -389.05093 0 467800 -389.05093 -389.05093 -0.070810226 -0.063996618 -0.051401694 -0.097032367 -389.05093 0 467900 -389.05093 -389.05093 0.11157898 0.12195642 0.11351122 0.09926931 -389.05093 0 468000 -389.05093 -389.05093 0.010248058 0.016072377 0.015774487 -0.0011026908 -389.05093 0 468100 -389.05093 -389.05093 0.0027178761 0.0031937285 0.0025085704 0.0024513293 -389.05093 0 468200 -389.05093 -389.05093 1.7616543e-05 1.4777511e-05 1.8360636e-05 1.9711482e-05 -389.05093 0 468300 -389.05093 -389.05093 4.8174754e-08 3.5474204e-08 5.2712831e-08 5.6337226e-08 -389.05093 0 468394 -389.05093 -389.05093 4.1613957e-09 5.9925822e-10 4.0112602e-09 7.8736686e-09 -389.05093 0 Loop time of 1.1956 on 1 procs for 1073 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 = -389.047718557 -389.050927493 -389.050927493 Force two-norm initial, final = 0.503604 1.21626e-11 Force max component initial, final = 0.401304 9.52577e-12 Final line search alpha, max atom move = 1 9.52577e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 86.44 Neigh | 0.019483 | 0.019483 | 0.019483 | 0.0 | 1.63 Comm | 0.033581 | 0.033581 | 0.033581 | 0.0 | 2.81 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.11 Other | | 0.1076 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 468394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468394 -389.07911 -389.07911 -233.93266 -257.48801 -37.598438 -406.71154 -389.07911 0 468400 -389.08157 -389.08157 -159.97404 -126.77489 -192.18277 -160.96447 -389.08157 0 468500 -389.08351 -389.08351 -0.66223345 -3.5605502 2.4263859 -0.85253597 -389.08351 0 468600 -389.08354 -389.08354 -0.0037021844 -0.27494149 -0.016988169 0.2808231 -389.08354 0 468700 -389.08354 -389.08354 0.14028425 0.36495516 -0.030108749 0.086006338 -389.08354 0 468800 -389.08354 -389.08354 0.37252075 0.36678045 -0.095104977 0.84588679 -389.08354 0 468900 -389.08354 -389.08354 -0.0063845487 -0.0049232881 -0.012723984 -0.0015063741 -389.08354 0 469000 -389.08354 -389.08354 -1.068044e-05 -8.3056981e-05 -1.5273021e-05 6.6288683e-05 -389.08354 0 469100 -389.08354 -389.08354 -7.4075347e-07 -7.4421765e-07 -7.4756006e-07 -7.3048268e-07 -389.08354 0 469200 -389.08354 -389.08354 -1.1353182e-09 -3.4320006e-09 2.4951025e-09 -2.4690563e-09 -389.08354 0 469283 -389.08354 -389.08354 -4.52596e-09 -6.0003181e-09 -3.969628e-09 -3.6079338e-09 -389.08354 0 Loop time of 0.978538 on 1 procs for 889 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 = -389.079106213 -389.083540521 -389.083540521 Force two-norm initial, final = 0.601975 9.8663e-12 Force max component initial, final = 0.491814 7.25309e-12 Final line search alpha, max atom move = 1 7.25309e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83192 | 0.83192 | 0.83192 | 0.0 | 85.02 Neigh | 0.033937 | 0.033937 | 0.033937 | 0.0 | 3.47 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 2.82 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08394 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 66 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 : 469283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469283 -389.12269 -389.12269 -255.60267 -261.67379 -46.171122 -458.9631 -389.12269 0 469300 -389.12662 -389.12662 60.284702 77.830755 55.151026 47.872326 -389.12662 0 469400 -389.12778 -389.12778 25.759273 37.980212 8.5976013 30.700007 -389.12778 0 469500 -389.12782 -389.12782 -0.067581899 0.31169238 -0.8980839 0.38364582 -389.12782 0 469600 -389.12782 -389.12782 -0.020642712 0.026206845 -0.096961505 0.0088265241 -389.12782 0 469664 -389.12782 -389.12782 0.011946482 0.013232803 0.010611586 0.011995058 -389.12782 0 Loop time of 0.431725 on 1 procs for 381 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 = -389.1226872 -389.12782246 -389.12782246 Force two-norm initial, final = 0.660987 2.52268e-05 Force max component initial, final = 0.55468 1.59855e-05 Final line search alpha, max atom move = 1 1.59855e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35176 | 0.35176 | 0.35176 | 0.0 | 81.48 Neigh | 0.031036 | 0.031036 | 0.031036 | 0.0 | 7.19 Comm | 0.013078 | 0.013078 | 0.013078 | 0.0 | 3.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.10 Other | | 0.03533 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 60 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 : 469664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469664 -389.17697 -389.17697 -257.63949 -240.77722 -52.067627 -480.07362 -389.17697 0 469700 -389.18135 -389.18135 67.773087 106.56545 94.105981 2.6478282 -389.18135 0 469800 -389.18183 -389.18183 21.296676 21.985349 -4.518176 46.422856 -389.18183 0 469900 -389.18202 -389.18202 -1.2605095 -1.9565292 -0.90270309 -0.92229607 -389.18202 0 470000 -389.18202 -389.18202 -1.1296748 -1.2989267 -2.4688146 0.37871691 -389.18202 0 470100 -389.18202 -389.18202 0.062331904 0.12492336 0.0038163104 0.058256037 -389.18202 0 470200 -389.18202 -389.18202 0.0047957386 0.0039523322 0.0061468062 0.0042880775 -389.18202 0 470300 -389.18202 -389.18202 1.332506e-06 1.7860448e-07 2.7421366e-06 1.0767771e-06 -389.18202 0 470400 -389.18202 -389.18202 4.4837408e-08 5.0610284e-08 3.3263428e-08 5.0638512e-08 -389.18202 0 470486 -389.18202 -389.18202 -6.8220829e-10 5.9934029e-09 -2.944191e-09 -5.0958368e-09 -389.18202 0 Loop time of 0.931557 on 1 procs for 822 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 = -389.176971926 -389.182021726 -389.182021726 Force two-norm initial, final = 0.672393 1.20297e-11 Force max component initial, final = 0.579843 7.23554e-12 Final line search alpha, max atom move = 1 7.23554e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7589 | 0.7589 | 0.7589 | 0.0 | 81.47 Neigh | 0.0678 | 0.0678 | 0.0678 | 0.0 | 7.28 Comm | 0.027883 | 0.027883 | 0.027883 | 0.0 | 2.99 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.09 Other | | 0.07599 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 149 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470486 -389.23741 -389.23741 -241.63074 -202.07339 -53.723613 -469.09523 -389.23741 0 470500 -389.24051 -389.24051 -183.04098 -214.41418 -221.65331 -113.05545 -389.24051 0 470600 -389.24168 -389.24168 11.930352 29.658631 -4.2553382 10.387762 -389.24168 0 470700 -389.24169 -389.24169 -1.8848118 -2.3249437 -2.6862262 -0.64326537 -389.24169 0 470800 -389.2417 -389.2417 -2.8870612 -4.7682196 -3.1312741 -0.76168976 -389.2417 0 470900 -389.2417 -389.2417 0.0053306499 -0.014654881 0.011062449 0.019584381 -389.2417 0 471000 -389.2417 -389.2417 0.0020570138 0.0025321752 0.00097271388 0.0026661524 -389.2417 0 471100 -389.2417 -389.2417 8.8253293e-05 -0.00022602181 0.00028272497 0.00020805672 -389.2417 0 471200 -389.2417 -389.2417 -1.2779141e-07 -1.6145638e-06 1.1460904e-06 8.5099081e-08 -389.2417 0 471300 -389.2417 -389.2417 6.0390999e-10 4.4155648e-09 -3.7860196e-09 1.1821847e-09 -389.2417 0 471313 -389.2417 -389.2417 1.6789201e-08 2.5601293e-08 2.6467654e-08 -1.7013448e-09 -389.2417 0 Loop time of 0.878193 on 1 procs for 827 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 = -389.237411566 -389.241698343 -389.241698343 Force two-norm initial, final = 0.639555 4.69149e-11 Force max component initial, final = 0.566257 3.19294e-11 Final line search alpha, max atom move = 1 3.19294e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74458 | 0.74458 | 0.74458 | 0.0 | 84.79 Neigh | 0.034549 | 0.034549 | 0.034549 | 0.0 | 3.93 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 2.83 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.10 Other | | 0.07318 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 471313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471313 -389.29745 -389.29745 -212.40685 -156.62248 -50.545141 -430.05293 -389.29745 0 471400 -389.30058 -389.30058 2.4481199 9.0002214 -2.8490164 1.1931548 -389.30058 0 471500 -389.30062 -389.30062 0.20019853 0.21245539 0.29735236 0.090787835 -389.30062 0 471600 -389.30062 -389.30062 -0.0052169254 0.006072591 -0.020553798 -0.0011695689 -389.30062 0 471700 -389.30062 -389.30062 -0.0039602311 -0.0045432734 -0.0036898499 -0.0036475699 -389.30062 0 471800 -389.30062 -389.30062 -3.7596458e-08 -2.5940872e-07 -1.8650346e-08 1.6526969e-07 -389.30062 0 471883 -389.30062 -389.30062 1.6638899e-08 5.8681253e-09 -9.0546106e-09 5.3103182e-08 -389.30062 0 Loop time of 0.659311 on 1 procs for 570 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 = -389.297452111 -389.3006202 -389.3006202 Force two-norm initial, final = 0.572359 8.66205e-11 Force max component initial, final = 0.518866 6.4078e-11 Final line search alpha, max atom move = 1 6.4078e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54933 | 0.54933 | 0.54933 | 0.0 | 83.32 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 5.10 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.92 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.11 Other | | 0.05633 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 471883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471883 -389.35006 -389.35006 -174.37082 -111.95835 -42.402533 -368.75158 -389.35006 0 471900 -389.35162 -389.35162 11.531144 21.569227 -4.4285947 17.452798 -389.35162 0 472000 -389.35207 -389.35207 2.3473473 2.5628808 2.2000643 2.2790968 -389.35207 0 472100 -389.35207 -389.35207 0.069501242 -0.30084698 -0.043769128 0.55311984 -389.35207 0 472200 -389.35207 -389.35207 -0.15824027 -0.27713087 0.1306105 -0.32820045 -389.35207 0 472300 -389.35207 -389.35207 -0.46872223 -0.42905929 -0.48378269 -0.49332472 -389.35207 0 472400 -389.35207 -389.35207 -0.0077253257 0.013302312 -0.040628471 0.0041501818 -389.35207 0 472500 -389.35207 -389.35207 0.012210552 0.010368628 0.012294499 0.01396853 -389.35207 0 472600 -389.35207 -389.35207 0.0020968902 -0.017923133 0.024460689 -0.00024688606 -389.35207 0 472700 -389.35207 -389.35207 -3.3599821e-05 1.0927818e-05 -0.00058410915 0.00047238187 -389.35207 0 472800 -389.35207 -389.35207 6.2354638e-08 -5.8043915e-07 2.5196268e-07 5.1554039e-07 -389.35207 0 472900 -389.35207 -389.35207 -2.0018995e-09 2.4134806e-09 -5.9288429e-09 -2.4903363e-09 -389.35207 0 472902 -389.35207 -389.35207 -6.5814701e-09 -2.3583023e-08 8.3179412e-09 -4.479328e-09 -389.35207 0 Loop time of 1.10781 on 1 procs for 1019 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 = -389.350063252 -389.352072695 -389.352072695 Force two-norm initial, final = 0.480187 3.28462e-11 Force max component initial, final = 0.444719 2.84304e-11 Final line search alpha, max atom move = 1 2.84304e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95862 | 0.95862 | 0.95862 | 0.0 | 86.53 Neigh | 0.020351 | 0.020351 | 0.020351 | 0.0 | 1.84 Comm | 0.030946 | 0.030946 | 0.030946 | 0.0 | 2.79 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.10 Other | | 0.09656 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 472902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472902 -389.3891 -389.3891 -132.04513 -74.189867 -30.173189 -291.77232 -389.3891 0 473000 -389.39013 -389.39013 4.6008377 4.8729538 5.2161398 3.7134196 -389.39013 0 473100 -389.39014 -389.39014 3.3152013 3.7983342 2.5103257 3.636944 -389.39014 0 473200 -389.39014 -389.39014 0.085640042 -0.11848231 0.19134893 0.1840535 -389.39014 0 473300 -389.39014 -389.39014 0.017204677 -0.064368063 0.1529663 -0.036984207 -389.39014 0 473400 -389.39014 -389.39014 -0.020513175 -0.0088340294 -0.028661347 -0.024044148 -389.39014 0 473500 -389.39014 -389.39014 -1.5724591e-05 0.0003495028 -0.00025271464 -0.00014396193 -389.39014 0 473572 -389.39014 -389.39014 -1.5877419e-07 -8.261523e-07 1.5607181e-07 1.9375791e-07 -389.39014 0 Loop time of 0.794651 on 1 procs for 670 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 = -389.389101772 -389.390139654 -389.390139654 Force two-norm initial, final = 0.372456 1.21539e-09 Force max component initial, final = 0.351767 9.95724e-10 Final line search alpha, max atom move = 1 9.95724e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65428 | 0.65428 | 0.65428 | 0.0 | 82.34 Neigh | 0.049138 | 0.049138 | 0.049138 | 0.0 | 6.18 Comm | 0.023485 | 0.023485 | 0.023485 | 0.0 | 2.96 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.09 Other | | 0.06688 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 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 : 473572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473572 -389.41022 -389.41022 -88.629929 -46.852925 -15.759577 -203.27728 -389.41022 0 473600 -389.41053 -389.41053 0.5459622 2.8313655 -0.64683495 -0.54664397 -389.41053 0 473700 -389.41059 -389.41059 0.62612886 0.59909699 0.45087907 0.82841051 -389.41059 0 473800 -389.41059 -389.41059 0.05752594 0.052579007 0.067701873 0.05229694 -389.41059 0 473900 -389.41059 -389.41059 0.054566363 0.065041808 0.0017623115 0.096894968 -389.41059 0 474000 -389.41059 -389.41059 0.0073126279 0.00037469505 0.025397094 -0.0038339053 -389.41059 0 474100 -389.41059 -389.41059 0.0033172063 0.0033431942 0.0026129123 0.0039955123 -389.41059 0 474131 -389.41059 -389.41059 -0.00017126614 -0.00017451979 6.4316394e-05 -0.00040359504 -389.41059 0 Loop time of 0.653254 on 1 procs for 559 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 = -389.410215639 -389.410586565 -389.410586565 Force two-norm initial, final = 0.255111 1.72311e-06 Force max component initial, final = 0.245018 4.86517e-07 Final line search alpha, max atom move = 1 4.86517e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55763 | 0.55763 | 0.55763 | 0.0 | 85.36 Neigh | 0.018397 | 0.018397 | 0.018397 | 0.0 | 2.82 Comm | 0.018514 | 0.018514 | 0.018514 | 0.0 | 2.83 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.10 Other | | 0.05797 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 474131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474131 -389.41114 -389.41114 -42.545456 -22.998762 -0.84759146 -103.79002 -389.41114 0 474200 -389.41119 -389.41119 14.082437 16.753358 8.4335237 17.060428 -389.41119 0 474300 -389.41119 -389.41119 -0.33859879 -0.33410099 -0.31181124 -0.36988415 -389.41119 0 474400 -389.41119 -389.41119 -0.056288823 -0.014694665 -0.14838085 -0.0057909534 -389.41119 0 474500 -389.41119 -389.41119 0.17681247 0.26495375 0.10505236 0.1604313 -389.41119 0 474581 -389.41119 -389.41119 -0.045544475 -0.049303429 -0.045049208 -0.042280787 -389.41119 0 Loop time of 0.494396 on 1 procs for 450 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 = -389.411135377 -389.411194085 -389.411194085 Force two-norm initial, final = 0.128819 9.55208e-05 Force max component initial, final = 0.125083 5.94135e-05 Final line search alpha, max atom move = 1 5.94135e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42523 | 0.42523 | 0.42523 | 0.0 | 86.01 Neigh | 0.011776 | 0.011776 | 0.011776 | 0.0 | 2.38 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 2.81 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.04297 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 474581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474581 -389.39178 -389.39178 6.1134399 4.4369373 13.188794 0.71458826 -389.39178 0 474600 -389.39191 -389.39191 0.19143659 -1.2112598 2.0978614 -0.31229191 -389.39191 0 474700 -389.39191 -389.39191 0.0092547596 0.13406972 -0.19089594 0.084590499 -389.39191 0 474800 -389.39191 -389.39191 0.027220104 0.02368153 0.02822826 0.02975052 -389.39191 0 474809 -389.39191 -389.39191 -0.0057252931 0.00054807844 -0.0093560173 -0.0083679405 -389.39191 0 Loop time of 0.259015 on 1 procs for 228 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 = -389.39178287 -389.391911563 -389.391911563 Force two-norm initial, final = 0.045988 1.5371e-05 Force max component initial, final = 0.0158935 1.12747e-05 Final line search alpha, max atom move = 1 1.12747e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22261 | 0.22261 | 0.22261 | 0.0 | 85.94 Neigh | 0.0064311 | 0.0064311 | 0.0064311 | 0.0 | 2.48 Comm | 0.0071592 | 0.0071592 | 0.0071592 | 0.0 | 2.76 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.10 Other | | 0.02249 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 474809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474809 -389.35448 -389.35448 54.368118 34.975643 24.896471 103.23224 -389.35448 0 474900 -389.35503 -389.35503 -4.8407627 -5.1852908 -3.7585043 -5.5784929 -389.35503 0 475000 -389.35504 -389.35504 -0.28122942 -0.13600708 -0.32185716 -0.38582402 -389.35504 0 475100 -389.35504 -389.35504 -0.016513127 -0.046697212 -0.0089073803 0.0060652111 -389.35504 0 475200 -389.35504 -389.35504 -0.0059236258 -0.0029192503 -0.013102302 -0.0017493248 -389.35504 0 475300 -389.35504 -389.35504 3.5333034e-05 1.9831995e-06 -2.3282571e-05 0.00012729847 -389.35504 0 475399 -389.35504 -389.35504 -1.2790503e-05 -1.3385703e-05 -1.3451783e-05 -1.1534023e-05 -389.35504 0 Loop time of 0.645452 on 1 procs for 590 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 = -389.354480729 -389.35503573 -389.35503573 Force two-norm initial, final = 0.155182 3.2183e-08 Force max component initial, final = 0.124406 1.62126e-08 Final line search alpha, max atom move = 1 1.62126e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55142 | 0.55142 | 0.55142 | 0.0 | 85.43 Neigh | 0.019521 | 0.019521 | 0.019521 | 0.0 | 3.02 Comm | 0.018283 | 0.018283 | 0.018283 | 0.0 | 2.83 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.10 Other | | 0.05547 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 475399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475399 -389.3037 -389.3037 101.53821 71.057228 33.666162 199.89123 -389.3037 0 475400 -389.30372 -389.30372 -61.330003 -79.680494 -100.42423 -3.8852824 -389.30372 0 475500 -389.30495 -389.30495 -4.8258441 -5.5451517 -1.3149131 -7.6174675 -389.30495 0 475600 -389.30496 -389.30496 -2.2415965 -2.5183042 -1.1301332 -3.076352 -389.30496 0 475700 -389.30496 -389.30496 -2.0009953 -3.0951647 -2.0046563 -0.90316487 -389.30496 0 475800 -389.30497 -389.30497 0.19771364 -0.57684217 2.212228 -1.0422449 -389.30497 0 475900 -389.30497 -389.30497 0.27285655 0.40795374 0.6927253 -0.28210938 -389.30497 0 476000 -389.30497 -389.30497 0.71958372 0.48937878 0.61255293 1.0568194 -389.30497 0 476100 -389.30497 -389.30497 0.33302797 -0.047523113 0.58119701 0.46541003 -389.30497 0 476200 -389.30497 -389.30497 -0.0070333241 0.013119992 -0.028624477 -0.0055954873 -389.30497 0 476244 -389.30497 -389.30497 -0.007444022 0.016676031 -0.0064375206 -0.032570576 -389.30497 0 Loop time of 0.942358 on 1 procs for 845 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 = -389.303700882 -389.304969667 -389.304969667 Force two-norm initial, final = 0.280034 5.9497e-05 Force max component initial, final = 0.240917 3.9253e-05 Final line search alpha, max atom move = 1 3.9253e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80983 | 0.80983 | 0.80983 | 0.0 | 85.94 Neigh | 0.02336 | 0.02336 | 0.02336 | 0.0 | 2.48 Comm | 0.026272 | 0.026272 | 0.026272 | 0.0 | 2.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.10 Other | | 0.08181 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 476244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476244 -389.2454 -389.2454 147.12882 114.53374 39.372245 287.48048 -389.2454 0 476300 -389.24744 -389.24744 -2.6287671 -52.70906 27.560157 17.262602 -389.24744 0 476400 -389.24757 -389.24757 -2.2095895 -1.3572948 -5.7757021 0.50422848 -389.24757 0 476500 -389.24757 -389.24757 0.028414015 0.028726261 0.04498418 0.011531603 -389.24757 0 476600 -389.24757 -389.24757 0.0022091646 -0.017097594 0.017896877 0.0058282111 -389.24757 0 476700 -389.24757 -389.24757 -3.5440621e-05 2.6980661e-06 2.1098048e-05 -0.00013011798 -389.24757 0 476800 -389.24757 -389.24757 8.3437986e-09 8.2241316e-08 -3.7223584e-07 3.1502592e-07 -389.24757 0 476900 -389.24757 -389.24757 -1.4206741e-07 -1.7709035e-07 -8.8695036e-08 -1.6041686e-07 -389.24757 0 477000 -389.24757 -389.24757 3.7311147e-09 6.2863753e-09 3.9241961e-09 9.8277261e-10 -389.24757 0 477018 -389.24757 -389.24757 2.7647548e-09 4.057867e-09 -8.3977959e-09 1.2634193e-08 -389.24757 0 Loop time of 0.861348 on 1 procs for 774 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 = -389.245404563 -389.247573197 -389.247573197 Force two-norm initial, final = 0.397855 1.92735e-11 Force max component initial, final = 0.346555 1.52291e-11 Final line search alpha, max atom move = 1 1.52291e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73066 | 0.73066 | 0.73066 | 0.0 | 84.83 Neigh | 0.031118 | 0.031118 | 0.031118 | 0.0 | 3.61 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 2.84 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.07408 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 477018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477018 -389.18625 -389.18625 186.33465 159.04535 41.190766 358.76782 -389.18625 0 477100 -389.18924 -389.18924 -84.355993 -70.094093 -78.636979 -104.33691 -389.18924 0 477200 -389.18932 -389.18932 0.43316254 -0.59725404 1.0629956 0.83374608 -389.18932 0 477300 -389.18933 -389.18933 0.10622396 0.77935456 -0.43966823 -0.021014461 -389.18933 0 477400 -389.18933 -389.18933 0.038928559 0.056835762 0.044859515 0.015090399 -389.18933 0 477500 -389.18933 -389.18933 -1.9774245e-05 0.00011125066 -5.1386408e-05 -0.00011918699 -389.18933 0 477600 -389.18933 -389.18933 -1.1482659e-07 -1.2372659e-07 -8.6399099e-08 -1.3435407e-07 -389.18933 0 477693 -389.18933 -389.18933 1.0220499e-08 1.6759946e-08 3.3337377e-10 1.3568178e-08 -389.18933 0 Loop time of 0.768841 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186249257 -389.189326681 -389.189326681 Force two-norm initial, final = 0.497211 2.73699e-11 Force max component initial, final = 0.432625 2.02175e-11 Final line search alpha, max atom move = 1 2.02175e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63254 | 0.63254 | 0.63254 | 0.0 | 82.27 Neigh | 0.048651 | 0.048651 | 0.048651 | 0.0 | 6.33 Comm | 0.022725 | 0.022725 | 0.022725 | 0.0 | 2.96 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.10 Other | | 0.06406 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 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 : 477693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477693 -389.13256 -389.13256 214.21995 197.47243 39.101831 406.08559 -389.13256 0 477700 -389.1346 -389.1346 -17.971021 -24.72739 17.652447 -46.83812 -389.1346 0 477800 -389.13626 -389.13626 -37.146348 -96.27117 -0.92491052 -14.242964 -389.13626 0 477900 -389.1363 -389.1363 -0.6331526 -0.60119274 -0.65030576 -0.6479593 -389.1363 0 478000 -389.1363 -389.1363 -0.23669381 -0.25441522 -0.24825253 -0.20741369 -389.1363 0 478100 -389.1363 -389.1363 0.00015359847 2.8288167e-05 -1.063049e-05 0.00044313774 -389.1363 0 478151 -389.1363 -389.1363 -1.660369e-08 -3.1613675e-07 -2.8595207e-07 5.5227775e-07 -389.1363 0 Loop time of 0.542143 on 1 procs for 458 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 = -389.132555129 -389.136299634 -389.136299634 Force two-norm initial, final = 0.566482 3.92333e-09 Force max component initial, final = 0.489885 8.83096e-10 Final line search alpha, max atom move = 1 8.83096e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43516 | 0.43516 | 0.43516 | 0.0 | 80.27 Neigh | 0.045738 | 0.045738 | 0.045738 | 0.0 | 8.44 Comm | 0.016561 | 0.016561 | 0.016561 | 0.0 | 3.05 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.10 Other | | 0.04406 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 87 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 : 478151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478151 -389.08912 -389.08912 226.32519 222.23433 33.999994 422.74125 -389.08912 0 478200 -389.09282 -389.09282 -101.69227 -85.246535 -87.413955 -132.41632 -389.09282 0 478300 -389.09302 -389.09302 3.5344446 7.6133343 2.9171713 0.07282822 -389.09302 0 478400 -389.09302 -389.09302 1.9998323 1.8172656 4.4190362 -0.23680498 -389.09302 0 478500 -389.09302 -389.09302 0.72760137 0.69579469 0.64134862 0.84566081 -389.09302 0 478600 -389.09302 -389.09302 0.036184989 0.028530975 0.037525091 0.042498901 -389.09302 0 478700 -389.09302 -389.09302 0.15188282 0.23327639 0.40550748 -0.18313542 -389.09302 0 478800 -389.09302 -389.09302 0.15361104 0.1531171 -0.0042543389 0.31197037 -389.09302 0 478900 -389.09302 -389.09302 -0.000726573 0.00087899607 -0.013244434 0.010185719 -389.09302 0 479000 -389.09302 -389.09302 -4.4611624e-05 -0.00017561645 7.9168884e-05 -3.7387305e-05 -389.09302 0 479066 -389.09302 -389.09302 -7.7197125e-06 1.1802279e-05 -2.4292791e-05 -1.0668626e-05 -389.09302 0 Loop time of 1.00334 on 1 procs for 915 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 = -389.089124335 -389.093024776 -389.093024776 Force two-norm initial, final = 0.594791 3.573e-08 Force max component initial, final = 0.510233 2.9344e-08 Final line search alpha, max atom move = 1 2.9344e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85299 | 0.85299 | 0.85299 | 0.0 | 85.01 Neigh | 0.033631 | 0.033631 | 0.033631 | 0.0 | 3.35 Comm | 0.029092 | 0.029092 | 0.029092 | 0.0 | 2.90 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.10 Other | | 0.08649 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 479066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479066 -389.05826 -389.05826 219.22578 226.19058 27.232324 404.25445 -389.05826 0 479100 -389.061 -389.061 13.799102 33.736915 -6.9933925 14.653784 -389.061 0 479200 -389.06163 -389.06163 -2.4049094 -3.6845439 -1.1380528 -2.3921315 -389.06163 0 479300 -389.06165 -389.06165 -0.79029655 -0.093739148 -2.7952951 0.5181446 -389.06165 0 479400 -389.06165 -389.06165 -0.17190045 -0.29349134 -0.14267264 -0.079537358 -389.06165 0 479500 -389.06165 -389.06165 -0.022551157 -0.025672533 -0.019338895 -0.022642045 -389.06165 0 479600 -389.06165 -389.06165 -2.0259637e-06 -7.9379587e-06 -9.7892979e-06 1.1649365e-05 -389.06165 0 479700 -389.06165 -389.06165 7.0449708e-08 -2.0459848e-06 2.0841549e-06 1.7317904e-07 -389.06165 0 479800 -389.06165 -389.06165 1.3123072e-08 2.7204099e-08 -5.8208114e-09 1.7985928e-08 -389.06165 0 479900 -389.06165 -389.06165 3.3795948e-09 1.2062303e-09 4.524104e-09 4.4084503e-09 -389.06165 0 479923 -389.06165 -389.06165 -1.4282536e-09 -2.7429577e-09 -7.3461351e-11 -1.4683417e-09 -389.06165 0 Loop time of 0.95941 on 1 procs for 857 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 = -389.058255972 -389.06165118 -389.06165118 Force two-norm initial, final = 0.57364 4.30441e-12 Force max component initial, final = 0.488189 3.31367e-12 Final line search alpha, max atom move = 1 3.31367e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8212 | 0.8212 | 0.8212 | 0.0 | 85.59 Neigh | 0.02771 | 0.02771 | 0.02771 | 0.0 | 2.89 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.10 Other | | 0.08259 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 55 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 : 479923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479923 -389.03949 -389.03949 191.61605 204.50195 20.020411 350.32581 -389.03949 0 480000 -389.04167 -389.04167 6.3569043 3.1363272 11.078615 4.8557709 -389.04167 0 480100 -389.04184 -389.04184 -1.1410834 1.3333989 -2.8271084 -1.9295405 -389.04184 0 480200 -389.04184 -389.04184 -0.39526004 -0.40895707 -0.26516237 -0.51166069 -389.04184 0 480300 -389.04184 -389.04184 0.0023408025 0.032838556 -0.1115024 0.085686252 -389.04184 0 480400 -389.04184 -389.04184 -0.012714631 -0.011212573 -0.012097069 -0.014834251 -389.04184 0 480500 -389.04184 -389.04184 -0.00068136115 -0.00048820309 -0.00057582005 -0.00098006031 -389.04184 0 480600 -389.04184 -389.04184 -1.5780767e-05 -1.9973136e-05 -1.7748154e-05 -9.62101e-06 -389.04184 0 480700 -389.04184 -389.04184 1.1477694e-08 -4.2245951e-09 -2.2657157e-08 6.1314834e-08 -389.04184 0 480765 -389.04184 -389.04184 9.2241751e-09 1.6242888e-08 1.089015e-08 5.3948757e-10 -389.04184 0 Loop time of 0.942609 on 1 procs for 842 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 = -389.039486201 -389.041841213 -389.041841213 Force two-norm initial, final = 0.499996 2.47725e-11 Force max component initial, final = 0.423294 1.96319e-11 Final line search alpha, max atom move = 1 1.96319e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80169 | 0.80169 | 0.80169 | 0.0 | 85.05 Neigh | 0.03151 | 0.03151 | 0.03151 | 0.0 | 3.34 Comm | 0.027004 | 0.027004 | 0.027004 | 0.0 | 2.86 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.10 Other | | 0.0813 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 480765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480765 -389.03041 -389.03041 145.98726 157.39908 13.179585 267.38311 -389.03041 0 480800 -389.0314 -389.0314 42.276855 74.176408 17.666109 34.988047 -389.0314 0 480900 -389.0316 -389.0316 -0.54066499 0.386332 -1.7263112 -0.28201575 -389.0316 0 481000 -389.03161 -389.03161 -0.0083575923 -0.00586962 -0.028519239 0.009316082 -389.03161 0 481100 -389.03161 -389.03161 -0.0035405972 -0.00066263364 -0.020454886 0.010495728 -389.03161 0 481200 -389.03161 -389.03161 7.4875387e-06 -5.2561884e-06 2.3844284e-05 3.8745202e-06 -389.03161 0 481260 -389.03161 -389.03161 2.1062654e-07 -8.6535606e-06 8.7919716e-06 4.9346864e-07 -389.03161 0 Loop time of 0.575865 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 = -389.030412522 -389.031605248 -389.031605248 Force two-norm initial, final = 0.380719 1.5123e-08 Force max component initial, final = 0.323228 1.06338e-08 Final line search alpha, max atom move = 1 1.06338e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4795 | 0.4795 | 0.4795 | 0.0 | 83.27 Neigh | 0.029735 | 0.029735 | 0.029735 | 0.0 | 5.16 Comm | 0.016771 | 0.016771 | 0.016771 | 0.0 | 2.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.04912 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 481260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481260 -389.02836 -389.02836 89.838953 92.403992 7.431282 169.68158 -389.02836 0 481300 -389.02867 -389.02867 -3.0247716 6.605023 -8.0138228 -7.6655149 -389.02867 0 481400 -389.0287 -389.0287 0.43676818 0.49777574 0.29053952 0.52198928 -389.0287 0 481500 -389.0287 -389.0287 0.007331969 0.0061217832 0.0051399273 0.010734196 -389.0287 0 481527 -389.0287 -389.0287 -0.00017414047 -0.0025098303 -0.0034329337 0.0054203426 -389.0287 0 Loop time of 0.300588 on 1 procs for 267 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 = -389.02835658 -389.02870346 -389.02870346 Force two-norm initial, final = 0.23564 1.6267e-05 Force max component initial, final = 0.205192 6.5545e-06 Final line search alpha, max atom move = 1 6.5545e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24199 | 0.24199 | 0.24199 | 0.0 | 80.51 Neigh | 0.024975 | 0.024975 | 0.024975 | 0.0 | 8.31 Comm | 0.0090706 | 0.0090706 | 0.0090706 | 0.0 | 3.02 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.09 Other | | 0.0242 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 481527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481527 -389.03164 -389.03164 28.200828 16.927383 2.3968237 65.278278 -389.03164 0 481600 -389.03166 -389.03166 -0.85532027 -1.1287789 0.62969167 -2.0668736 -389.03166 0 481700 -389.03166 -389.03166 -1.1640932 -0.19804393 -2.350984 -0.94325173 -389.03166 0 481800 -389.03167 -389.03167 -0.95689399 -1.6944656 -0.84265263 -0.33356375 -389.03167 0 481900 -389.03167 -389.03167 -0.019116055 -0.015053944 0.004271011 -0.046565233 -389.03167 0 482000 -389.03167 -389.03167 0.011037177 0.012869693 0.010789997 0.009451842 -389.03167 0 482100 -389.03167 -389.03167 0.0006730678 0.00084843017 0.002295595 -0.0011248218 -389.03167 0 482107 -389.03167 -389.03167 -0.0011667389 -0.0011310469 -0.0018185781 -0.00055059171 -389.03167 0 Loop time of 0.620708 on 1 procs for 580 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031641672 -389.031665718 -389.031665718 Force two-norm initial, final = 0.0826614 3.33812e-06 Force max component initial, final = 0.0789554 2.19976e-06 Final line search alpha, max atom move = 1 2.19976e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54206 | 0.54206 | 0.54206 | 0.0 | 87.33 Neigh | 0.0055258 | 0.0055258 | 0.0055258 | 0.0 | 0.89 Comm | 0.017045 | 0.017045 | 0.017045 | 0.0 | 2.75 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.05536 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 482107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482107 -389.03992 -389.03992 -33.073228 -58.676047 -0.86678373 -39.676852 -389.03992 0 482200 -389.04018 -389.04018 0.78289792 0.68974328 -0.29297717 1.9519276 -389.04018 0 482300 -389.04018 -389.04018 0.67118052 1.7309067 -0.16656722 0.44920207 -389.04018 0 482400 -389.04018 -389.04018 0.49182461 1.0588896 0.75105118 -0.33446692 -389.04018 0 482500 -389.04018 -389.04018 -0.1925434 -0.39265076 -0.015113198 -0.16986624 -389.04018 0 482600 -389.04018 -389.04018 -0.00021465007 -0.00092295256 0.0019347305 -0.0016557281 -389.04018 0 482620 -389.04018 -389.04018 -0.00036619128 -0.0052029749 0.0014654073 0.0026389938 -389.04018 0 Loop time of 0.545649 on 1 procs for 513 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 = -389.03992269 -389.04017961 -389.04017961 Force two-norm initial, final = 0.0960578 1.06301e-05 Force max component initial, final = 0.0709727 6.29313e-06 Final line search alpha, max atom move = 1 6.29313e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46332 | 0.46332 | 0.46332 | 0.0 | 84.91 Neigh | 0.019807 | 0.019807 | 0.019807 | 0.0 | 3.63 Comm | 0.0156 | 0.0156 | 0.0156 | 0.0 | 2.86 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.10 Other | | 0.04631 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 482620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482620 -389.05409 -389.05409 -90.494515 -127.41548 -3.176681 -140.89139 -389.05409 0 482700 -389.05503 -389.05503 3.8321643 1.0981179 6.2014393 4.1969358 -389.05503 0 482800 -389.05504 -389.05504 0.082952429 1.939751 -2.1503438 0.45945011 -389.05504 0 482900 -389.05504 -389.05504 0.53579406 0.72814051 0.027723716 0.85151797 -389.05504 0 483000 -389.05504 -389.05504 -0.03316696 -0.016035774 -0.022551374 -0.060913731 -389.05504 0 483100 -389.05504 -389.05504 0.014059091 0.0086925716 0.0078746316 0.025610069 -389.05504 0 483200 -389.05504 -389.05504 0.0020055676 0.0021008243 0.0018825435 0.0020333352 -389.05504 0 483300 -389.05504 -389.05504 1.8580465e-05 3.0852236e-05 4.0425463e-05 -1.5536303e-05 -389.05504 0 483400 -389.05504 -389.05504 9.0986686e-07 8.4029955e-07 8.4955485e-07 1.0397462e-06 -389.05504 0 483411 -389.05504 -389.05504 1.179784e-08 4.8795199e-08 8.7074577e-08 -1.0047626e-07 -389.05504 0 Loop time of 0.861499 on 1 procs for 791 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 = -389.054093119 -389.055043862 -389.055043862 Force two-norm initial, final = 0.241602 2.19853e-10 Force max component initial, final = 0.170399 1.21516e-10 Final line search alpha, max atom move = 1 1.21516e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74322 | 0.74322 | 0.74322 | 0.0 | 86.27 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 1.90 Comm | 0.024003 | 0.024003 | 0.024003 | 0.0 | 2.79 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.07688 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 483411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483411 -389.0758 -389.0758 -140.24866 -182.41598 -6.0067797 -232.32323 -389.0758 0 483500 -389.07768 -389.07768 -1.4958979 -2.0634529 -0.93956098 -1.4846797 -389.07768 0 483600 -389.0777 -389.0777 -0.16939606 0.6179228 -0.31879706 -0.80731394 -389.0777 0 483700 -389.0777 -389.0777 -0.26477353 -0.25835226 -0.12790296 -0.40806537 -389.0777 0 483800 -389.0777 -389.0777 0.00038370598 -0.00067999112 0.00086345022 0.00096765885 -389.0777 0 483900 -389.0777 -389.0777 8.8012714e-05 0.00010501428 6.4229991e-05 9.4793874e-05 -389.0777 0 484000 -389.0777 -389.0777 2.0642916e-08 4.6169104e-07 -1.2882957e-07 -2.7093272e-07 -389.0777 0 484058 -389.0777 -389.0777 2.3671804e-08 2.5080944e-08 2.8751425e-08 1.7183043e-08 -389.0777 0 Loop time of 0.695883 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 = -389.075796776 -389.077701152 -389.077701152 Force two-norm initial, final = 0.371634 5.17448e-11 Force max component initial, final = 0.280911 3.47463e-11 Final line search alpha, max atom move = 1 3.47463e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58899 | 0.58899 | 0.58899 | 0.0 | 84.64 Neigh | 0.024778 | 0.024778 | 0.024778 | 0.0 | 3.56 Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 2.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.15 Other | | 0.06085 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 484058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484058 -389.10662 -389.10662 -178.56442 -217.56652 -10.221094 -307.90563 -389.10662 0 484100 -389.10926 -389.10926 5.1941074 -23.376013 1.5873913 37.370944 -389.10926 0 484200 -389.10945 -389.10945 -0.39715034 -0.2213901 -0.45898661 -0.5110743 -389.10945 0 484300 -389.10945 -389.10945 -0.27939386 -0.35550935 -0.26871649 -0.21395574 -389.10945 0 484400 -389.10945 -389.10945 0.00047139954 0.0032361369 0.00018230984 -0.0020042481 -389.10945 0 484435 -389.10945 -389.10945 -7.1739096e-06 1.4971252e-05 0.0003979368 -0.00043442978 -389.10945 0 Loop time of 0.450022 on 1 procs for 377 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 = -389.106618862 -389.109447107 -389.109447107 Force two-norm initial, final = 0.472608 1.77403e-06 Force max component initial, final = 0.372167 5.25094e-07 Final line search alpha, max atom move = 1 5.25094e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35548 | 0.35548 | 0.35548 | 0.0 | 78.99 Neigh | 0.043348 | 0.043348 | 0.043348 | 0.0 | 9.63 Comm | 0.014023 | 0.014023 | 0.014023 | 0.0 | 3.12 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.09 Other | | 0.03667 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 484435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484435 -389.14705 -389.14705 -202.80897 -229.6898 -15.817936 -362.91916 -389.14705 0 484500 -389.15041 -389.15041 10.755273 17.45714 3.3638802 11.444798 -389.15041 0 484600 -389.15048 -389.15048 -0.74174322 -0.86419693 -0.71124649 -0.64978625 -389.15048 0 484700 -389.15048 -389.15048 -0.39801674 -0.71025809 -0.52066283 0.036870678 -389.15048 0 484800 -389.15048 -389.15048 -0.14411273 -0.039859151 -0.16527874 -0.22720028 -389.15048 0 484900 -389.15048 -389.15048 0.11567841 0.12360186 0.11462317 0.1088102 -389.15048 0 485000 -389.15048 -389.15048 0.00024518497 -0.0085805039 -0.0079721626 0.017288221 -389.15048 0 485100 -389.15048 -389.15048 -0.00018341121 -0.0056430491 -0.0055105695 0.010603385 -389.15048 0 485168 -389.15048 -389.15048 0.033814069 0.03392072 0.033327953 0.034193534 -389.15048 0 Loop time of 0.798619 on 1 procs for 733 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 = -389.147052652 -389.150483807 -389.150483807 Force two-norm initial, final = 0.537544 7.08474e-05 Force max component initial, final = 0.438472 4.13126e-05 Final line search alpha, max atom move = 1 4.13126e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67587 | 0.67587 | 0.67587 | 0.0 | 84.63 Neigh | 0.029015 | 0.029015 | 0.029015 | 0.0 | 3.63 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 2.85 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.10 Other | | 0.07006 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 485168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485168 -389.19566 -389.19566 -210.71085 -218.59277 -21.239094 -392.30068 -389.19566 0 485200 -389.19872 -389.19872 27.194436 52.055991 2.616798 26.910519 -389.19872 0 485300 -389.19917 -389.19917 -0.41574211 -4.1760561 -1.9884898 4.9173195 -389.19917 0 485400 -389.19917 -389.19917 0.91289772 1.5398804 1.2608958 -0.062083082 -389.19917 0 485500 -389.19917 -389.19917 0.35519869 0.33746859 0.45598461 0.27214288 -389.19917 0 485600 -389.19917 -389.19917 -0.013804693 -0.043981345 0.0060157589 -0.0034484913 -389.19917 0 485700 -389.19917 -389.19917 -0.11989922 -0.091440902 -0.15620428 -0.11205247 -389.19917 0 485736 -389.19917 -389.19917 -0.025607945 -0.011296893 -0.037080021 -0.028446921 -389.19917 0 Loop time of 0.60347 on 1 procs for 568 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 = -389.195655087 -389.199174348 -389.199174348 Force two-norm initial, final = 0.56156 6.03361e-05 Force max component initial, final = 0.473748 4.47494e-05 Final line search alpha, max atom move = 1 4.47494e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50613 | 0.50613 | 0.50613 | 0.0 | 83.87 Neigh | 0.027497 | 0.027497 | 0.027497 | 0.0 | 4.56 Comm | 0.018062 | 0.018062 | 0.018062 | 0.0 | 2.99 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.09 Other | | 0.05109 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 485736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485736 -389.24873 -389.24873 -201.81437 -188.56682 -24.100901 -392.77539 -389.24873 0 485800 -389.25176 -389.25176 8.6626087 20.026835 -1.9184309 7.8794221 -389.25176 0 485900 -389.25182 -389.25182 2.6171438 4.2318023 -0.24114779 3.8607769 -389.25182 0 486000 -389.25182 -389.25182 1.5877389 1.0563578 2.7841818 0.92267706 -389.25182 0 486100 -389.25183 -389.25183 -0.56662707 -0.9044112 -0.39521823 -0.40025177 -389.25183 0 486200 -389.25183 -389.25183 0.0084090076 0.021293402 -0.0083944153 0.012328036 -389.25183 0 486300 -389.25183 -389.25183 0.0044825035 0.0055521055 0.0034987689 0.0043966359 -389.25183 0 486400 -389.25183 -389.25183 0.00050493861 0.00045429794 0.00057899368 0.00048152421 -389.25183 0 486497 -389.25183 -389.25183 2.5528326e-08 -9.459933e-07 2.642662e-07 7.5831208e-07 -389.25183 0 Loop time of 0.845148 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 = energy tolerance Energy initial, next-to-last, final = -389.248733782 -389.251827202 -389.251827202 Force two-norm initial, final = 0.544216 1.50892e-09 Force max component initial, final = 0.474102 1.14148e-09 Final line search alpha, max atom move = 1 1.14148e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70873 | 0.70873 | 0.70873 | 0.0 | 83.86 Neigh | 0.037391 | 0.037391 | 0.037391 | 0.0 | 4.42 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.0734 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 486497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486497 -389.30086 -389.30086 -179.41329 -148.39423 -23.302573 -366.54305 -389.30086 0 486500 -389.30103 -389.30103 192.90739 178.39684 77.637917 322.68741 -389.30103 0 486600 -389.30317 -389.30317 -18.725581 -3.3738 -26.850003 -25.952941 -389.30317 0 486700 -389.3032 -389.3032 -0.44677105 -0.52866475 -0.77928637 -0.032362039 -389.3032 0 486800 -389.3032 -389.3032 -0.52915979 -0.40559774 0.12631539 -1.308197 -389.3032 0 486900 -389.3032 -389.3032 0.089554317 0.041459239 0.17489217 0.052311536 -389.3032 0 487000 -389.3032 -389.3032 -0.0081195095 -0.0098278604 -0.0054614931 -0.0090691749 -389.3032 0 487100 -389.3032 -389.3032 -4.0597038e-06 -1.8187393e-05 -1.0659293e-07 6.1148743e-06 -389.3032 0 487200 -389.3032 -389.3032 -8.6006994e-07 -5.9860192e-07 -1.6197308e-06 -3.6187712e-07 -389.3032 0 487300 -389.3032 -389.3032 1.4802602e-08 2.0196708e-08 2.0753599e-08 3.4575e-09 -389.3032 0 Loop time of 0.878174 on 1 procs for 803 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 = -389.300858147 -389.303199911 -389.303199911 Force two-norm initial, final = 0.492802 3.57355e-11 Force max component initial, final = 0.442253 2.50284e-11 Final line search alpha, max atom move = 1 2.50284e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72807 | 0.72807 | 0.72807 | 0.0 | 82.91 Neigh | 0.048096 | 0.048096 | 0.048096 | 0.0 | 5.48 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 2.99 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.07473 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 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 : 487300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487300 -389.34593 -389.34593 -148.46042 -108.18704 -18.831467 -318.36276 -389.34593 0 487400 -389.34742 -389.34742 -6.3494937 1.2261392 -14.02333 -6.25129 -389.34742 0 487500 -389.34743 -389.34743 0.128122 0.2576858 -0.052700368 0.17938057 -389.34743 0 487600 -389.34743 -389.34743 -0.04061996 -0.07376598 -0.058905451 0.010811549 -389.34743 0 487700 -389.34743 -389.34743 6.1889665e-06 -0.0001715336 -0.00027496139 0.00046506189 -389.34743 0 487774 -389.34743 -389.34743 -1.0148764e-06 6.1258594e-07 -1.9849796e-06 -1.6722355e-06 -389.34743 0 Loop time of 0.520998 on 1 procs for 474 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 = -389.34592702 -389.347427134 -389.347427134 Force two-norm initial, final = 0.41709 4.33108e-09 Force max component initial, final = 0.383985 2.39325e-09 Final line search alpha, max atom move = 1 2.39325e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4292 | 0.4292 | 0.4292 | 0.0 | 82.38 Neigh | 0.030917 | 0.030917 | 0.030917 | 0.0 | 5.93 Comm | 0.01553 | 0.01553 | 0.01553 | 0.0 | 2.98 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.10 Other | | 0.04475 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 487774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487774 -389.3783 -389.3783 -111.98887 -72.31157 -10.73205 -252.92299 -389.3783 0 487800 -389.37892 -389.37892 -36.164429 -29.744605 -67.808889 -10.939792 -389.37892 0 487900 -389.37905 -389.37905 0.077052857 1.0105101 -0.89035185 0.11100032 -389.37905 0 488000 -389.37905 -389.37905 0.27526694 0.30493965 0.14787944 0.37298172 -389.37905 0 488100 -389.37905 -389.37905 0.12811874 0.17693234 0.076553635 0.13087024 -389.37905 0 488200 -389.37905 -389.37905 0.013394085 -0.014901197 0.032957471 0.022125981 -389.37905 0 488300 -389.37905 -389.37905 0.0024339049 0.0025630203 0.0061776108 -0.0014389165 -389.37905 0 488400 -389.37905 -389.37905 -7.726778e-05 -0.00024663827 0.0002984593 -0.00028362437 -389.37905 0 488500 -389.37905 -389.37905 -1.6851704e-08 -4.3920273e-07 -3.0102029e-07 6.8966791e-07 -389.37905 0 488523 -389.37905 -389.37905 9.6034147e-07 1.0078101e-06 9.9631204e-07 8.7690232e-07 -389.37905 0 Loop time of 0.833912 on 1 procs for 749 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 = -389.378296647 -389.379054962 -389.379054962 Force two-norm initial, final = 0.32369 2.09784e-09 Force max component initial, final = 0.304972 1.21491e-09 Final line search alpha, max atom move = 1 1.21491e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70967 | 0.70967 | 0.70967 | 0.0 | 85.10 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 3.11 Comm | 0.023916 | 0.023916 | 0.023916 | 0.0 | 2.87 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.07339 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 488523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488523 -389.39372 -389.39372 -72.99291 -44.213698 0.013988137 -174.77902 -389.39372 0 488600 -389.39396 -389.39396 -1.4369765 -4.4788287 -0.37821335 0.54611259 -389.39396 0 488700 -389.39397 -389.39397 -0.30774426 -0.75808854 -0.20495262 0.039808368 -389.39397 0 488800 -389.39397 -389.39397 -0.62917079 -0.94205179 -0.025268696 -0.92019189 -389.39397 0 488900 -389.39397 -389.39397 -0.08321165 0.17641387 0.11518893 -0.54123775 -389.39397 0 489000 -389.39397 -389.39397 0.00036054175 0.0018071312 -0.00013444363 -0.00059106227 -389.39397 0 489100 -389.39397 -389.39397 -0.00035211315 -0.00035124954 -0.00030135517 -0.00040373475 -389.39397 0 489200 -389.39397 -389.39397 8.5977859e-07 9.3399318e-07 8.0531796e-07 8.4002462e-07 -389.39397 0 489295 -389.39397 -389.39397 -2.2950095e-08 -2.1033302e-08 -2.499048e-08 -2.2826504e-08 -389.39397 0 Loop time of 0.849531 on 1 procs for 772 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 = -389.393717952 -389.393966316 -389.393966316 Force two-norm initial, final = 0.219274 5.349e-11 Force max component initial, final = 0.210704 3.01216e-11 Final line search alpha, max atom move = 1 3.01216e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72857 | 0.72857 | 0.72857 | 0.0 | 85.76 Neigh | 0.019427 | 0.019427 | 0.019427 | 0.0 | 2.29 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 2.86 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.07626 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 489295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489295 -389.38983 -389.38983 -30.550732 -20.567938 12.779063 -83.86332 -389.38983 0 489300 -389.38985 -389.38985 -13.059896 -9.795903 -46.620889 17.237103 -389.38985 0 489400 -389.38987 -389.38987 1.0564902 0.86529132 1.5007335 0.80344592 -389.38987 0 489500 -389.38987 -389.38987 -0.33847867 0.3686401 -0.59115926 -0.79291685 -389.38987 0 489600 -389.38987 -389.38987 -0.080722585 0.17802618 -0.40045618 -0.019737754 -389.38987 0 489700 -389.38987 -389.38987 0.0055049421 -0.18966743 0.29834369 -0.092161437 -389.38987 0 489800 -389.38987 -389.38987 0.00032611518 -0.0014836162 0.00035750104 0.0021044607 -389.38987 0 489900 -389.38987 -389.38987 8.7737671e-05 7.402112e-05 0.00011156188 7.7630014e-05 -389.38987 0 489957 -389.38987 -389.38987 -5.8421294e-08 -3.1458651e-07 8.9544099e-08 4.9778532e-08 -389.38987 0 Loop time of 0.713141 on 1 procs for 662 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 = -389.389828488 -389.389874296 -389.389874296 Force two-norm initial, final = 0.106802 2.0637e-09 Force max component initial, final = 0.101088 4.18554e-10 Final line search alpha, max atom move = 1 4.18554e-10 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61835 | 0.61835 | 0.61835 | 0.0 | 86.71 Neigh | 0.0098801 | 0.0098801 | 0.0098801 | 0.0 | 1.39 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 2.84 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.10 Other | | 0.06378 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 489957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489957 -389.3663 -389.3663 16.719268 7.5988802 26.385193 16.173731 -389.3663 0 490000 -389.3665 -389.3665 0.054451406 0.8106691 -0.61270599 -0.034608894 -389.3665 0 490100 -389.36651 -389.36651 -0.35190598 -0.28028659 -0.40182201 -0.37360934 -389.36651 0 490200 -389.36651 -389.36651 0.093722554 0.10024583 0.10927735 0.071644485 -389.36651 0 490300 -389.36651 -389.36651 0.00021331746 0.0054940831 -0.008640611 0.0037864803 -389.36651 0 490400 -389.36651 -389.36651 5.1592746e-09 1.0320412e-07 -2.7087365e-08 -6.0638929e-08 -389.36651 0 490493 -389.36651 -389.36651 3.2400574e-10 7.7077429e-10 4.5286395e-09 -4.3273965e-09 -389.36651 0 Loop time of 0.559498 on 1 procs for 536 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 = -389.366295493 -389.366506308 -389.366506308 Force two-norm initial, final = 0.0652921 1.41229e-11 Force max component initial, final = 0.0318031 5.45855e-12 Final line search alpha, max atom move = 1 5.45855e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49074 | 0.49074 | 0.49074 | 0.0 | 87.71 Neigh | 0.0023909 | 0.0023909 | 0.0023909 | 0.0 | 0.43 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.76 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.05023 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 490493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490493 -389.32514 -389.32514 66.758437 42.173962 38.974276 119.12707 -389.32514 0 490500 -389.3257 -389.3257 -9.3834233 1.5111618 0.31223635 -29.973668 -389.3257 0 490600 -389.3259 -389.3259 0.062492165 0.72135002 0.36099433 -0.89486785 -389.3259 0 490700 -389.3259 -389.3259 0.64214813 0.62263015 0.8481452 0.45566903 -389.3259 0 490800 -389.3259 -389.3259 0.23647419 0.34656295 0.17785736 0.18500228 -389.3259 0 490900 -389.3259 -389.3259 -0.013996884 -0.072424058 0.050281527 -0.019848121 -389.3259 0 491000 -389.3259 -389.3259 0.039175224 0.038236962 0.035874179 0.043414531 -389.3259 0 491100 -389.3259 -389.3259 -0.00099986215 0.00082955057 -0.0044229328 0.00059379585 -389.3259 0 491200 -389.3259 -389.3259 0.00072424606 0.00073015749 0.00073556454 0.00070701616 -389.3259 0 491300 -389.3259 -389.3259 1.5513165e-09 3.5635882e-08 -1.3435624e-08 -1.7546309e-08 -389.3259 0 491400 -389.3259 -389.3259 -1.4453001e-08 5.4594823e-09 -2.2273434e-08 -2.654505e-08 -389.3259 0 491451 -389.3259 -389.3259 -3.7899038e-10 -6.3137292e-09 -6.252137e-10 5.8019717e-09 -389.3259 0 Loop time of 1.00609 on 1 procs for 958 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 = -389.325139931 -389.325902116 -389.325902116 Force two-norm initial, final = 0.182476 1.34976e-11 Force max component initial, final = 0.143595 7.61191e-12 Final line search alpha, max atom move = 1 7.61191e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8683 | 0.8683 | 0.8683 | 0.0 | 86.30 Neigh | 0.019596 | 0.019596 | 0.019596 | 0.0 | 1.95 Comm | 0.028383 | 0.028383 | 0.028383 | 0.0 | 2.82 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.10 Other | | 0.08858 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 491451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491451 -389.27074 -389.27074 116.04841 80.737233 48.748019 218.65998 -389.27074 0 491500 -389.27231 -389.27231 -17.344829 -14.110599 -19.259815 -18.664073 -389.27231 0 491600 -389.2724 -389.2724 -0.76769777 -1.9906925 0.80190292 -1.1143038 -389.2724 0 491700 -389.2724 -389.2724 -0.96462966 -1.0703688 -0.65957029 -1.1639499 -389.2724 0 491800 -389.2724 -389.2724 -0.37646363 -0.10629991 -0.56323704 -0.45985395 -389.2724 0 491900 -389.2724 -389.2724 -0.063511864 -0.071677219 -0.055711648 -0.063146725 -389.2724 0 492000 -389.2724 -389.2724 -0.035014567 -0.053781962 -0.015668565 -0.035593173 -389.2724 0 492100 -389.2724 -389.2724 -0.029686057 -0.049086824 -0.014038434 -0.025932914 -389.2724 0 492113 -389.2724 -389.2724 0.0064578876 -0.00091221053 0.012014976 0.0082708975 -389.2724 0 Loop time of 0.735392 on 1 procs for 662 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 = -389.270743849 -389.272401223 -389.272401223 Force two-norm initial, final = 0.311452 2.93861e-05 Force max component initial, final = 0.263608 1.44885e-05 Final line search alpha, max atom move = 1 1.44885e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60672 | 0.60672 | 0.60672 | 0.0 | 82.50 Neigh | 0.043337 | 0.043337 | 0.043337 | 0.0 | 5.89 Comm | 0.022014 | 0.022014 | 0.022014 | 0.0 | 2.99 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.06251 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 88 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 : 492113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492113 -389.20934 -389.20934 162.72359 124.78679 54.647137 308.73685 -389.20934 0 492200 -389.21202 -389.21202 15.680688 16.062983 15.308788 15.670293 -389.21202 0 492300 -389.21213 -389.21213 -1.9723381 -1.3242648 -2.8968713 -1.6958781 -389.21213 0 492400 -389.21213 -389.21213 0.21986251 0.17318892 0.38781215 0.09858647 -389.21213 0 492500 -389.21213 -389.21213 0.023130816 0.073771079 0.023166032 -0.027544661 -389.21213 0 492600 -389.21213 -389.21213 0.00075067784 0.0020890437 4.08262e-06 0.00015890722 -389.21213 0 492700 -389.21213 -389.21213 0.00010167519 0.00013774158 -0.00013201774 0.00029930172 -389.21213 0 492800 -389.21213 -389.21213 1.4097139e-06 3.8757733e-06 -1.227717e-06 1.5810854e-06 -389.21213 0 492898 -389.21213 -389.21213 -1.6830171e-08 -2.506468e-08 -1.3657496e-08 -1.1768338e-08 -389.21213 0 Loop time of 0.860668 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20934365 -389.212131169 -389.212131169 Force two-norm initial, final = 0.432336 4.1633e-11 Force max component initial, final = 0.372293 3.02359e-11 Final line search alpha, max atom move = 1 3.02359e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71473 | 0.71473 | 0.71473 | 0.0 | 83.04 Neigh | 0.047481 | 0.047481 | 0.047481 | 0.0 | 5.52 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 2.93 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.10 Other | | 0.07228 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 492898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492898 -389.17283 -389.17283 173.78355 63.826694 114.75534 342.76863 -389.17283 0 492900 -389.17291 -389.17291 -12.551232 8.1078151 0.69134684 -46.452857 -389.17291 0 493000 -389.17474 -389.17474 -3.2373216 -10.591992 4.4404021 -3.5603755 -389.17474 0 493100 -389.17475 -389.17475 0.8994682 0.54201409 0.52589357 1.6304969 -389.17475 0 493200 -389.17476 -389.17476 0.82581782 0.43320627 0.43789315 1.606354 -389.17476 0 493300 -389.17476 -389.17476 0.039514561 0.066081102 0.029169477 0.023293102 -389.17476 0 493400 -389.17476 -389.17476 -0.0044508542 0.0047792669 -0.017768711 -0.00036311813 -389.17476 0 493500 -389.17476 -389.17476 -0.063064507 -0.060624139 -0.071320727 -0.057248654 -389.17476 0 493600 -389.17476 -389.17476 -0.0086239311 -0.0042905759 -0.010823048 -0.010758169 -389.17476 0 493700 -389.17476 -389.17476 -0.00082304082 -0.00093671231 -0.00076765425 -0.00076475591 -389.17476 0 493800 -389.17476 -389.17476 2.6854125e-07 1.5596673e-06 -3.6854251e-07 -3.8550105e-07 -389.17476 0 493900 -389.17476 -389.17476 -1.1207562e-08 -1.093123e-08 -1.2316681e-08 -1.0374775e-08 -389.17476 0 493973 -389.17476 -389.17476 3.5915632e-09 6.6784162e-09 6.3944599e-09 -2.2981866e-09 -389.17476 0 Loop time of 1.18624 on 1 procs for 1075 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 = -389.172829538 -389.174756967 -389.174756967 Force two-norm initial, final = 0.453727 1.25128e-11 Force max component initial, final = 0.41348 8.06015e-12 Final line search alpha, max atom move = 1 8.06015e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 85.29 Neigh | 0.035307 | 0.035307 | 0.035307 | 0.0 | 2.98 Comm | 0.033728 | 0.033728 | 0.033728 | 0.0 | 2.84 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.10 Other | | 0.104 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 493973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493973 -389.11051 -389.11051 229.94946 197.79107 69.083498 422.97381 -389.11051 0 494000 -389.11501 -389.11501 3.9573312 -42.88319 24.955862 29.799322 -389.11501 0 494100 -389.11551 -389.11551 -2.5516435 -3.1083954 -2.991487 -1.555048 -389.11551 0 494200 -389.11552 -389.11552 -2.3048122 -2.7690677 -2.3268644 -1.8185045 -389.11552 0 494300 -389.11552 -389.11552 -0.43317834 -0.090003853 -0.594897 -0.61463418 -389.11552 0 494400 -389.11552 -389.11552 -0.047746498 -0.042436033 -0.16691773 0.066114266 -389.11552 0 494500 -389.11552 -389.11552 0.026386264 0.053605385 0.038772948 -0.013219541 -389.11552 0 494600 -389.11552 -389.11552 0.00047947437 0.00017533581 -0.0011656961 0.0024287834 -389.11552 0 494700 -389.11552 -389.11552 0.00088175341 0.00085667714 0.00085567109 0.000932912 -389.11552 0 494800 -389.11552 -389.11552 -3.8297342e-06 -4.4479821e-06 -3.3198741e-06 -3.7213464e-06 -389.11552 0 494852 -389.11552 -389.11552 4.8424847e-08 4.8881943e-08 4.9400697e-08 4.6991901e-08 -389.11552 0 Loop time of 0.961575 on 1 procs for 879 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 = -389.110511892 -389.115517524 -389.115517524 Force two-norm initial, final = 0.596539 1.11482e-10 Force max component initial, final = 0.51042 5.96541e-11 Final line search alpha, max atom move = 1 5.96541e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8115 | 0.8115 | 0.8115 | 0.0 | 84.39 Neigh | 0.038202 | 0.038202 | 0.038202 | 0.0 | 3.97 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 2.88 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.11 Other | | 0.08297 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 81 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 : 494852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494852 -389.06003 -389.06003 257.84273 243.02685 63.687063 466.81428 -389.06003 0 494900 -389.06556 -389.06556 -65.212843 -68.133817 -44.814702 -82.69001 -389.06556 0 495000 -389.06591 -389.06591 -2.089889 -2.036781 -0.75962838 -3.4732577 -389.06591 0 495100 -389.06592 -389.06592 -0.075526209 -0.110735 -0.11715748 0.0013138538 -389.06592 0 495200 -389.06592 -389.06592 0.015259782 0.00057015035 0.095418683 -0.050209487 -389.06592 0 495300 -389.06592 -389.06592 0.0090342055 0.011762581 0.033279332 -0.017939297 -389.06592 0 495311 -389.06592 -389.06592 -6.3334073e-05 0.00012571141 -0.00022511073 -9.0602899e-05 -389.06592 0 Loop time of 0.527615 on 1 procs for 459 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 = -389.060031491 -389.065917294 -389.065917294 Force two-norm initial, final = 0.66464 1.5396e-06 Force max component initial, final = 0.563642 3.46663e-07 Final line search alpha, max atom move = 1 3.46663e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4351 | 0.4351 | 0.4351 | 0.0 | 82.47 Neigh | 0.031194 | 0.031194 | 0.031194 | 0.0 | 5.91 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 2.95 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.04516 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 63 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 : 495311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495311 -389.02401 -389.02401 266.86921 272.20675 53.613676 474.78719 -389.02401 0 495400 -389.02978 -389.02978 12.998054 17.813442 8.6657642 12.514956 -389.02978 0 495500 -389.02989 -389.02989 2.5486616 2.7203828 2.2590141 2.6665879 -389.02989 0 495600 -389.02989 -389.02989 0.16845152 0.13069883 0.14520915 0.22944658 -389.02989 0 495700 -389.02989 -389.02989 -0.00012986875 -0.00013468391 -0.00016861413 -8.6308213e-05 -389.02989 0 495800 -389.02989 -389.02989 3.6323791e-06 6.8072673e-06 9.9841683e-07 3.0914532e-06 -389.02989 0 495900 -389.02989 -389.02989 -3.1907102e-08 1.0439586e-08 -4.8715515e-08 -5.7445378e-08 -389.02989 0 495943 -389.02989 -389.02989 -3.5946799e-09 -1.7005469e-08 2.0290627e-08 -1.4069197e-08 -389.02989 0 Loop time of 0.748123 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 = -389.02400805 -389.029887167 -389.029887167 Force two-norm initial, final = 0.685182 4.43949e-11 Force max component initial, final = 0.573652 2.45388e-11 Final line search alpha, max atom move = 1 2.45388e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6179 | 0.6179 | 0.6179 | 0.0 | 82.59 Neigh | 0.040896 | 0.040896 | 0.040896 | 0.0 | 5.47 Comm | 0.022737 | 0.022737 | 0.022737 | 0.0 | 3.04 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.03 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Other | | 0.06563 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 495943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495943 -389.00302 -389.00302 252.86108 275.8594 40.616311 442.10754 -389.00302 0 496000 -389.00735 -389.00735 -1.7099435 -1.5311852 -9.2483278 5.6496825 -389.00735 0 496100 -389.00786 -389.00786 1.811203 2.0324442 1.8738296 1.5273351 -389.00786 0 496200 -389.00787 -389.00787 0.94610607 0.88376003 1.0000293 0.95452889 -389.00787 0 496300 -389.00787 -389.00787 0.018904011 0.024230668 0.015481698 0.016999665 -389.00787 0 496389 -389.00787 -389.00787 6.5047205e-05 -0.0062010557 0.0022555145 0.0041406829 -389.00787 0 Loop time of 0.526213 on 1 procs for 446 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 = -389.00302369 -389.007867976 -389.007867976 Force two-norm initial, final = 0.648155 9.65502e-06 Force max component initial, final = 0.534547 7.50112e-06 Final line search alpha, max atom move = 1 7.50112e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42419 | 0.42419 | 0.42419 | 0.0 | 80.61 Neigh | 0.041729 | 0.041729 | 0.041729 | 0.0 | 7.93 Comm | 0.016064 | 0.016064 | 0.016064 | 0.0 | 3.05 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.09 Other | | 0.04364 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 88 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 : 496389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496389 -388.99406 -388.99406 215.8478 249.52444 26.704369 371.31459 -388.99406 0 496400 -388.99607 -388.99607 -64.746899 -96.26245 -118.8551 20.876857 -388.99607 0 496500 -388.99722 -388.99722 -1.5288238 -6.5569308 2.401224 -0.43076469 -388.99722 0 496600 -388.99723 -388.99723 -1.4595138 -0.84666725 -1.0376493 -2.494225 -388.99723 0 496700 -388.99723 -388.99723 0.13976584 0.14014522 0.13978265 0.13936965 -388.99723 0 496800 -388.99723 -388.99723 -0.00034270575 0.0013979537 -0.000649777 -0.0017762939 -388.99723 0 496900 -388.99723 -388.99723 5.9245041e-05 -0.0002266637 6.4379269e-05 0.00034001955 -388.99723 0 497000 -388.99723 -388.99723 -1.0795159e-06 -9.1537186e-07 -8.83315e-07 -1.4398608e-06 -388.99723 0 497100 -388.99723 -388.99723 -4.2512814e-08 -2.6005491e-09 -1.4095505e-08 -1.1084239e-07 -388.99723 0 497200 -388.99723 -388.99723 4.3419429e-09 2.4477993e-09 1.312005e-08 -2.5420207e-09 -388.99723 0 497211 -388.99723 -388.99723 -6.5713218e-09 -1.9759638e-09 -8.4805614e-09 -9.2574402e-09 -388.99723 0 Loop time of 0.933124 on 1 procs for 822 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 = -388.994056701 -388.997233206 -388.997233206 Force two-norm initial, final = 0.553663 1.69916e-11 Force max component initial, final = 0.449252 1.12002e-11 Final line search alpha, max atom move = 1 1.12002e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78651 | 0.78651 | 0.78651 | 0.0 | 84.29 Neigh | 0.037195 | 0.037195 | 0.037195 | 0.0 | 3.99 Comm | 0.026961 | 0.026961 | 0.026961 | 0.0 | 2.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.10 Other | | 0.08131 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 77 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 : 497211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497211 -388.99239 -388.99239 160.88506 196.08316 13.389176 273.18285 -388.99239 0 497300 -388.9939 -388.9939 -1.8377155 -3.0607115 -1.609296 -0.84313905 -388.9939 0 497400 -388.99395 -388.99395 0.44039321 -0.63737536 2.2107824 -0.25222739 -388.99395 0 497500 -388.99395 -388.99395 0.044734166 0.019055227 0.077103018 0.038044255 -388.99395 0 497600 -388.99395 -388.99395 -0.10135998 -0.11828565 -0.080830832 -0.10496346 -388.99395 0 497700 -388.99395 -388.99395 1.5766586e-05 2.4867824e-05 1.7325093e-05 5.1068415e-06 -388.99395 0 497781 -388.99395 -388.99395 3.5897546e-07 6.2330149e-07 5.0950109e-07 -5.58762e-08 -388.99395 0 Loop time of 0.639963 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 = -388.992389869 -388.993952919 -388.993952919 Force two-norm initial, final = 0.414417 3.32528e-09 Force max component initial, final = 0.330704 8.01265e-10 Final line search alpha, max atom move = 1 8.01265e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53546 | 0.53546 | 0.53546 | 0.0 | 83.67 Neigh | 0.030111 | 0.030111 | 0.030111 | 0.0 | 4.71 Comm | 0.018604 | 0.018604 | 0.018604 | 0.0 | 2.91 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.05503 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 64 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 : 497781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497781 -388.99396 -388.99396 97.207715 125.29865 1.714665 164.60983 -388.99396 0 497800 -388.9943 -388.9943 -2.5812916 3.4101651 -5.5967037 -5.5573361 -388.9943 0 497900 -388.99443 -388.99443 -4.724314 -6.041543 -2.0775606 -6.0538384 -388.99443 0 498000 -388.99443 -388.99443 0.009267847 -0.0043020516 0.0069861526 0.02511944 -388.99443 0 498100 -388.99443 -388.99443 -0.00019924032 0.015589962 -0.03444613 0.018258447 -388.99443 0 498200 -388.99443 -388.99443 -1.5434913e-07 -3.0797965e-07 7.8657399e-07 -9.4164172e-07 -388.99443 0 498300 -388.99443 -388.99443 -6.9620718e-08 -8.4314504e-08 -6.0139478e-08 -6.4408173e-08 -388.99443 0 498316 -388.99443 -388.99443 -5.6188805e-09 2.9766228e-09 -1.6955304e-08 -2.8779599e-09 -388.99443 0 Loop time of 0.606898 on 1 procs for 535 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 = -388.993955027 -388.99443212 -388.99443212 Force two-norm initial, final = 0.253642 2.72367e-11 Force max component initial, final = 0.199348 2.05402e-11 Final line search alpha, max atom move = 1 2.05402e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5147 | 0.5147 | 0.5147 | 0.0 | 84.81 Neigh | 0.021322 | 0.021322 | 0.021322 | 0.0 | 3.51 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 2.84 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.10 Other | | 0.05294 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 498316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498316 -388.99644 -388.99644 29.194232 44.164572 -8.7962308 52.214354 -388.99644 0 498400 -388.99646 -388.99646 -1.4236562 -2.1975781 -1.2426441 -0.83074641 -388.99646 0 498500 -388.99646 -388.99646 -0.45717231 -0.74663955 -0.41366875 -0.21120862 -388.99646 0 498600 -388.99646 -388.99646 -0.43285348 -0.66996602 -0.14353773 -0.4850567 -388.99646 0 498700 -388.99646 -388.99646 0.1311228 -0.016105223 -1.1629129 1.5723865 -388.99646 0 498800 -388.99646 -388.99646 0.031489927 0.039938849 0.040401084 0.014129846 -388.99646 0 498820 -388.99646 -388.99646 0.0029795421 0.0090590808 0.0029211913 -0.0030416457 -388.99646 0 Loop time of 0.550283 on 1 procs for 504 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 = -388.996437072 -388.996458433 -388.996458433 Force two-norm initial, final = 0.0837252 1.33965e-05 Force max component initial, final = 0.0632471 1.09734e-05 Final line search alpha, max atom move = 1 1.09734e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48121 | 0.48121 | 0.48121 | 0.0 | 87.45 Neigh | 0.0040801 | 0.0040801 | 0.0040801 | 0.0 | 0.74 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 2.73 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.04925 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 498820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498820 -388.99924 -388.99924 -40.060694 -40.838833 -18.388549 -60.954699 -388.99924 0 498900 -388.99942 -388.99942 -0.48707808 -3.178682 4.0606233 -2.3431755 -388.99942 0 499000 -388.99943 -388.99943 0.018770053 -0.018983669 0.041676501 0.033617328 -388.99943 0 499058 -388.99943 -388.99943 0.034471938 0.020921054 0.035192556 0.047302203 -388.99943 0 Loop time of 0.279388 on 1 procs for 238 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 = -388.99924439 -388.999428219 -388.999428219 Force two-norm initial, final = 0.096954 8.07126e-05 Force max component initial, final = 0.0738382 5.72995e-05 Final line search alpha, max atom move = 1 5.72995e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22631 | 0.22631 | 0.22631 | 0.0 | 81.00 Neigh | 0.021511 | 0.021511 | 0.021511 | 0.0 | 7.70 Comm | 0.0084076 | 0.0084076 | 0.0084076 | 0.0 | 3.01 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.09 Other | | 0.02286 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 499058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499058 -389.00346 -389.00346 -105.93193 -120.89297 -26.925337 -169.97748 -389.00346 0 499100 -389.0043 -389.0043 -5.7533493 13.81556 -22.009304 -9.0663036 -389.0043 0 499200 -389.00438 -389.00438 -0.99545477 -1.9914472 0.20588562 -1.2008028 -389.00438 0 499300 -389.00438 -389.00438 1.1905165 0.99621793 1.2570326 1.3182989 -389.00438 0 499400 -389.00438 -389.00438 0.0089992853 0.010797622 0.0075115874 0.0086886465 -389.00438 0 499500 -389.00438 -389.00438 -3.9669555e-05 -4.88424e-05 -2.3744809e-05 -4.6421456e-05 -389.00438 0 499600 -389.00438 -389.00438 -4.9169011e-08 2.995776e-07 -6.465041e-07 1.9941948e-07 -389.00438 0 499700 -389.00438 -389.00438 -1.7267648e-07 -2.1546095e-07 -1.7310998e-07 -1.294585e-07 -389.00438 0 499724 -389.00438 -389.00438 -2.4833271e-09 2.4397446e-08 -2.9501552e-08 -2.345875e-09 -389.00438 0 Loop time of 0.725133 on 1 procs for 666 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 = -389.003459073 -389.00438004 -389.00438004 Force two-norm initial, final = 0.262965 4.65963e-11 Force max component initial, final = 0.205882 3.57211e-11 Final line search alpha, max atom move = 1 3.57211e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62305 | 0.62305 | 0.62305 | 0.0 | 85.92 Neigh | 0.018056 | 0.018056 | 0.018056 | 0.0 | 2.49 Comm | 0.020305 | 0.020305 | 0.020305 | 0.0 | 2.80 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.10 Other | | 0.06288 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 499724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499724 -389.01171 -389.01171 -166.0731 -190.00912 -35.405496 -272.80469 -389.01171 0 499800 -389.01377 -389.01377 16.097451 19.325504 17.68263 11.284221 -389.01377 0 499900 -389.01387 -389.01387 0.45373096 1.3087046 0.34090136 -0.28841306 -389.01387 0 500000 -389.01387 -389.01387 0.84335016 0.41556481 0.62111121 1.4933745 -389.01387 0 500100 -389.01387 -389.01387 -0.070421516 -0.0058770223 -0.16655094 -0.038836581 -389.01387 0 500200 -389.01387 -389.01387 -0.0018698293 -0.0020082994 -0.0015556294 -0.0020455592 -389.01387 0 500300 -389.01387 -389.01387 -8.8970166e-07 -2.4585746e-06 1.5739345e-07 -3.6792381e-07 -389.01387 0 500400 -389.01387 -389.01387 6.0296403e-10 -2.8201859e-09 2.5733117e-09 2.0557663e-09 -389.01387 0 500500 -389.01387 -389.01387 -3.7560502e-09 -1.5625977e-09 -1.0530343e-09 -8.6525187e-09 -389.01387 0 500563 -389.01387 -389.01387 2.5927282e-09 -3.7601886e-09 5.0086862e-09 6.5296869e-09 -389.01387 0 Loop time of 0.955742 on 1 procs for 839 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 = -389.011709621 -389.013870737 -389.013870737 Force two-norm initial, final = 0.416466 1.35766e-11 Force max component initial, final = 0.330342 7.90673e-12 Final line search alpha, max atom move = 1 7.90673e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80959 | 0.80959 | 0.80959 | 0.0 | 84.71 Neigh | 0.035422 | 0.035422 | 0.035422 | 0.0 | 3.71 Comm | 0.027187 | 0.027187 | 0.027187 | 0.0 | 2.84 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.09 Other | | 0.08248 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 500563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500563 -389.02771 -389.02771 -218.58594 -243.53878 -44.828752 -367.3903 -389.02771 0 500600 -389.03111 -389.03111 -17.95654 -18.146879 -4.1771564 -31.545585 -389.03111 0 500700 -389.03143 -389.03143 -0.6063503 -0.16296072 -1.097025 -0.55906514 -389.03143 0 500800 -389.03145 -389.03145 -3.0507088 -2.2833616 -3.037064 -3.8317009 -389.03145 0 500900 -389.03145 -389.03145 0.12979824 0.12860004 -0.26010293 0.52089761 -389.03145 0 501000 -389.03145 -389.03145 0.00011293307 0.0020234571 -0.0088176048 0.0071329469 -389.03145 0 501012 -389.03145 -389.03145 -0.0023255947 -0.00059961214 -0.010889473 0.0045123012 -389.03145 0 Loop time of 0.519472 on 1 procs for 449 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 = -389.027709887 -389.031450781 -389.031450781 Force two-norm initial, final = 0.551358 1.44731e-05 Force max component initial, final = 0.444692 1.31713e-05 Final line search alpha, max atom move = 1 1.31713e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41725 | 0.41725 | 0.41725 | 0.0 | 80.32 Neigh | 0.043037 | 0.043037 | 0.043037 | 0.0 | 8.28 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 3.06 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.09 Other | | 0.04271 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 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 : 501012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501012 -389.05533 -389.05533 -260.04515 -275.9895 -55.556824 -448.58913 -389.05533 0 501100 -389.06048 -389.06048 -3.8255586 -5.7428851 -5.8142538 0.080462935 -389.06048 0 501200 -389.06063 -389.06063 0.13781359 0.3162246 0.25712446 -0.15990829 -389.06063 0 501300 -389.06063 -389.06063 0.31117638 0.45708226 0.31235993 0.16408695 -389.06063 0 501400 -389.06063 -389.06063 -0.12012394 0.46829298 -1.1369967 0.30833196 -389.06063 0 501500 -389.06063 -389.06063 0.0011905245 0.0015249331 -0.010220391 0.012267032 -389.06063 0 501600 -389.06063 -389.06063 -8.580161e-06 -0.00010344769 0.00019829924 -0.00012059203 -389.06063 0 501700 -389.06063 -389.06063 1.9033963e-08 1.9093734e-08 -5.2967215e-07 5.6768031e-07 -389.06063 0 501756 -389.06063 -389.06063 -2.1486083e-08 -3.2255564e-07 -1.8614463e-07 4.4424201e-07 -389.06063 0 Loop time of 0.867808 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 = -389.055332901 -389.06063289 -389.06063289 Force two-norm initial, final = 0.659007 7.26169e-10 Force max component initial, final = 0.542678 5.3742e-10 Final line search alpha, max atom move = 1 5.3742e-10 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72461 | 0.72461 | 0.72461 | 0.0 | 83.50 Neigh | 0.042577 | 0.042577 | 0.042577 | 0.0 | 4.91 Comm | 0.025403 | 0.025403 | 0.025403 | 0.0 | 2.93 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.09 Other | | 0.07425 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 84 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 : 501756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501756 -389.09708 -389.09708 -285.37946 -282.44631 -66.231181 -507.46088 -389.09708 0 501800 -389.10304 -389.10304 53.833018 73.511881 -1.5831511 89.570324 -389.10304 0 501900 -389.10335 -389.10335 -5.9792092 -5.205941 -2.9679374 -9.7637493 -389.10335 0 502000 -389.10336 -389.10336 -4.4728076 -3.1887199 -9.084917 -1.1447859 -389.10336 0 502100 -389.10337 -389.10337 -1.9318525 0.26074045 -4.585794 -1.4705039 -389.10337 0 502200 -389.10337 -389.10337 0.040389118 0.64821027 0.79667545 -1.3237184 -389.10337 0 502300 -389.10337 -389.10337 -0.21866768 -0.055734256 -0.18664765 -0.41362112 -389.10337 0 502400 -389.10337 -389.10337 0.092797511 0.097168725 0.32697302 -0.14574921 -389.10337 0 502500 -389.10337 -389.10337 0.0026807859 0.0038928413 0.0016889509 0.0024605656 -389.10337 0 502600 -389.10337 -389.10337 0.00021248451 0.00022509734 0.0001931808 0.00021917539 -389.10337 0 502700 -389.10337 -389.10337 1.3080767e-07 7.5722363e-08 2.3980192e-07 7.6898737e-08 -389.10337 0 502800 -389.10337 -389.10337 4.3690708e-09 1.354114e-08 4.5539151e-09 -4.9878424e-09 -389.10337 0 502900 -389.10337 -389.10337 -3.0784296e-08 -1.1789015e-08 -2.8615807e-08 -5.1948065e-08 -389.10337 0 502950 -389.10337 -389.10337 6.7509456e-10 -8.3946625e-10 -2.8043509e-09 5.6691008e-09 -389.10337 0 Loop time of 1.36206 on 1 procs for 1194 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 = -389.097076144 -389.103374926 -389.103374926 Force two-norm initial, final = 0.727493 7.97204e-12 Force max component initial, final = 0.613499 6.85392e-12 Final line search alpha, max atom move = 1 6.85392e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1346 | 1.1346 | 1.1346 | 0.0 | 83.30 Neigh | 0.070025 | 0.070025 | 0.070025 | 0.0 | 5.14 Comm | 0.039819 | 0.039819 | 0.039819 | 0.0 | 2.92 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.09 Other | | 0.1161 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502950 -389.1523 -389.1523 -289.48522 -261.94269 -73.349843 -533.16314 -389.1523 0 503000 -389.15814 -389.15814 -15.779648 -17.342027 -6.5756458 -23.421272 -389.15814 0 503100 -389.15862 -389.15862 -0.0071846313 -0.27426759 -0.36609556 0.61880925 -389.15862 0 503200 -389.15863 -389.15863 0.20923638 -0.17772932 1.04433 -0.23889151 -389.15863 0 503300 -389.15863 -389.15863 0.13660757 0.21684597 0.028871423 0.16410531 -389.15863 0 503400 -389.15863 -389.15863 0.010165478 0.049970128 0.028247044 -0.047720737 -389.15863 0 503500 -389.15863 -389.15863 0.11431463 0.086718131 0.081233636 0.17499213 -389.15863 0 503600 -389.15863 -389.15863 -0.011586585 -0.042494495 -0.021353609 0.029088349 -389.15863 0 503700 -389.15863 -389.15863 -0.10214147 -0.10805362 -0.10016466 -0.098206142 -389.15863 0 503800 -389.15863 -389.15863 2.8745668e-05 0.00013271398 -0.0022322401 0.0021857631 -389.15863 0 503900 -389.15863 -389.15863 0.00012695992 0.00013922214 0.0001155753 0.00012608232 -389.15863 0 504000 -389.15863 -389.15863 -1.7470652e-08 1.1853011e-07 1.6627e-07 -3.3721207e-07 -389.15863 0 504088 -389.15863 -389.15863 -1.7529401e-08 -1.7447977e-08 -1.8395805e-08 -1.6744421e-08 -389.15863 0 Loop time of 1.28388 on 1 procs for 1138 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 = -389.152303524 -389.158626415 -389.158626415 Force two-norm initial, final = 0.745147 4.25339e-11 Force max component initial, final = 0.644128 2.22062e-11 Final line search alpha, max atom move = 1 2.22062e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 83.95 Neigh | 0.057673 | 0.057673 | 0.057673 | 0.0 | 4.49 Comm | 0.037051 | 0.037051 | 0.037051 | 0.0 | 2.89 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.10 Other | | 0.1098 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504088 -389.21658 -389.21658 -273.60262 -221.84128 -75.22764 -523.73893 -389.21658 0 504100 -389.22042 -389.22042 -42.829786 -40.582438 -38.370951 -49.535969 -389.22042 0 504200 -389.22202 -389.22202 10.554423 -12.539958 43.241496 0.9617316 -389.22202 0 504300 -389.22204 -389.22204 2.2513185 0.95280406 1.9746603 3.8264913 -389.22204 0 504400 -389.22204 -389.22204 -0.081629983 0.37385424 -0.59404393 -0.024700256 -389.22204 0 504500 -389.22204 -389.22204 -0.052695312 -0.042741045 -0.022289416 -0.093055474 -389.22204 0 504600 -389.22204 -389.22204 -0.051155477 -0.058235074 -0.046136545 -0.049094812 -389.22204 0 504700 -389.22204 -389.22204 -0.071964178 -0.073294707 -0.098904694 -0.043693133 -389.22204 0 504800 -389.22204 -389.22204 -0.1937787 -0.17960856 -0.21369642 -0.18803111 -389.22204 0 504900 -389.22204 -389.22204 -0.00252597 -0.0018379388 -0.0021502377 -0.0035897335 -389.22204 0 505000 -389.22204 -389.22204 -4.9487749e-05 -4.9520298e-05 -5.1379103e-05 -4.7563845e-05 -389.22204 0 505100 -389.22204 -389.22204 -3.0127441e-07 -2.9408415e-07 -3.0461042e-07 -3.0512866e-07 -389.22204 0 505152 -389.22204 -389.22204 7.2329398e-09 6.9620962e-09 6.0295e-09 8.7072233e-09 -389.22204 0 Loop time of 1.1591 on 1 procs for 1064 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 = -389.216578608 -389.222037389 -389.222037389 Force two-norm initial, final = 0.714151 2.23371e-11 Force max component initial, final = 0.632322 1.05136e-11 Final line search alpha, max atom move = 1 1.05136e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.985 | 0.985 | 0.985 | 0.0 | 84.98 Neigh | 0.040978 | 0.040978 | 0.040978 | 0.0 | 3.54 Comm | 0.033022 | 0.033022 | 0.033022 | 0.0 | 2.85 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.10 Other | | 0.09873 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 505152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505152 -389.28285 -389.28285 -242.55922 -173.25006 -71.179516 -483.24809 -389.28285 0 505200 -389.28663 -389.28663 12.063821 -4.7499176 5.102689 35.838692 -389.28663 0 505300 -389.28695 -389.28695 -0.46166004 -0.40287588 -0.3093678 -0.67273646 -389.28695 0 505400 -389.28696 -389.28696 -0.72220265 -0.74403727 -1.2650272 -0.15754347 -389.28696 0 505500 -389.28696 -389.28696 -0.31642595 -0.10093368 -0.66554031 -0.18280387 -389.28696 0 505600 -389.28696 -389.28696 -0.18213525 0.13948035 -0.3731199 -0.31276619 -389.28696 0 505700 -389.28696 -389.28696 -0.13456417 -0.36669277 -0.043877833 0.0068780863 -389.28696 0 505800 -389.28696 -389.28696 -0.21583887 -0.076010405 -0.28827717 -0.28322903 -389.28696 0 505900 -389.28696 -389.28696 0.12506745 0.16812841 0.08799302 0.11908091 -389.28696 0 506000 -389.28696 -389.28696 -4.6668346e-05 7.7651569e-05 -3.0953731e-05 -0.00018670288 -389.28696 0 Loop time of 0.974309 on 1 procs for 848 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 = -389.282845512 -389.286957023 -389.286957023 Force two-norm initial, final = 0.644371 8.58706e-07 Force max component initial, final = 0.583095 2.2531e-07 Final line search alpha, max atom move = 1 2.2531e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8122 | 0.8122 | 0.8122 | 0.0 | 83.36 Neigh | 0.050021 | 0.050021 | 0.050021 | 0.0 | 5.13 Comm | 0.02831 | 0.02831 | 0.02831 | 0.0 | 2.91 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.10 Other | | 0.08267 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 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 : 506000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506000 -389.34333 -389.34333 -201.43747 -124.5578 -61.228006 -418.5266 -389.34333 0 506100 -389.34597 -389.34597 -4.122106 -7.4323891 -1.2527238 -3.6812051 -389.34597 0 506200 -389.34602 -389.34602 -0.77418847 -1.796006 -0.91082942 0.38427001 -389.34602 0 506300 -389.34602 -389.34602 -0.53190727 -0.79589275 -0.6900136 -0.10981547 -389.34602 0 506400 -389.34602 -389.34602 -0.011335292 -0.018711636 0.054966399 -0.07026064 -389.34602 0 506500 -389.34602 -389.34602 -6.6400061e-05 0.00020575053 -0.00025723942 -0.00014771129 -389.34602 0 506600 -389.34602 -389.34602 -1.9810175e-06 1.0830557e-05 -4.607492e-06 -1.2166117e-05 -389.34602 0 506683 -389.34602 -389.34602 2.2320355e-07 -2.1934985e-08 6.2826944e-07 6.3276185e-08 -389.34602 0 Loop time of 0.777648 on 1 procs for 683 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 = -389.343326727 -389.346018231 -389.346018231 Force two-norm initial, final = 0.546772 1.83256e-09 Force max component initial, final = 0.504757 7.5738e-10 Final line search alpha, max atom move = 1 7.5738e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64061 | 0.64061 | 0.64061 | 0.0 | 82.38 Neigh | 0.04812 | 0.04812 | 0.04812 | 0.0 | 6.19 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 2.96 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.10 Other | | 0.06502 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 506683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506683 -389.39114 -389.39114 -156.13431 -84.066751 -46.726606 -337.60957 -389.39114 0 506700 -389.3923 -389.3923 -61.528728 -73.826788 -46.258473 -64.500923 -389.3923 0 506800 -389.39262 -389.39262 -6.4078484 -0.58640381 -5.8715026 -12.765639 -389.39262 0 506900 -389.39262 -389.39262 1.8353204 1.6631146 2.1915534 1.6512933 -389.39262 0 507000 -389.39262 -389.39262 0.80946542 1.0319634 0.74074193 0.65569097 -389.39262 0 507100 -389.39262 -389.39262 0.089443694 0.079619951 0.047082724 0.14162841 -389.39262 0 507200 -389.39262 -389.39262 0.064136386 0.023216393 0.0050909866 0.16410178 -389.39262 0 507300 -389.39262 -389.39262 0.064291401 0.095396974 -0.0059348166 0.10341205 -389.39262 0 507400 -389.39262 -389.39262 0.00046283674 -0.011184689 -0.055720643 0.068293843 -389.39262 0 507500 -389.39262 -389.39262 -1.1066283e-05 -4.1926841e-06 -3.7239619e-05 8.2334534e-06 -389.39262 0 507600 -389.39262 -389.39262 -7.7542654e-10 -7.1614257e-09 1.0467637e-08 -5.6324907e-09 -389.39262 0 507611 -389.39262 -389.39262 5.9038912e-08 8.4071875e-08 5.1681421e-08 4.1363439e-08 -389.39262 0 Loop time of 1.03758 on 1 procs for 928 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 = -389.391138607 -389.392623298 -389.392623298 Force two-norm initial, final = 0.433202 1.38788e-10 Force max component initial, final = 0.407015 1.01318e-10 Final line search alpha, max atom move = 1 1.01318e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87967 | 0.87967 | 0.87967 | 0.0 | 84.78 Neigh | 0.038504 | 0.038504 | 0.038504 | 0.0 | 3.71 Comm | 0.029598 | 0.029598 | 0.029598 | 0.0 | 2.85 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.10 Other | | 0.0886 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 507611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507611 -389.42131 -389.42131 -110.3172 -55.652453 -29.773346 -245.52581 -389.42131 0 507700 -389.42193 -389.42193 -0.97746297 -1.9864013 -0.019868772 -0.92611878 -389.42193 0 507800 -389.42193 -389.42193 -0.62853051 -0.24885502 -1.6068956 -0.029840873 -389.42193 0 507900 -389.42193 -389.42193 -0.64090096 -0.93684043 0.1624431 -1.1483055 -389.42193 0 508000 -389.42193 -389.42193 -0.11746716 -0.19204479 0.0023234182 -0.1626801 -389.42193 0 508087 -389.42193 -389.42193 0.00027021724 0.0045258889 -0.02181847 0.018103233 -389.42193 0 Loop time of 0.531302 on 1 procs for 476 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421308776 -389.421928859 -389.421928859 Force two-norm initial, final = 0.310441 3.49733e-05 Force max component initial, final = 0.295919 2.62905e-05 Final line search alpha, max atom move = 1 2.62905e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44434 | 0.44434 | 0.44434 | 0.0 | 83.63 Neigh | 0.026053 | 0.026053 | 0.026053 | 0.0 | 4.90 Comm | 0.015443 | 0.015443 | 0.015443 | 0.0 | 2.91 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.0449 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 508087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508087 -389.43107 -389.43107 -62.692936 -32.361035 -12.651704 -143.06607 -389.43107 0 508100 -389.43115 -389.43115 -3.8084379 -8.3601626 16.593286 -19.658437 -389.43115 0 508200 -389.4312 -389.4312 -0.36461438 -1.0564786 -0.26502305 0.22765856 -389.4312 0 508300 -389.4312 -389.4312 -0.11346551 -0.10583972 -0.099305489 -0.13525133 -389.4312 0 508400 -389.4312 -389.4312 -0.01116779 -0.018929896 -0.017445503 0.0028720295 -389.4312 0 508500 -389.4312 -389.4312 -0.034157418 -0.03142433 -0.034876919 -0.036171005 -389.4312 0 508514 -389.4312 -389.4312 -0.052690093 -0.063562535 -0.069020772 -0.025486973 -389.4312 0 Loop time of 0.476272 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 = energy tolerance Energy initial, next-to-last, final = -389.431065535 -389.431202258 -389.431202258 Force two-norm initial, final = 0.178415 0.000117977 Force max component initial, final = 0.172398 8.31601e-05 Final line search alpha, max atom move = 1 8.31601e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40363 | 0.40363 | 0.40363 | 0.0 | 84.75 Neigh | 0.018158 | 0.018158 | 0.018158 | 0.0 | 3.81 Comm | 0.013482 | 0.013482 | 0.013482 | 0.0 | 2.83 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.11 Other | | 0.0404 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 508514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508514 -389.41991 -389.41991 -13.608896 -7.2122632 2.8908937 -36.505319 -389.41991 0 508600 -389.41996 -389.41996 -0.50068124 -0.61413339 -0.47877595 -0.40913436 -389.41996 0 508700 -389.41996 -389.41996 0.0017579911 -0.00057708914 0.0002908575 0.0055602049 -389.41996 0 508711 -389.41996 -389.41996 -0.00017318872 -0.0018036709 -0.0015711394 0.0028552442 -389.41996 0 Loop time of 0.229599 on 1 procs for 197 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419910773 -389.419958635 -389.419958635 Force two-norm initial, final = 0.0525498 5.02171e-06 Force max component initial, final = 0.0439853 3.44037e-06 Final line search alpha, max atom move = 1 3.44037e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19464 | 0.19464 | 0.19464 | 0.0 | 84.77 Neigh | 0.0082536 | 0.0082536 | 0.0082536 | 0.0 | 3.59 Comm | 0.0064788 | 0.0064788 | 0.0064788 | 0.0 | 2.82 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.10 Other | | 0.01995 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 508711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508711 -389.38977 -389.38977 34.507113 20.376762 15.575049 67.56953 -389.38977 0 508800 -389.39008 -389.39008 -0.99839435 0.038965537 0.24644033 -3.2805889 -389.39008 0 508900 -389.39008 -389.39008 -0.10006012 -0.20398256 0.14213971 -0.23833751 -389.39008 0 509000 -389.39008 -389.39008 -0.21922046 -0.16071181 -0.364202 -0.13274758 -389.39008 0 509100 -389.39008 -389.39008 -0.0064096097 -0.0073161036 -0.0064133886 -0.0054993369 -389.39008 0 509200 -389.39008 -389.39008 1.9801471e-05 8.2588491e-05 1.5501364e-05 -3.8685442e-05 -389.39008 0 509300 -389.39008 -389.39008 9.6693518e-06 8.5874151e-06 6.9974591e-06 1.3423181e-05 -389.39008 0 509400 -389.39008 -389.39008 -2.9005411e-06 -4.9444903e-06 -3.2068495e-06 -5.5028344e-07 -389.39008 0 509500 -389.39008 -389.39008 -2.6245762e-09 -1.2726719e-08 1.5887469e-08 -1.1034479e-08 -389.39008 0 509600 -389.39008 -389.39008 -1.154253e-09 -5.9022585e-10 -1.8966229e-09 -9.7591021e-10 -389.39008 0 509614 -389.39008 -389.39008 1.568164e-10 2.1014978e-10 -3.0444322e-10 5.6474263e-10 -389.39008 0 Loop time of 1.00319 on 1 procs for 903 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 = -389.38976878 -389.39008458 -389.39008458 Force two-norm initial, final = 0.106106 1.45711e-12 Force max component initial, final = 0.0814136 6.80436e-13 Final line search alpha, max atom move = 1 6.80436e-13 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87129 | 0.87129 | 0.87129 | 0.0 | 86.85 Neigh | 0.014339 | 0.014339 | 0.014339 | 0.0 | 1.43 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 2.74 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.10 Other | | 0.08895 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 509614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509614 -389.34466 -389.34466 82.242584 55.296125 25.276213 166.15541 -389.34466 0 509700 -389.34551 -389.34551 -5.0456254 22.566394 -36.448234 -1.2550362 -389.34551 0 509800 -389.34553 -389.34553 0.36949393 0.36824087 0.38642143 0.3538195 -389.34553 0 509900 -389.34553 -389.34553 -0.043835025 -0.04689767 -0.044859978 -0.039747426 -389.34553 0 510000 -389.34553 -389.34553 0.015531028 -0.06455292 0.14602216 -0.034876153 -389.34553 0 510037 -389.34553 -389.34553 0.042790205 0.030442522 0.065949393 0.031978699 -389.34553 0 Loop time of 0.496531 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344662803 -389.34553184 -389.34553184 Force two-norm initial, final = 0.231641 9.60952e-05 Force max component initial, final = 0.200213 7.94828e-05 Final line search alpha, max atom move = 1 7.94828e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40577 | 0.40577 | 0.40577 | 0.0 | 81.72 Neigh | 0.034332 | 0.034332 | 0.034332 | 0.0 | 6.91 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 3.00 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.04097 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 510037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510037 -389.2901 -389.2901 128.1491 96.716251 31.990336 255.74072 -389.2901 0 510100 -389.29164 -389.29164 8.14224 13.102527 -1.8322821 13.156475 -389.29164 0 510200 -389.29171 -389.29171 -0.60238823 -1.1386357 0.58320237 -1.2517314 -389.29171 0 510300 -389.29171 -389.29171 -0.34464413 -0.35650618 0.1070919 -0.78451812 -389.29171 0 510400 -389.29171 -389.29171 0.022643284 -0.098572023 0.42586802 -0.25936615 -389.29171 0 510500 -389.29171 -389.29171 0.018040778 0.027473009 0.016205344 0.01044398 -389.29171 0 510597 -389.29171 -389.29171 -0.0042426198 -0.0020371265 -0.0048894738 -0.0058012593 -389.29171 0 Loop time of 0.645129 on 1 procs for 560 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 = -389.290095599 -389.291706713 -389.291706713 Force two-norm initial, final = 0.35091 1.25254e-05 Force max component initial, final = 0.30821 6.99088e-06 Final line search alpha, max atom move = 1 6.99088e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53906 | 0.53906 | 0.53906 | 0.0 | 83.56 Neigh | 0.031783 | 0.031783 | 0.031783 | 0.0 | 4.93 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 2.92 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05469 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 61 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 : 510597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510597 -389.23239 -389.23239 167.70557 138.57889 34.882556 329.65528 -389.23239 0 510600 -389.23256 -389.23256 251.93915 242.50209 237.89459 275.42078 -389.23256 0 510700 -389.23474 -389.23474 -10.423247 -11.337466 -11.647476 -8.2848002 -389.23474 0 510800 -389.23478 -389.23478 0.14592045 -0.20483839 -0.13350704 0.77610677 -389.23478 0 510900 -389.23478 -389.23478 0.015845666 0.019182223 0.017011495 0.01134328 -389.23478 0 511000 -389.23478 -389.23478 0.00019636031 0.0018303974 -0.0028690671 0.0016277506 -389.23478 0 511100 -389.23478 -389.23478 0.00030352966 0.00026430245 0.00031992933 0.00032635721 -389.23478 0 511200 -389.23478 -389.23478 2.0013883e-06 2.0942629e-06 2.135996e-06 1.7739059e-06 -389.23478 0 511244 -389.23478 -389.23478 4.1543701e-08 2.544896e-08 7.8209171e-08 2.0972972e-08 -389.23478 0 Loop time of 0.715209 on 1 procs for 647 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 = -389.232386786 -389.23477827 -389.23477827 Force two-norm initial, final = 0.452178 1.02967e-10 Force max component initial, final = 0.39739 9.43254e-11 Final line search alpha, max atom move = 1 9.43254e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59755 | 0.59755 | 0.59755 | 0.0 | 83.55 Neigh | 0.035622 | 0.035622 | 0.035622 | 0.0 | 4.98 Comm | 0.020963 | 0.020963 | 0.020963 | 0.0 | 2.93 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.09 Other | | 0.06027 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 511244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511244 -389.17777 -389.17777 196.87347 174.94505 34.261234 381.41411 -389.17777 0 511300 -389.18059 -389.18059 -6.627593 23.967081 -36.600228 -7.2496322 -389.18059 0 511400 -389.18077 -389.18077 0.20803324 -1.00079 2.407779 -0.78288926 -389.18077 0 511500 -389.18078 -389.18078 1.9623355 0.41483186 2.605195 2.8669795 -389.18078 0 511600 -389.18078 -389.18078 2.4818507 2.0623737 2.6163729 2.7668054 -389.18078 0 511700 -389.18078 -389.18078 0.14966006 0.26396258 -0.029375928 0.21439353 -389.18078 0 511800 -389.18078 -389.18078 0.020592611 0.0010631211 0.019200134 0.041514579 -389.18078 0 511900 -389.18078 -389.18078 0.031271408 -0.0042420208 0.084214236 0.013842009 -389.18078 0 512000 -389.18078 -389.18078 0.11087618 0.12563583 0.10637039 0.10062233 -389.18078 0 512100 -389.18078 -389.18078 -4.4996622e-05 0.0010446748 -0.00031611629 -0.00086354837 -389.18078 0 512200 -389.18078 -389.18078 -6.9647334e-05 -0.00010660518 -7.5741168e-05 -2.659565e-05 -389.18078 0 512300 -389.18078 -389.18078 -7.4962747e-08 -6.8656898e-07 1.6675551e-07 2.9492523e-07 -389.18078 0 512400 -389.18078 -389.18078 -6.6501646e-10 -5.6680297e-10 1.4131175e-08 -1.5559422e-08 -389.18078 0 512500 -389.18078 -389.18078 -3.4103417e-09 8.2765173e-09 -6.3525232e-09 -1.2155019e-08 -389.18078 0 512568 -389.18078 -389.18078 -6.9381949e-10 -1.7785271e-09 4.038384e-09 -4.3413153e-09 -389.18078 0 Loop time of 1.47972 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177767799 -389.180776384 -389.180776384 Force two-norm initial, final = 0.525535 8.66233e-12 Force max component initial, final = 0.459943 5.23458e-12 Final line search alpha, max atom move = 1 5.23458e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 85.99 Neigh | 0.034451 | 0.034451 | 0.034451 | 0.0 | 2.33 Comm | 0.041182 | 0.041182 | 0.041182 | 0.0 | 2.78 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.10 Other | | 0.1299 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 512568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512568 -389.13135 -389.13135 211.76234 199.40241 30.91635 404.96826 -389.13135 0 512600 -389.13425 -389.13425 5.4935682 6.6555191 -2.8242668 12.649452 -389.13425 0 512700 -389.13458 -389.13458 2.3809413 1.1661071 1.3556868 4.62103 -389.13458 0 512800 -389.1346 -389.1346 0.049212925 0.22476361 -0.2308365 0.15371167 -389.1346 0 512900 -389.1346 -389.1346 0.14637776 0.14306708 0.17756962 0.11849659 -389.1346 0 513000 -389.1346 -389.1346 -0.00078850868 -0.0087949384 -0.00015925141 0.0065886637 -389.1346 0 513099 -389.1346 -389.1346 -2.2041459e-06 2.2654024e-06 -1.9456556e-06 -6.9321845e-06 -389.1346 0 Loop time of 0.629642 on 1 procs for 531 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 = -389.131353702 -389.134595766 -389.134595766 Force two-norm initial, final = 0.561369 6.3313e-08 Force max component initial, final = 0.488557 1.31093e-08 Final line search alpha, max atom move = 1 1.31093e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52269 | 0.52269 | 0.52269 | 0.0 | 83.01 Neigh | 0.03243 | 0.03243 | 0.03243 | 0.0 | 5.15 Comm | 0.018538 | 0.018538 | 0.018538 | 0.0 | 2.94 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.05527 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 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 : 513099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513099 -389.09623 -389.09623 209.21601 205.64285 26.114737 395.89044 -389.09623 0 513100 -389.09631 -389.09631 -95.661072 -98.021766 -210.5539 21.59245 -389.09631 0 513200 -389.09914 -389.09914 -15.868099 -7.0993795 -17.122622 -23.382295 -389.09914 0 513300 -389.09917 -389.09917 -2.3048994 -2.5198381 -3.0300913 -1.3647689 -389.09917 0 513400 -389.09917 -389.09917 -3.8188336 -4.4350756 -4.6133438 -2.4080814 -389.09917 0 513500 -389.09917 -389.09917 0.15264175 0.15022808 0.1233489 0.18434826 -389.09917 0 513600 -389.09917 -389.09917 -0.016704762 0.17068994 -0.26344522 0.042641003 -389.09917 0 513700 -389.09917 -389.09917 0.0030649195 0.058278152 -0.025452525 -0.023630869 -389.09917 0 513800 -389.09917 -389.09917 -0.046984449 -0.032140898 -0.042235556 -0.066576892 -389.09917 0 513854 -389.09917 -389.09917 -0.00030557709 0.0021392154 0.0007379997 -0.0037939463 -389.09917 0 Loop time of 0.840616 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09623269 -389.099174004 -389.099174004 Force two-norm initial, final = 0.55175 1.27793e-05 Force max component initial, final = 0.477836 4.57883e-06 Final line search alpha, max atom move = 1 4.57883e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70799 | 0.70799 | 0.70799 | 0.0 | 84.22 Neigh | 0.036519 | 0.036519 | 0.036519 | 0.0 | 4.34 Comm | 0.024197 | 0.024197 | 0.024197 | 0.0 | 2.88 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.10 Other | | 0.07087 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 72 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 : 513854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513854 -389.07306 -389.07306 187.49365 188.72711 20.92293 352.83091 -389.07306 0 513900 -389.07502 -389.07502 14.300721 6.4327322 2.8088075 33.660623 -389.07502 0 514000 -389.07521 -389.07521 0.57817889 0.12845608 0.17326952 1.4328111 -389.07521 0 514100 -389.07521 -389.07521 0.78586754 -0.22788625 0.16015507 2.4253338 -389.07521 0 514200 -389.07521 -389.07521 0.5020326 0.051704297 0.49318951 0.961204 -389.07521 0 514300 -389.07521 -389.07521 -0.00049192243 -0.011518514 -0.0042845366 0.014327284 -389.07521 0 514400 -389.07521 -389.07521 -0.0046255982 -0.0087353809 -0.0034461375 -0.0016952762 -389.07521 0 514500 -389.07521 -389.07521 -3.3535309e-05 0.00018982214 -0.0002461715 -4.4256567e-05 -389.07521 0 514540 -389.07521 -389.07521 -1.5882494e-06 2.0797233e-05 -1.5567817e-06 -2.4005199e-05 -389.07521 0 Loop time of 0.734858 on 1 procs for 686 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 = -389.073055223 -389.075207903 -389.075207903 Force two-norm initial, final = 0.492613 4.05425e-08 Force max component initial, final = 0.426073 2.89861e-08 Final line search alpha, max atom move = 1 2.89861e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61748 | 0.61748 | 0.61748 | 0.0 | 84.03 Neigh | 0.034291 | 0.034291 | 0.034291 | 0.0 | 4.67 Comm | 0.020981 | 0.020981 | 0.020981 | 0.0 | 2.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.06126 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 514540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514540 -389.06047 -389.06047 147.71199 147.41046 15.929587 279.79593 -389.06047 0 514600 -389.06157 -389.06157 1.0326296 -19.771356 7.3108983 15.558346 -389.06157 0 514700 -389.06164 -389.06164 -0.47994889 -0.90412317 0.89120217 -1.4269257 -389.06164 0 514800 -389.06164 -389.06164 0.032022416 -0.0508151 -0.2218622 0.36874454 -389.06164 0 514900 -389.06164 -389.06164 -0.00037822388 -0.00031009344 -0.00043848388 -0.00038609432 -389.06164 0 515000 -389.06164 -389.06164 -1.0049557e-05 -9.767058e-06 -1.2078167e-05 -8.3034459e-06 -389.06164 0 515068 -389.06164 -389.06164 -7.2116069e-09 -6.1238155e-09 -2.2168632e-08 6.6576274e-09 -389.06164 0 Loop time of 0.59091 on 1 procs for 528 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 = -389.060471748 -389.061641336 -389.061641336 Force two-norm initial, final = 0.387634 3.58043e-11 Force max component initial, final = 0.338027 2.67964e-11 Final line search alpha, max atom move = 1 2.67964e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48867 | 0.48867 | 0.48867 | 0.0 | 82.70 Neigh | 0.035459 | 0.035459 | 0.035459 | 0.0 | 6.00 Comm | 0.017468 | 0.017468 | 0.017468 | 0.0 | 2.96 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.09 Other | | 0.04865 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 515068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515068 -389.05641 -389.05641 96.399984 87.819294 11.833305 189.54735 -389.05641 0 515100 -389.05671 -389.05671 5.5258553 3.77401 3.6886331 9.1149229 -389.05671 0 515200 -389.0568 -389.0568 -0.24908132 -0.25811409 -0.2436423 -0.24548758 -389.0568 0 515300 -389.0568 -389.0568 -0.17305391 -0.25406433 -0.24543154 -0.019665869 -389.0568 0 515400 -389.0568 -389.0568 -0.36704722 -0.1602097 -0.25780366 -0.6831283 -389.0568 0 515500 -389.0568 -389.0568 0.065002915 0.070974166 0.044202744 0.079831836 -389.0568 0 515600 -389.0568 -389.0568 0.0020486972 0.0032230553 0.00063683728 0.0022861991 -389.0568 0 515700 -389.0568 -389.0568 6.0504349e-05 0.00011976696 -1.6424526e-05 7.8170612e-05 -389.0568 0 515800 -389.0568 -389.0568 1.6035304e-06 4.2744009e-06 -4.7066716e-06 5.2428619e-06 -389.0568 0 515900 -389.0568 -389.0568 5.9736628e-09 5.4530787e-08 -8.5930593e-08 4.9320794e-08 -389.0568 0 515949 -389.0568 -389.0568 3.3380474e-09 1.6241744e-08 -2.6271213e-10 -5.9648898e-09 -389.0568 0 Loop time of 0.965303 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 = -389.056406568 -389.056795826 -389.056795826 Force two-norm initial, final = 0.254698 2.35417e-11 Force max component initial, final = 0.229074 1.96315e-11 Final line search alpha, max atom move = 1 1.96315e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82597 | 0.82597 | 0.82597 | 0.0 | 85.57 Neigh | 0.025953 | 0.025953 | 0.025953 | 0.0 | 2.69 Comm | 0.027904 | 0.027904 | 0.027904 | 0.0 | 2.89 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.10 Other | | 0.08429 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 515949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515949 -389.05933 -389.05933 38.902519 17.359245 8.410065 90.938246 -389.05933 0 516000 -389.05937 -389.05937 3.0242211 1.5166117 2.7273586 4.8286932 -389.05937 0 516100 -389.05938 -389.05938 -0.41182617 -0.042543627 -0.49038374 -0.70255115 -389.05938 0 516200 -389.05938 -389.05938 -0.031085899 -0.036738214 -0.1166908 0.06017132 -389.05938 0 516300 -389.05938 -389.05938 -0.061021902 -0.067892292 -0.060758273 -0.05441514 -389.05938 0 516400 -389.05938 -389.05938 -0.0014954536 -0.0057017721 -0.0010309834 0.0022463947 -389.05938 0 516500 -389.05938 -389.05938 -8.5623909e-08 -2.1732779e-06 9.2541424e-07 9.9099189e-07 -389.05938 0 516600 -389.05938 -389.05938 -3.3545129e-08 -6.9684135e-08 7.8960451e-08 -1.099117e-07 -389.05938 0 516700 -389.05938 -389.05938 -1.0483888e-08 -1.0232061e-08 -1.1410086e-08 -9.8095174e-09 -389.05938 0 516765 -389.05938 -389.05938 4.1671356e-09 1.1363504e-09 1.090299e-08 4.6206634e-10 -389.05938 0 Loop time of 0.845638 on 1 procs for 816 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 = -389.059332746 -389.059377212 -389.059377212 Force two-norm initial, final = 0.113297 1.41996e-11 Force max component initial, final = 0.109925 1.31806e-11 Final line search alpha, max atom move = 1 1.31806e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73206 | 0.73206 | 0.73206 | 0.0 | 86.57 Neigh | 0.015103 | 0.015103 | 0.015103 | 0.0 | 1.79 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 2.81 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.10 Other | | 0.07368 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 516765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516765 -389.06874 -389.06874 -18.134992 -52.70888 7.0587541 -8.7548509 -389.06874 0 516800 -389.06893 -389.06893 0.1186148 -1.1660085 2.6324563 -1.1106034 -389.06893 0 516900 -389.06893 -389.06893 0.95729004 2.4585061 0.96403629 -0.55067229 -389.06893 0 517000 -389.06894 -389.06894 0.86965853 0.57251273 1.9911542 0.045308646 -389.06894 0 517100 -389.06894 -389.06894 0.74098229 0.26898633 0.48798169 1.4659788 -389.06894 0 517200 -389.06894 -389.06894 0.28069802 0.039448543 0.11472305 0.68792248 -389.06894 0 517300 -389.06894 -389.06894 0.15992804 0.43090453 -0.11691484 0.16579444 -389.06894 0 517400 -389.06894 -389.06894 0.080031754 0.14371439 0.1339309 -0.037550025 -389.06894 0 517500 -389.06894 -389.06894 -0.049286185 -0.049054874 -0.053981568 -0.044822113 -389.06894 0 517600 -389.06894 -389.06894 -0.00040345886 -0.00037040338 -0.0004562118 -0.00038376138 -389.06894 0 517700 -389.06894 -389.06894 2.2278658e-07 2.1571665e-07 2.3805531e-07 2.1458777e-07 -389.06894 0 517795 -389.06894 -389.06894 6.1913922e-09 6.7708211e-09 7.2526841e-09 4.5506714e-09 -389.06894 0 Loop time of 1.09854 on 1 procs for 1030 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 = -389.068744798 -389.068935917 -389.068935917 Force two-norm initial, final = 0.0773466 1.58406e-11 Force max component initial, final = 0.0637176 8.76642e-12 Final line search alpha, max atom move = 1 8.76642e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9661 | 0.9661 | 0.9661 | 0.0 | 87.94 Neigh | 0.002809 | 0.002809 | 0.002809 | 0.0 | 0.26 Comm | 0.03003 | 0.03003 | 0.03003 | 0.0 | 2.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.10 Other | | 0.09828 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 517795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517795 -389.0851 -389.0851 -71.220928 -115.70933 6.6437125 -104.59717 -389.0851 0 517800 -389.08552 -389.08552 4.2540485 146.59275 -172.27026 38.439665 -389.08552 0 517900 -389.08584 -389.08584 -0.51557865 -1.3568551 4.7611853 -4.9510662 -389.08584 0 518000 -389.08584 -389.08584 0.068715101 0.065931253 0.070511285 0.069702765 -389.08584 0 518095 -389.08584 -389.08584 -0.0074915763 -0.044148103 0.0098257793 0.011847595 -389.08584 0 Loop time of 0.346081 on 1 procs for 300 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085100763 -389.085837694 -389.085837694 Force two-norm initial, final = 0.201614 5.71582e-05 Force max component initial, final = 0.139866 5.33619e-05 Final line search alpha, max atom move = 1 5.33619e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28936 | 0.28936 | 0.28936 | 0.0 | 83.61 Neigh | 0.01613 | 0.01613 | 0.01613 | 0.0 | 4.66 Comm | 0.01001 | 0.01001 | 0.01001 | 0.0 | 2.89 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.09 Other | | 0.0302 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 518095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518095 -389.10932 -389.10932 -117.30029 -166.09148 5.6198274 -191.42923 -389.10932 0 518100 -389.11011 -389.11011 12.713191 215.64587 -272.79349 95.287188 -389.11011 0 518200 -389.1108 -389.1108 -18.667791 -14.13806 -28.201404 -13.663908 -389.1108 0 518300 -389.11081 -389.11081 0.054445763 0.15507228 -0.59124011 0.59950512 -389.11081 0 518400 -389.11081 -389.11081 0.0019568116 -0.29574489 -0.039733845 0.34134917 -389.11081 0 518500 -389.11081 -389.11081 0.1385656 0.36492246 0.24419666 -0.19342231 -389.11081 0 518600 -389.11081 -389.11081 -0.013096265 -0.062966978 -0.027030092 0.050708275 -389.11081 0 518700 -389.11081 -389.11081 -0.0016412099 0.012863522 0.0096116903 -0.027398843 -389.11081 0 518800 -389.11081 -389.11081 4.0360236e-05 0.0013382582 -0.0017876876 0.0005705101 -389.11081 0 518900 -389.11081 -389.11081 6.0814539e-05 -4.0860372e-05 -6.857784e-05 0.00029188183 -389.11081 0 519000 -389.11081 -389.11081 -3.9440273e-08 -6.4359181e-08 -6.8265476e-08 1.4303839e-08 -389.11081 0 519100 -389.11081 -389.11081 -6.9703001e-10 5.6489376e-10 -2.9567545e-09 3.0077074e-10 -389.11081 0 519118 -389.11081 -389.11081 -7.0750923e-09 -1.1839007e-08 4.3757581e-09 -1.3762028e-08 -389.11081 0 Loop time of 1.09796 on 1 procs for 1023 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 = -389.10931945 -389.110808994 -389.110808994 Force two-norm initial, final = 0.321177 2.29133e-11 Force max component initial, final = 0.231347 1.66314e-11 Final line search alpha, max atom move = 1 1.66314e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94492 | 0.94492 | 0.94492 | 0.0 | 86.06 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 1.99 Comm | 0.031182 | 0.031182 | 0.031182 | 0.0 | 2.84 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.10 Other | | 0.09867 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 46 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 : 519118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519118 -389.14204 -389.14204 -152.12474 -197.32919 3.0868057 -262.13182 -389.14204 0 519200 -389.14415 -389.14415 2.2118598 1.568332 8.2220967 -3.1548493 -389.14415 0 519300 -389.14423 -389.14423 0.66291033 0.59598698 0.50885839 0.88388561 -389.14423 0 519400 -389.14423 -389.14423 0.41107201 0.7179462 0.82206095 -0.30679113 -389.14423 0 519500 -389.14423 -389.14423 -0.43910595 -0.53130824 -0.37191506 -0.41409456 -389.14423 0 519600 -389.14423 -389.14423 0.012960753 -0.044905712 0.025468139 0.058319831 -389.14423 0 519700 -389.14423 -389.14423 0.00074169881 -0.0068625758 0.0058823287 0.0032053435 -389.14423 0 519800 -389.14423 -389.14423 -0.0035384321 -0.003016657 -0.0046125914 -0.0029860478 -389.14423 0 519900 -389.14423 -389.14423 8.977204e-08 5.806817e-08 3.2896752e-08 1.783512e-07 -389.14423 0 519992 -389.14423 -389.14423 -1.6165004e-09 1.6529598e-08 2.4780565e-08 -4.6159664e-08 -389.14423 0 Loop time of 0.970653 on 1 procs for 874 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 = -389.142042823 -389.144230712 -389.144230712 Force two-norm initial, final = 0.412947 6.93294e-11 Force max component initial, final = 0.3167 5.57682e-11 Final line search alpha, max atom move = 1 5.57682e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8278 | 0.8278 | 0.8278 | 0.0 | 85.28 Neigh | 0.028522 | 0.028522 | 0.028522 | 0.0 | 2.94 Comm | 0.027533 | 0.027533 | 0.027533 | 0.0 | 2.84 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.10 Other | | 0.08568 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 519992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519992 -389.1828 -389.1828 -173.1481 -206.62494 -0.92157817 -311.89778 -389.1828 0 520000 -389.18443 -389.18443 -12.174489 -136.3792 -12.194569 112.0503 -389.18443 0 520100 -389.18539 -389.18539 2.4126851 7.6255364 0.81740272 -1.204884 -389.18539 0 520200 -389.1854 -389.1854 0.49115999 0.94409522 0.15475268 0.37463208 -389.1854 0 520300 -389.1854 -389.1854 0.57793353 0.89779554 0.16878509 0.66721997 -389.1854 0 520400 -389.1854 -389.1854 -0.088510884 -0.12667023 -0.080949568 -0.057912855 -389.1854 0 520500 -389.1854 -389.1854 -0.00011260458 -0.00011895469 7.4063511e-05 -0.00029292257 -389.1854 0 520600 -389.1854 -389.1854 -7.2894491e-06 -1.6080874e-05 1.2731252e-06 -7.0605981e-06 -389.1854 0 520700 -389.1854 -389.1854 1.2846063e-07 1.5786392e-07 1.5441839e-07 7.309959e-08 -389.1854 0 520784 -389.1854 -389.1854 -1.2618294e-08 -1.7814328e-08 -1.4828614e-08 -5.2119395e-09 -389.1854 0 Loop time of 0.865648 on 1 procs for 792 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 = -389.182799651 -389.185399222 -389.185399222 Force two-norm initial, final = 0.469268 2.96082e-11 Force max component initial, final = 0.376689 2.15106e-11 Final line search alpha, max atom move = 1 2.15106e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73609 | 0.73609 | 0.73609 | 0.0 | 85.03 Neigh | 0.028092 | 0.028092 | 0.028092 | 0.0 | 3.25 Comm | 0.024943 | 0.024943 | 0.024943 | 0.0 | 2.88 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.07549 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 520784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520784 -389.22942 -389.22942 -179.09111 -194.69191 -5.2204779 -337.36094 -389.22942 0 520800 -389.23154 -389.23154 -32.281724 -36.908037 -26.374245 -33.56289 -389.23154 0 520900 -389.23199 -389.23199 6.1360245 1.7010748 13.189795 3.5172038 -389.23199 0 521000 -389.23203 -389.23203 -6.2955225 -7.7338394 -8.198309 -2.9544191 -389.23203 0 521100 -389.23203 -389.23203 -0.16404285 -0.082843264 -0.32092739 -0.088357884 -389.23203 0 521200 -389.23203 -389.23203 0.047179671 0.094892732 0.032359884 0.014286398 -389.23203 0 521236 -389.23203 -389.23203 0.0046987462 0.045430325 0.018510994 -0.049845081 -389.23203 0 Loop time of 0.56784 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 = -389.2294247 -389.232028164 -389.232028164 Force two-norm initial, final = 0.487386 8.76095e-05 Force max component initial, final = 0.407284 6.01787e-05 Final line search alpha, max atom move = 1 6.01787e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44295 | 0.44295 | 0.44295 | 0.0 | 78.01 Neigh | 0.058984 | 0.058984 | 0.058984 | 0.0 | 10.39 Comm | 0.018412 | 0.018412 | 0.018412 | 0.0 | 3.24 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04685 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 110 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 : 521236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521236 -389.27798 -389.27798 -169.69176 -165.72512 -7.3674185 -335.98275 -389.27798 0 521300 -389.28013 -389.28013 45.112069 25.285381 63.52218 46.528647 -389.28013 0 521400 -389.2802 -389.2802 0.006665027 0.52147204 -0.42094157 -0.080535392 -389.2802 0 521500 -389.2802 -389.2802 0.14541629 0.99644207 -0.18394576 -0.37624744 -389.2802 0 521600 -389.2802 -389.2802 -0.037286731 0.073584573 -0.18423622 -0.0012085471 -389.2802 0 521700 -389.2802 -389.2802 -0.044265007 -0.061692879 -0.018662276 -0.052439865 -389.2802 0 521800 -389.2802 -389.2802 -0.024348349 -0.015459557 -0.035202653 -0.022382837 -389.2802 0 521900 -389.2802 -389.2802 -0.00043358018 -0.0017672752 0.00031236876 0.00015416593 -389.2802 0 521916 -389.2802 -389.2802 -0.0031797654 -0.0023786428 -0.0036666544 -0.0034939989 -389.2802 0 Loop time of 0.763057 on 1 procs for 680 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 = -389.277981145 -389.280202826 -389.280202826 Force two-norm initial, final = 0.467603 6.91506e-06 Force max component initial, final = 0.405466 4.42275e-06 Final line search alpha, max atom move = 1 4.42275e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64489 | 0.64489 | 0.64489 | 0.0 | 84.51 Neigh | 0.027836 | 0.027836 | 0.027836 | 0.0 | 3.65 Comm | 0.02226 | 0.02226 | 0.02226 | 0.0 | 2.92 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.10 Other | | 0.06719 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 521916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521916 -389.32326 -389.32326 -148.14352 -128.07782 -6.5046178 -309.84811 -389.32326 0 522000 -389.32484 -389.32484 -1.9933949 6.5431508 -0.54316968 -11.980166 -389.32484 0 522100 -389.32487 -389.32487 0.54547245 2.1351245 -1.7504804 1.2517732 -389.32487 0 522200 -389.32487 -389.32487 0.47544115 0.55493143 0.49198385 0.37940818 -389.32487 0 522300 -389.32487 -389.32487 -0.0039730234 -0.037126968 0.037036785 -0.011828887 -389.32487 0 522400 -389.32487 -389.32487 0.0011896233 -0.0018660159 0.0035021285 0.0019327573 -389.32487 0 522500 -389.32487 -389.32487 -0.00070504358 -0.0014708145 -0.00057478227 -6.9533948e-05 -389.32487 0 522600 -389.32487 -389.32487 0.00015206917 0.00017135268 0.00012049007 0.00016436475 -389.32487 0 522687 -389.32487 -389.32487 5.6715206e-07 -4.9145549e-06 3.450215e-07 6.2709896e-06 -389.32487 0 Loop time of 0.8524 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 = -389.323260987 -389.324870015 -389.324870015 Force two-norm initial, final = 0.416888 9.81461e-09 Force max component initial, final = 0.373798 7.56597e-09 Final line search alpha, max atom move = 1 7.56597e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7097 | 0.7097 | 0.7097 | 0.0 | 83.26 Neigh | 0.042912 | 0.042912 | 0.042912 | 0.0 | 5.03 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 2.97 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07354 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 522687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522687 -389.35969 -389.35969 -119.00169 -91.209093 -2.4915672 -263.30442 -389.35969 0 522700 -389.36042 -389.36042 -94.75478 -164.72574 -13.531622 -106.00698 -389.36042 0 522800 -389.36065 -389.36065 1.519584 0.84487079 2.7986573 0.91522397 -389.36065 0 522900 -389.36065 -389.36065 0.28680892 0.71487787 0.20225752 -0.05670864 -389.36065 0 523000 -389.36065 -389.36065 0.56592044 0.38767131 1.0787672 0.2313228 -389.36065 0 523100 -389.36065 -389.36065 0.15345691 0.14427773 0.14622919 0.16986381 -389.36065 0 523200 -389.36065 -389.36065 0.01632443 0.040546336 0.084385067 -0.075958112 -389.36065 0 523300 -389.36065 -389.36065 0.0031259333 0.002563637 0.01274212 -0.0059279568 -389.36065 0 523400 -389.36065 -389.36065 -0.00012662622 -0.00095817271 -0.0011956659 0.0017739599 -389.36065 0 523500 -389.36065 -389.36065 -2.9718039e-05 4.7293446e-06 -6.7391507e-05 -2.6491956e-05 -389.36065 0 523600 -389.36065 -389.36065 -1.1178776e-09 -2.2432427e-08 4.5000478e-08 -2.5921683e-08 -389.36065 0 523663 -389.36065 -389.36065 3.4372028e-09 3.1751668e-09 8.7561755e-09 -1.6197338e-09 -389.36065 0 Loop time of 1.06596 on 1 procs for 976 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 = -389.359694172 -389.36064751 -389.36064751 Force two-norm initial, final = 0.344274 1.42767e-11 Force max component initial, final = 0.317557 1.0557e-11 Final line search alpha, max atom move = 1 1.0557e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90801 | 0.90801 | 0.90801 | 0.0 | 85.18 Neigh | 0.031395 | 0.031395 | 0.031395 | 0.0 | 2.95 Comm | 0.030566 | 0.030566 | 0.030566 | 0.0 | 2.87 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.10 Other | | 0.09472 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 523663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523663 -389.38229 -389.38229 -85.176489 -59.566426 4.4942106 -200.45725 -389.38229 0 523700 -389.38265 -389.38265 -0.30507527 2.3041246 -1.8671663 -1.3521841 -389.38265 0 523800 -389.3827 -389.3827 4.9947924 6.2260308 4.2755692 4.4827771 -389.3827 0 523900 -389.3827 -389.3827 0.5322172 0.78112476 0.39894326 0.41658358 -389.3827 0 524000 -389.3827 -389.3827 0.32392751 0.38034086 0.42083156 0.1706101 -389.3827 0 524078 -389.3827 -389.3827 -0.0058843019 -0.03178378 -0.022172125 0.036303 -389.3827 0 Loop time of 0.438088 on 1 procs for 415 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 = -389.382293604 -389.382703839 -389.382703839 Force two-norm initial, final = 0.255907 7.6424e-05 Force max component initial, final = 0.241707 4.37776e-05 Final line search alpha, max atom move = 1 4.37776e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36546 | 0.36546 | 0.36546 | 0.0 | 83.42 Neigh | 0.022482 | 0.022482 | 0.022482 | 0.0 | 5.13 Comm | 0.01298 | 0.01298 | 0.01298 | 0.0 | 2.96 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.09 Other | | 0.03669 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 524078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524078 -389.38748 -389.38748 -48.01059 -34.146733 14.617971 -124.50301 -389.38748 0 524100 -389.38755 -389.38755 -2.7689898 -2.8086664 0.37813712 -5.8764403 -389.38755 0 524200 -389.38757 -389.38757 -0.029755931 -0.053182606 -0.12010267 0.084017479 -389.38757 0 524300 -389.38757 -389.38757 -0.31762884 -0.35332944 -0.2921467 -0.30741039 -389.38757 0 524400 -389.38757 -389.38757 0.0030618194 -0.0090369315 0.0048377153 0.013384674 -389.38757 0 524500 -389.38757 -389.38757 -0.00083623647 0.0031448792 -0.0010165982 -0.0046369904 -389.38757 0 524587 -389.38757 -389.38757 1.4783354e-05 5.4187936e-05 3.5921305e-05 -4.5759179e-05 -389.38757 0 Loop time of 0.563466 on 1 procs for 509 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 = -389.387479733 -389.387573256 -389.387573256 Force two-norm initial, final = 0.157278 9.6309e-08 Force max component initial, final = 0.1501 6.5323e-08 Final line search alpha, max atom move = 1 6.5323e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4801 | 0.4801 | 0.4801 | 0.0 | 85.20 Neigh | 0.015595 | 0.015595 | 0.015595 | 0.0 | 2.77 Comm | 0.016425 | 0.016425 | 0.016425 | 0.0 | 2.92 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.10 Other | | 0.05068 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 524587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524587 -389.37352 -389.37352 -6.074895 -10.572902 27.521646 -35.17343 -389.37352 0 524600 -389.3736 -389.3736 -1.6600791 -1.4501777 -2.338319 -1.1917405 -389.3736 0 524700 -389.3736 -389.3736 0.0053234874 0.01513579 0.012395603 -0.011560931 -389.3736 0 524800 -389.3736 -389.3736 0.0049664116 0.0028158988 -0.0036971648 0.015780501 -389.3736 0 524900 -389.3736 -389.3736 0.0021170072 -0.0048476362 -0.0048909093 0.016089567 -389.3736 0 525000 -389.3736 -389.3736 7.7243526e-06 -0.00011739303 -0.00022536724 0.00036593333 -389.3736 0 525100 -389.3736 -389.3736 -5.8830852e-09 4.440581e-09 7.8237764e-08 -1.003276e-07 -389.3736 0 525120 -389.3736 -389.3736 -1.5933935e-08 -6.8832198e-09 -3.942201e-08 -1.4965753e-09 -389.3736 0 Loop time of 0.595423 on 1 procs for 533 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 = -389.373519534 -389.373604957 -389.373604957 Force two-norm initial, final = 0.0656992 6.1147e-11 Force max component initial, final = 0.0424016 4.75203e-11 Final line search alpha, max atom move = 1 4.75203e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51974 | 0.51974 | 0.51974 | 0.0 | 87.29 Neigh | 0.0034225 | 0.0034225 | 0.0034225 | 0.0 | 0.57 Comm | 0.016481 | 0.016481 | 0.016481 | 0.0 | 2.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.11 Other | | 0.05497 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 525120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525120 -389.34074 -389.34074 41.883673 20.006453 41.471839 64.172726 -389.34074 0 525200 -389.3412 -389.3412 -5.8216507 -4.8940946 -4.8457605 -7.725097 -389.3412 0 525300 -389.3412 -389.3412 -0.79467195 -1.0996339 -0.84759694 -0.43678507 -389.3412 0 525400 -389.3412 -389.3412 0.013751718 0.011820336 0.013770848 0.01566397 -389.3412 0 525500 -389.3412 -389.3412 -0.0017168544 -0.0015411023 -0.0012087217 -0.0024007392 -389.3412 0 525509 -389.3412 -389.3412 0.027863196 0.031681069 0.024705454 0.027203065 -389.3412 0 Loop time of 0.406565 on 1 procs for 389 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 = -389.340744018 -389.341201524 -389.341201524 Force two-norm initial, final = 0.119775 5.8615e-05 Force max component initial, final = 0.0773602 3.81968e-05 Final line search alpha, max atom move = 1 3.81968e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3503 | 0.3503 | 0.3503 | 0.0 | 86.16 Neigh | 0.008925 | 0.008925 | 0.008925 | 0.0 | 2.20 Comm | 0.011473 | 0.011473 | 0.011473 | 0.0 | 2.82 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.10 Other | | 0.03538 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 525509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525509 -389.2919 -389.2919 93.480856 58.548776 54.472811 167.42098 -389.2919 0 525600 -389.29313 -389.29313 -6.828924 -17.571142 2.5008415 -5.4164715 -389.29313 0 525700 -389.29314 -389.29314 0.19084302 0.46955919 0.21207425 -0.10910437 -389.29314 0 525800 -389.29314 -389.29314 0.53365646 0.7421146 1.1600553 -0.30120048 -389.29314 0 525900 -389.29314 -389.29314 0.20907773 0.15616916 0.22977611 0.24128792 -389.29314 0 526000 -389.29314 -389.29314 0.0018951896 0.00057446171 0.0028506968 0.0022604103 -389.29314 0 526100 -389.29314 -389.29314 5.406784e-06 -7.1730911e-05 1.664089e-05 7.1310373e-05 -389.29314 0 526200 -389.29314 -389.29314 7.4518414e-06 1.0124506e-05 5.6713264e-06 6.559692e-06 -389.29314 0 526300 -389.29314 -389.29314 -2.579819e-07 -4.4261049e-07 -2.0016156e-07 -1.3117365e-07 -389.29314 0 526400 -389.29314 -389.29314 -2.2630047e-08 -2.7212613e-08 -2.0364401e-08 -2.0313128e-08 -389.29314 0 526500 -389.29314 -389.29314 1.4921531e-08 2.3428944e-08 -1.4813647e-08 3.6149296e-08 -389.29314 0 526523 -389.29314 -389.29314 -1.4434756e-09 -3.1177281e-10 -2.0294292e-09 -1.9892248e-09 -389.29314 0 Loop time of 1.10249 on 1 procs for 1014 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 = -389.291900693 -389.293139013 -389.293139013 Force two-norm initial, final = 0.248739 4.38045e-12 Force max component initial, final = 0.201844 2.4471e-12 Final line search alpha, max atom move = 1 2.4471e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95174 | 0.95174 | 0.95174 | 0.0 | 86.33 Neigh | 0.020093 | 0.020093 | 0.020093 | 0.0 | 1.82 Comm | 0.031167 | 0.031167 | 0.031167 | 0.0 | 2.83 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.11 Other | | 0.09809 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 526523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526523 -389.23211 -389.23211 144.33739 101.84899 64.165508 266.99768 -389.23211 0 526600 -389.23446 -389.23446 -5.5841105 8.1112428 -1.8088615 -23.054713 -389.23446 0 526700 -389.23449 -389.23449 0.36808615 -0.17380026 0.89018696 0.38787175 -389.23449 0 526800 -389.23449 -389.23449 0.38454016 0.39395687 -0.18329077 0.94295439 -389.23449 0 526900 -389.23449 -389.23449 0.0082464536 0.0082868305 -0.029620893 0.046073424 -389.23449 0 527000 -389.23449 -389.23449 0.0040656361 0.015382604 -0.0056178526 0.0024321568 -389.23449 0 527100 -389.23449 -389.23449 0.0039161783 0.0010611389 -0.0097583183 0.020445714 -389.23449 0 527200 -389.23449 -389.23449 0.0047965159 0.017630035 0.025808987 -0.029049474 -389.23449 0 527300 -389.23449 -389.23449 -0.0022891845 -0.0031489216 -0.0017648166 -0.0019538154 -389.23449 0 527400 -389.23449 -389.23449 7.9274198e-07 3.6723188e-07 1.3137957e-06 6.9719838e-07 -389.23449 0 527500 -389.23449 -389.23449 1.2384534e-09 3.1392575e-08 -6.528944e-08 3.7612225e-08 -389.23449 0 527565 -389.23449 -389.23449 1.4377815e-09 3.3240524e-09 -4.7569772e-10 1.4649898e-09 -389.23449 0 Loop time of 1.14345 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 = -389.23211274 -389.234493457 -389.234493457 Force two-norm initial, final = 0.379977 5.72273e-12 Force max component initial, final = 0.321959 4.00979e-12 Final line search alpha, max atom move = 1 4.00979e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98019 | 0.98019 | 0.98019 | 0.0 | 85.72 Neigh | 0.027786 | 0.027786 | 0.027786 | 0.0 | 2.43 Comm | 0.032783 | 0.032783 | 0.032783 | 0.0 | 2.87 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.10 Other | | 0.1013 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 527565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527565 -389.16829 -389.16829 191.40905 149.47352 69.171849 355.58177 -389.16829 0 527600 -389.17155 -389.17155 -35.829088 -44.437974 -55.627576 -7.421715 -389.17155 0 527700 -389.17203 -389.17203 32.829587 28.035206 65.490567 4.9629891 -389.17203 0 527800 -389.17204 -389.17204 -3.8163321 -2.7603836 -6.063935 -2.6246778 -389.17204 0 527900 -389.17204 -389.17204 -0.49222539 -0.65802192 0.35997142 -1.1786257 -389.17204 0 528000 -389.17204 -389.17204 0.10443039 0.034846398 0.08944192 0.18900285 -389.17204 0 528100 -389.17204 -389.17204 0.0018026418 0.0021030596 0.0016377551 0.0016671107 -389.17204 0 528200 -389.17204 -389.17204 5.0055387e-08 -5.1755581e-07 -1.4514044e-07 8.128624e-07 -389.17204 0 528300 -389.17204 -389.17204 2.7763517e-07 2.6115539e-07 3.4346258e-07 2.2828753e-07 -389.17204 0 528351 -389.17204 -389.17204 -5.356188e-08 -7.0411635e-08 -5.6783539e-08 -3.3490465e-08 -389.17204 0 Loop time of 0.900979 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168294804 -389.172037517 -389.172037517 Force two-norm initial, final = 0.500328 1.18346e-10 Force max component initial, final = 0.428914 8.49722e-11 Final line search alpha, max atom move = 1 8.49722e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75687 | 0.75687 | 0.75687 | 0.0 | 84.01 Neigh | 0.038273 | 0.038273 | 0.038273 | 0.0 | 4.25 Comm | 0.025982 | 0.025982 | 0.025982 | 0.0 | 2.88 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.07881 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 76 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 : 528351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528351 -389.1372 -389.1372 173.27404 61.91365 121.42295 336.48551 -389.1372 0 528400 -389.13895 -389.13895 12.35968 12.433123 12.477645 12.168272 -389.13895 0 528500 -389.13914 -389.13914 -1.2377264 0.37410481 -2.6894435 -1.3978406 -389.13914 0 528600 -389.13914 -389.13914 0.67545735 2.3897814 -0.5265871 0.16317779 -389.13914 0 528700 -389.13914 -389.13914 0.62623132 -0.030223506 1.2915848 0.61733266 -389.13914 0 528800 -389.13914 -389.13914 2.0901735e-06 -0.0021535275 -0.00020311398 0.002362912 -389.13914 0 528900 -389.13914 -389.13914 -0.001154962 -0.0012357441 -0.0011157099 -0.0011134318 -389.13914 0 529000 -389.13914 -389.13914 8.0141105e-06 0.00013352661 -4.2151459e-05 -6.7332816e-05 -389.13914 0 529100 -389.13914 -389.13914 3.1892757e-07 -5.8131177e-07 -2.0163121e-06 3.5544066e-06 -389.13914 0 529178 -389.13914 -389.13914 -1.1820116e-07 -1.8042111e-07 -6.7309056e-08 -1.0687331e-07 -389.13914 0 Loop time of 0.917027 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137195133 -389.139137921 -389.139137921 Force two-norm initial, final = 0.448687 2.6653e-10 Force max component initial, final = 0.40606 2.17839e-10 Final line search alpha, max atom move = 1 2.17839e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76395 | 0.76395 | 0.76395 | 0.0 | 83.31 Neigh | 0.047921 | 0.047921 | 0.047921 | 0.0 | 5.23 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 2.91 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.10 Other | | 0.07745 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 103 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 : 529178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529178 -389.07638 -389.07638 257.66632 224.69875 83.26952 465.0307 -389.07638 0 529200 -389.08168 -389.08168 -7.1545999 -31.100326 -6.82285 16.459376 -389.08168 0 529300 -389.08253 -389.08253 -2.7525733 -16.449057 4.6181444 3.5731925 -389.08253 0 529400 -389.08257 -389.08257 0.21921051 0.39427576 -0.19806563 0.46142141 -389.08257 0 529500 -389.08258 -389.08258 0.057043002 0.020511272 0.056530054 0.094087679 -389.08258 0 529600 -389.08258 -389.08258 0.00095031981 -0.010517906 0.012397514 0.00097135132 -389.08258 0 529700 -389.08258 -389.08258 0.00015017973 -0.00079459076 0.0014384484 -0.0001933184 -389.08258 0 529800 -389.08258 -389.08258 1.7272586e-06 5.6624438e-06 1.5159649e-07 -6.3226457e-07 -389.08258 0 529900 -389.08258 -389.08258 6.1003005e-07 1.247124e-06 1.5881544e-07 4.2415067e-07 -389.08258 0 529996 -389.08258 -389.08258 -2.2508056e-09 5.6129695e-09 -6.5123519e-09 -5.8530346e-09 -389.08258 0 Loop time of 0.905565 on 1 procs for 818 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 = -389.076381564 -389.082576142 -389.082576142 Force two-norm initial, final = 0.659868 3.00848e-11 Force max component initial, final = 0.561399 7.8679e-12 Final line search alpha, max atom move = 1 7.8679e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75207 | 0.75207 | 0.75207 | 0.0 | 83.05 Neigh | 0.049484 | 0.049484 | 0.049484 | 0.0 | 5.46 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 2.94 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.0764 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 107 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 : 529996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529996 -389.03175 -389.03175 281.1945 269.01943 75.143054 499.42101 -389.03175 0 530000 -389.03305 -389.03305 -90.481458 -240.3451 -582.13763 551.03836 -389.03305 0 530100 -389.03862 -389.03862 -1.4588996 -2.6642922 -0.93321049 -0.77919622 -389.03862 0 530200 -389.03866 -389.03866 -0.010436632 -0.16726946 0.3018075 -0.16584793 -389.03866 0 530300 -389.03866 -389.03866 0.11881828 0.060442794 -0.0089839803 0.30499602 -389.03866 0 530400 -389.03866 -389.03866 -0.0051984094 0.0035634897 0.037419215 -0.056577932 -389.03866 0 530474 -389.03866 -389.03866 0.014296478 0.006687361 0.01543816 0.020763914 -389.03866 0 Loop time of 0.579097 on 1 procs for 478 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 = -389.031749363 -389.038661631 -389.038661631 Force two-norm initial, final = 0.716507 3.23087e-05 Force max component initial, final = 0.603312 2.50819e-05 Final line search alpha, max atom move = 1 2.50819e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4729 | 0.4729 | 0.4729 | 0.0 | 81.66 Neigh | 0.038152 | 0.038152 | 0.038152 | 0.0 | 6.59 Comm | 0.017501 | 0.017501 | 0.017501 | 0.0 | 3.02 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.04989 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 530474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530474 -389.00359 -389.00359 282.88359 293.30206 61.804411 493.54429 -389.00359 0 530500 -389.00868 -389.00868 -47.925092 -45.697123 -12.370944 -85.707208 -389.00868 0 530600 -389.01001 -389.01001 3.2996053 3.0415952 -0.76321815 7.6204388 -389.01001 0 530700 -389.01004 -389.01004 1.1374805 1.0709092 3.0311462 -0.689614 -389.01004 0 530800 -389.01004 -389.01004 2.9807612 -0.48917879 5.497893 3.9335694 -389.01004 0 530900 -389.01005 -389.01005 0.61974665 0.053040402 0.48536155 1.320838 -389.01005 0 531000 -389.01005 -389.01005 0.25692357 0.30801469 0.26608136 0.19667466 -389.01005 0 531100 -389.01005 -389.01005 0.24359985 0.4702796 0.28275711 -0.022237164 -389.01005 0 531200 -389.01005 -389.01005 -0.0039257863 -0.0061302677 0.002327954 -0.0079750453 -389.01005 0 531300 -389.01005 -389.01005 -0.0054519634 -0.0048664244 -0.0067411027 -0.004748363 -389.01005 0 531400 -389.01005 -389.01005 -2.6495429e-05 -0.00027356618 3.0669014e-05 0.00016341088 -389.01005 0 531500 -389.01005 -389.01005 -2.4335124e-07 -9.7521993e-09 -2.8601066e-07 -4.3429086e-07 -389.01005 0 531552 -389.01005 -389.01005 1.1958167e-08 2.1506453e-08 1.111143e-08 3.2566174e-09 -389.01005 0 Loop time of 1.20064 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003587109 -389.010052012 -389.010052012 Force two-norm initial, final = 0.718906 1.73191e-10 Force max component initial, final = 0.596657 4.04593e-11 Final line search alpha, max atom move = 1 4.04593e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0003 | 1.0003 | 1.0003 | 0.0 | 83.31 Neigh | 0.059942 | 0.059942 | 0.059942 | 0.0 | 4.99 Comm | 0.035577 | 0.035577 | 0.035577 | 0.0 | 2.96 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.10 Other | | 0.1033 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 116 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 : 531552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531552 -388.99055 -388.99055 259.76723 288.71537 45.495593 445.09073 -388.99055 0 531600 -388.99519 -388.99519 -64.605479 -122.60539 -86.400904 15.189859 -388.99519 0 531700 -388.99547 -388.99547 -3.8168289 -3.3280919 -4.6360622 -3.4863327 -388.99547 0 531800 -388.99548 -388.99548 0.010172299 0.080584068 -0.008656489 -0.041410682 -388.99548 0 531892 -388.99548 -388.99548 0.0059712386 -0.0012552178 0.00013271668 0.019036217 -388.99548 0 Loop time of 0.409036 on 1 procs for 340 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990545941 -388.995477404 -388.995477404 Force two-norm initial, final = 0.660025 6.17464e-05 Force max component initial, final = 0.538487 2.30301e-05 Final line search alpha, max atom move = 1 2.30301e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30995 | 0.30995 | 0.30995 | 0.0 | 75.77 Neigh | 0.05322 | 0.05322 | 0.05322 | 0.0 | 13.01 Comm | 0.01341 | 0.01341 | 0.01341 | 0.0 | 3.28 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.10 Other | | 0.03198 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 110 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 : 531892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531892 -388.98793 -388.98793 214.11312 253.27806 28.60588 360.45542 -388.98793 0 531900 -388.98945 -388.98945 96.112479 91.446553 86.339902 110.55098 -388.98945 0 532000 -388.99091 -388.99091 -0.98550245 -12.811603 10.877782 -1.0226865 -388.99091 0 532100 -388.99091 -388.99091 -0.17130916 -0.30748428 0.044672125 -0.25111533 -388.99091 0 532200 -388.99091 -388.99091 -0.35087971 -0.034534888 -0.15782327 -0.86028098 -388.99091 0 532300 -388.99092 -388.99092 -0.38194715 -0.86455215 0.07236513 -0.35365443 -388.99092 0 532400 -388.99092 -388.99092 0.16048466 0.15468897 0.1969788 0.12978621 -388.99092 0 532454 -388.99092 -388.99092 0.0026380328 0.0032061592 0.0055780294 -0.00087009028 -388.99092 0 Loop time of 0.635229 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 = -388.987930681 -388.990915031 -388.990915031 Force two-norm initial, final = 0.545407 2.27267e-05 Force max component initial, final = 0.436386 6.75798e-06 Final line search alpha, max atom move = 1 6.75798e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53089 | 0.53089 | 0.53089 | 0.0 | 83.57 Neigh | 0.030763 | 0.030763 | 0.030763 | 0.0 | 4.84 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 2.93 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.09 Other | | 0.05428 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 62 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 : 532454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532454 -388.99033 -388.99033 153.41631 193.16707 12.844443 254.2374 -388.99033 0 532500 -388.99158 -388.99158 -4.4501673 27.551405 -0.71976254 -40.182144 -388.99158 0 532600 -388.99168 -388.99168 -4.7898813 -1.8614608 -4.4853256 -8.0228574 -388.99168 0 532700 -388.99168 -388.99168 -2.5409537 -1.3723941 -2.1154844 -4.1349827 -388.99168 0 532800 -388.99168 -388.99168 -2.4784044 -1.4874352 -1.8267031 -4.1210751 -388.99168 0 532900 -388.99168 -388.99168 -0.019524434 -0.0043611864 -0.03243651 -0.021775606 -388.99168 0 533000 -388.99168 -388.99168 -0.0080682462 -0.0078865474 -0.0027123645 -0.013605827 -388.99168 0 533100 -388.99168 -388.99168 -0.0049226173 -0.0054722701 -0.0084989488 -0.00079663284 -388.99168 0 533200 -388.99168 -388.99168 -3.1438611e-06 4.0276342e-05 3.0701789e-05 -8.0409715e-05 -388.99168 0 533246 -388.99168 -388.99168 -1.2050617e-05 -1.218044e-05 -1.222081e-05 -1.17506e-05 -388.99168 0 Loop time of 0.882585 on 1 procs for 792 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 = -388.990329585 -388.991684736 -388.991684736 Force two-norm initial, final = 0.393655 2.53254e-08 Force max component initial, final = 0.307954 1.48104e-08 Final line search alpha, max atom move = 1 1.48104e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74496 | 0.74496 | 0.74496 | 0.0 | 84.41 Neigh | 0.035169 | 0.035169 | 0.035169 | 0.0 | 3.98 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 2.89 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.10 Other | | 0.07589 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 72 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 : 533246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533246 -388.99375 -388.99375 86.326197 118.29578 -1.1355993 141.81841 -388.99375 0 533300 -388.99408 -388.99408 -4.9567386 4.3349915 -8.0375848 -11.167623 -388.99408 0 533400 -388.99411 -388.99411 -2.8191116 -5.6950729 -2.23095 -0.53131179 -388.99411 0 533500 -388.99411 -388.99411 -0.91912759 -0.69742516 -1.9950421 -0.064915483 -388.99411 0 533600 -388.99411 -388.99411 -0.98697554 0.8172808 -0.36877057 -3.4094368 -388.99411 0 533700 -388.99411 -388.99411 -0.0070399585 0.23266127 -0.072617715 -0.18116343 -388.99411 0 533800 -388.99411 -388.99411 -5.2749124e-05 -0.00051134166 7.57492e-05 0.00027734509 -388.99411 0 533900 -388.99411 -388.99411 -7.6557929e-06 -1.0823039e-05 -6.8576762e-06 -5.2866631e-06 -388.99411 0 534000 -388.99411 -388.99411 1.9226514e-10 -9.8935099e-10 -4.9252066e-09 6.491353e-09 -388.99411 0 534036 -388.99411 -388.99411 -8.7026495e-09 -8.5813675e-09 -8.754043e-09 -8.772538e-09 -388.99411 0 Loop time of 0.868239 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993751128 -388.994114619 -388.994114619 Force two-norm initial, final = 0.226582 2.19162e-11 Force max component initial, final = 0.171844 1.06298e-11 Final line search alpha, max atom move = 1 1.06298e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7379 | 0.7379 | 0.7379 | 0.0 | 84.99 Neigh | 0.029227 | 0.029227 | 0.029227 | 0.0 | 3.37 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.10 Other | | 0.07522 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 534036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534036 -388.99613 -388.99613 16.269098 35.077232 -13.751158 27.48122 -388.99613 0 534100 -388.99613 -388.99613 0.5864114 1.02532 -0.085995785 0.81991 -388.99613 0 534200 -388.99613 -388.99613 0.23749316 0.26666514 0.20414019 0.24167416 -388.99613 0 534300 -388.99613 -388.99613 0.30473072 0.2809117 0.35396532 0.27931513 -388.99613 0 534400 -388.99613 -388.99613 -0.79725735 -0.88290896 -0.75538119 -0.75348189 -388.99613 0 534500 -388.99613 -388.99613 -0.070500126 -0.086885654 -0.043439916 -0.081174809 -388.99613 0 534600 -388.99613 -388.99613 -0.002208312 -0.0072957589 0.004012179 -0.0033413562 -388.99613 0 534700 -388.99613 -388.99613 -0.0024898474 0.012710682 -0.011867506 -0.0083127182 -388.99613 0 534800 -388.99613 -388.99613 6.8424781e-07 1.6127938e-05 1.4443691e-05 -2.8518886e-05 -388.99613 0 534900 -388.99613 -388.99613 -1.2668563e-08 -6.5778346e-08 4.2592458e-08 -1.48198e-08 -388.99613 0 534901 -388.99613 -388.99613 5.8644276e-07 5.0532238e-07 6.5449579e-07 5.9951012e-07 -388.99613 0 Loop time of 0.94341 on 1 procs for 865 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 = -388.996125214 -388.996130592 -388.996130592 Force two-norm initial, final = 0.0565989 1.2454e-09 Force max component initial, final = 0.0425116 7.93263e-10 Final line search alpha, max atom move = 1 7.93263e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82946 | 0.82946 | 0.82946 | 0.0 | 87.92 Neigh | 0.0027952 | 0.0027952 | 0.0027952 | 0.0 | 0.30 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 2.71 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.08445 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 534901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534901 -388.99709 -388.99709 -53.768159 -50.309414 -25.542283 -85.452779 -388.99709 0 535000 -388.99733 -388.99733 -1.2048208 -1.1391158 -0.23463987 -2.2407067 -388.99733 0 535100 -388.99733 -388.99733 -0.28311296 -0.51416362 -0.24945507 -0.08572019 -388.99733 0 535200 -388.99733 -388.99733 -0.1592818 -0.048040118 -0.15297912 -0.27682615 -388.99733 0 535300 -388.99733 -388.99733 -0.01301866 0.0023219593 -0.012199849 -0.029178091 -388.99733 0 535400 -388.99733 -388.99733 6.6586826e-05 -0.0023083481 0.00010917297 0.0023989357 -388.99733 0 535500 -388.99733 -388.99733 6.7542411e-07 3.5955458e-06 8.5092019e-06 -1.0078475e-05 -388.99733 0 535600 -388.99733 -388.99733 -3.8712998e-07 7.1304519e-07 -9.064063e-06 7.1896278e-06 -388.99733 0 535684 -388.99733 -388.99733 7.9155251e-09 6.3225281e-08 -4.1263053e-08 1.7843473e-09 -388.99733 0 Loop time of 0.850937 on 1 procs for 783 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 = -388.997090772 -388.997327457 -388.997327457 Force two-norm initial, final = 0.128609 9.30022e-11 Force max component initial, final = 0.103567 7.66191e-11 Final line search alpha, max atom move = 1 7.66191e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73783 | 0.73783 | 0.73783 | 0.0 | 86.71 Neigh | 0.013848 | 0.013848 | 0.013848 | 0.0 | 1.63 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 2.76 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.10 Other | | 0.07484 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 535684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535684 -388.99798 -388.99798 -120.20004 -130.31793 -36.63553 -193.64667 -388.99798 0 535700 -388.99875 -388.99875 -9.0899813 -10.61898 -7.9954745 -8.6554893 -388.99875 0 535800 -388.999 -388.999 -0.19634711 -0.29872134 -0.27327211 -0.017047876 -388.999 0 535900 -388.999 -388.999 -0.61973568 0.0035058447 -1.8011112 -0.061601679 -388.999 0 536000 -388.999 -388.999 -0.42588464 -1.0140717 -0.020677581 -0.24290464 -388.999 0 536100 -388.999 -388.999 -0.0099073033 0.0061454307 -0.0077899158 -0.028077425 -388.999 0 536200 -388.999 -388.999 -0.00066283268 -0.00078565022 -0.00064292583 -0.00055992199 -388.999 0 536300 -388.999 -388.999 -1.8784392e-07 -2.2881436e-07 -1.5677671e-06 1.2330498e-06 -388.999 0 536400 -388.999 -388.999 7.2455275e-10 3.7793559e-08 -1.0135964e-08 -2.5483936e-08 -388.999 0 536463 -388.999 -388.999 -8.3803466e-09 -2.0365574e-08 3.5654342e-09 -8.3409001e-09 -388.999 0 Loop time of 0.880397 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 = -388.997977135 -388.999003689 -388.999003689 Force two-norm initial, final = 0.29402 4.10286e-11 Force max component initial, final = 0.234664 2.46743e-11 Final line search alpha, max atom move = 1 2.46743e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75786 | 0.75786 | 0.75786 | 0.0 | 86.08 Neigh | 0.019474 | 0.019474 | 0.019474 | 0.0 | 2.21 Comm | 0.024669 | 0.024669 | 0.024669 | 0.0 | 2.80 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07736 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 536463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536463 -389.00173 -389.00173 -181.87192 -200.31023 -47.769966 -297.53556 -389.00173 0 536500 -389.00386 -389.00386 -24.945339 -63.856592 10.988654 -21.968079 -389.00386 0 536600 -389.00409 -389.00409 -0.038236349 0.10803801 0.047015201 -0.26976226 -389.00409 0 536700 -389.0041 -389.0041 0.55626262 0.5600794 1.0489746 0.059733868 -389.0041 0 536800 -389.0041 -389.0041 0.76237521 1.2066134 0.27038303 0.81012919 -389.0041 0 536900 -389.0041 -389.0041 -0.01330457 0.11319392 0.066857817 -0.21996544 -389.0041 0 537000 -389.0041 -389.0041 -0.0070585186 0.0040053966 -0.0083152728 -0.01686568 -389.0041 0 537100 -389.0041 -389.0041 -0.00082193803 0.001987413 -0.0043605598 -9.2667245e-05 -389.0041 0 537200 -389.0041 -389.0041 -0.0006007058 -0.00050847961 -0.00060266119 -0.00069097661 -389.0041 0 537300 -389.0041 -389.0041 -1.8541099e-07 -1.5519391e-07 -2.1620759e-07 -1.8483148e-07 -389.0041 0 537390 -389.0041 -389.0041 -3.7942108e-10 -1.9261392e-10 7.8058231e-10 -1.7262316e-09 -389.0041 0 Loop time of 0.988755 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001734639 -389.00409803 -389.00409803 Force two-norm initial, final = 0.449529 3.93571e-12 Force max component initial, final = 0.360456 2.09125e-12 Final line search alpha, max atom move = 1 2.09125e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85252 | 0.85252 | 0.85252 | 0.0 | 86.22 Neigh | 0.019941 | 0.019941 | 0.019941 | 0.0 | 2.02 Comm | 0.027933 | 0.027933 | 0.027933 | 0.0 | 2.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.08713 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 537390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537390 -389.01266 -389.01266 -237.35795 -256.05384 -60.007335 -396.01267 -389.01266 0 537400 -389.01542 -389.01542 -154.07653 -149.4522 -160.86073 -151.91667 -389.01542 0 537500 -389.0168 -389.0168 -8.9409678 -13.173599 -8.1898917 -5.4594123 -389.0168 0 537600 -389.01682 -389.01682 0.025052342 -0.19457633 0.11746553 0.15226782 -389.01682 0 537700 -389.01682 -389.01682 0.35626042 0.14941376 0.42359485 0.49577266 -389.01682 0 537800 -389.01682 -389.01682 -0.00060801271 0.13353137 -0.082175244 -0.05318016 -389.01682 0 537900 -389.01682 -389.01682 0.01747202 0.05780468 -0.064236248 0.058847629 -389.01682 0 538000 -389.01682 -389.01682 0.00092650631 -0.0049094262 0.00363526 0.0040536851 -389.01682 0 538100 -389.01682 -389.01682 0.00292743 0.0024143041 0.0031093207 0.0032586652 -389.01682 0 538137 -389.01682 -389.01682 -0.00018303279 -0.0001855481 -0.00018909098 -0.00017445929 -389.01682 0 Loop time of 0.821171 on 1 procs for 747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01265743 -389.016819988 -389.016819988 Force two-norm initial, final = 0.590449 3.92552e-07 Force max component initial, final = 0.479548 2.28807e-07 Final line search alpha, max atom move = 1 2.28807e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69683 | 0.69683 | 0.69683 | 0.0 | 84.86 Neigh | 0.029866 | 0.029866 | 0.029866 | 0.0 | 3.64 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 2.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.10 Other | | 0.07032 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 54 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 : 538137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538137 -389.03563 -389.03563 -283.14578 -291.79664 -73.59467 -484.04604 -389.03563 0 538200 -389.04128 -389.04128 8.3507131 42.904221 7.8438949 -25.695976 -389.04128 0 538300 -389.04171 -389.04171 -13.821061 -13.157909 0.71670802 -29.021983 -389.04171 0 538400 -389.04172 -389.04172 -1.6242899 -1.141495 -2.0157647 -1.7156099 -389.04172 0 538500 -389.04172 -389.04172 0.019502942 0.21620536 0.042709737 -0.20040627 -389.04172 0 538600 -389.04172 -389.04172 0.20324572 0.24332499 0.0099058023 0.35650637 -389.04172 0 538700 -389.04172 -389.04172 0.019926013 0.0090152898 0.0067650775 0.043997672 -389.04172 0 538800 -389.04172 -389.04172 0.018997453 0.023374279 0.023291114 0.010326968 -389.04172 0 538900 -389.04172 -389.04172 0.0012514724 0.0010603858 0.0014216045 0.0012724269 -389.04172 0 539000 -389.04172 -389.04172 -8.5442743e-07 -1.0000454e-06 4.4479613e-07 -2.008033e-06 -389.04172 0 539100 -389.04172 -389.04172 -1.0194061e-07 9.3360236e-08 -3.5669114e-07 -4.2490917e-08 -389.04172 0 539110 -389.04172 -389.04172 2.628297e-08 3.4540093e-08 2.1349264e-08 2.2959552e-08 -389.04172 0 Loop time of 1.08055 on 1 procs for 973 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 = -389.035628222 -389.041719199 -389.041719199 Force two-norm initial, final = 0.708146 8.18907e-11 Force max component initial, final = 0.585806 4.17788e-11 Final line search alpha, max atom move = 1 4.17788e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90301 | 0.90301 | 0.90301 | 0.0 | 83.57 Neigh | 0.053347 | 0.053347 | 0.053347 | 0.0 | 4.94 Comm | 0.031489 | 0.031489 | 0.031489 | 0.0 | 2.91 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.10 Other | | 0.09143 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 113 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 : 539110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539110 -389.07449 -389.07449 -312.92676 -301.28705 -86.699422 -550.79382 -389.07449 0 539200 -389.08179 -389.08179 -50.769058 -33.771559 -48.905982 -69.629632 -389.08179 0 539300 -389.08196 -389.08196 2.8408713 1.9790539 3.1555425 3.3880175 -389.08196 0 539400 -389.08197 -389.08197 1.0711367 2.210833 1.321035 -0.31845777 -389.08197 0 539500 -389.08197 -389.08197 -0.972962 -1.4334996 -2.5742022 1.0888158 -389.08197 0 539600 -389.08197 -389.08197 -0.040446154 -0.35360376 -0.080459275 0.31272457 -389.08197 0 539700 -389.08197 -389.08197 0.025588753 -0.025624337 -0.17224513 0.27463573 -389.08197 0 539800 -389.08197 -389.08197 0.0065487946 0.0028230772 0.01654609 0.00027721652 -389.08197 0 539900 -389.08197 -389.08197 -3.0449256e-05 -3.9691777e-05 -2.2170526e-05 -2.9485464e-05 -389.08197 0 540000 -389.08197 -389.08197 4.203833e-06 4.4413019e-06 4.0165663e-06 4.1536308e-06 -389.08197 0 540100 -389.08197 -389.08197 4.9727184e-08 5.7746622e-08 5.5924427e-08 3.5510504e-08 -389.08197 0 540200 -389.08197 -389.08197 9.2433026e-10 -3.4238727e-10 1.4126262e-09 1.7027519e-09 -389.08197 0 540256 -389.08197 -389.08197 -1.0115687e-08 -1.1028793e-08 -6.3809847e-09 -1.2937282e-08 -389.08197 0 Loop time of 1.26692 on 1 procs for 1146 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 = -389.074493262 -389.081970111 -389.081970111 Force two-norm initial, final = 0.787853 2.37198e-11 Force max component initial, final = 0.66611 1.56464e-11 Final line search alpha, max atom move = 1 1.56464e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0654 | 1.0654 | 1.0654 | 0.0 | 84.09 Neigh | 0.055217 | 0.055217 | 0.055217 | 0.0 | 4.36 Comm | 0.036579 | 0.036579 | 0.036579 | 0.0 | 2.89 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0012286 | 0.0012286 | 0.0012286 | 0.0 | 0.10 Other | | 0.1083 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 107 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 : 540256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540256 -389.12971 -389.12971 -320.08569 -282.12208 -95.351811 -582.78319 -389.12971 0 540300 -389.13679 -389.13679 -57.968366 -66.693225 -50.91089 -56.300982 -389.13679 0 540400 -389.1374 -389.1374 -0.64379 -0.9917624 -0.27175777 -0.66784983 -389.1374 0 540500 -389.13741 -389.13741 -0.18119589 1.7385004 -0.034510233 -2.2475779 -389.13741 0 540600 -389.13741 -389.13741 -0.010482646 0.0088251378 0.018611337 -0.058884412 -389.13741 0 540700 -389.13741 -389.13741 -0.0041093505 0.019687954 -0.0099827578 -0.022033247 -389.13741 0 540728 -389.13741 -389.13741 -0.010311286 -0.015017219 -0.0072458411 -0.008670799 -389.13741 0 Loop time of 0.524389 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129713129 -389.137407278 -389.137407278 Force two-norm initial, final = 0.814096 2.33987e-05 Force max component initial, final = 0.704252 1.81349e-05 Final line search alpha, max atom move = 1 1.81349e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43488 | 0.43488 | 0.43488 | 0.0 | 82.93 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 5.64 Comm | 0.015543 | 0.015543 | 0.015543 | 0.0 | 2.96 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.09 Other | | 0.0438 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 540728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540728 -389.19712 -389.19712 -304.98436 -241.16667 -97.556786 -576.22963 -389.19712 0 540800 -389.20357 -389.20357 -28.213663 45.632542 -59.503853 -70.769678 -389.20357 0 540900 -389.20387 -389.20387 1.1748733 0.77630817 -0.10789044 2.8562023 -389.20387 0 541000 -389.20388 -389.20388 0.84693553 1.582361 -0.18467479 1.1431203 -389.20388 0 541100 -389.20388 -389.20388 0.16765316 0.22691575 -1.6264901 1.9025338 -389.20388 0 541200 -389.20388 -389.20388 -0.12984293 0.071138494 -0.051602322 -0.40906495 -389.20388 0 541300 -389.20388 -389.20388 0.027554493 0.07822258 -0.0035519391 0.0079928378 -389.20388 0 541400 -389.20388 -389.20388 0.090564383 0.099766725 0.096110292 0.075816132 -389.20388 0 541500 -389.20388 -389.20388 0.0035474859 0.0036526565 0.0036080884 0.0033817128 -389.20388 0 541600 -389.20388 -389.20388 1.8425095e-06 -0.00010034957 2.268593e-05 8.3191173e-05 -389.20388 0 541630 -389.20388 -389.20388 -5.077746e-07 -4.4040945e-06 1.3533689e-07 2.7454338e-06 -389.20388 0 Loop time of 1.02985 on 1 procs for 902 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 = -389.197123468 -389.20388182 -389.20388182 Force two-norm initial, final = 0.786639 3.03659e-08 Force max component initial, final = 0.695809 8.03188e-09 Final line search alpha, max atom move = 1 8.03188e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85726 | 0.85726 | 0.85726 | 0.0 | 83.24 Neigh | 0.055043 | 0.055043 | 0.055043 | 0.0 | 5.34 Comm | 0.029894 | 0.029894 | 0.029894 | 0.0 | 2.90 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.09 Other | | 0.08653 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541630 -389.26917 -389.26917 -272.10912 -189.09598 -92.391258 -534.84011 -389.26917 0 541700 -389.27414 -389.27414 11.299481 8.3924899 15.557637 9.9483176 -389.27414 0 541800 -389.27433 -389.27433 -1.6177847 4.9369595 -4.8741133 -4.9162003 -389.27433 0 541900 -389.27433 -389.27433 0.063117533 0.46693479 0.37256011 -0.6501423 -389.27433 0 542000 -389.27433 -389.27433 -0.053431394 -0.072934117 -0.012403947 -0.074956118 -389.27433 0 542100 -389.27433 -389.27433 -0.034303754 0.19965808 -0.16232532 -0.14024402 -389.27433 0 542200 -389.27433 -389.27433 -0.027796816 -0.017270813 -0.046469502 -0.019650131 -389.27433 0 542300 -389.27433 -389.27433 -0.030847492 -0.022877519 -0.043632649 -0.026032309 -389.27433 0 542400 -389.27433 -389.27433 -0.00014653861 0.00011028379 -0.00028415149 -0.00026574814 -389.27433 0 542500 -389.27433 -389.27433 -5.2576869e-07 6.2369664e-07 -1.1879607e-07 -2.0822066e-06 -389.27433 0 542600 -389.27433 -389.27433 -9.1431608e-07 -7.209151e-07 -1.1769327e-06 -8.4510041e-07 -389.27433 0 542636 -389.27433 -389.27433 4.2392559e-08 1.3691597e-07 3.9130282e-08 -4.886857e-08 -389.27433 0 Loop time of 1.15769 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269169416 -389.274334325 -389.274334325 Force two-norm initial, final = 0.714695 1.84856e-10 Force max component initial, final = 0.645399 1.65116e-10 Final line search alpha, max atom move = 1 1.65116e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97378 | 0.97378 | 0.97378 | 0.0 | 84.11 Neigh | 0.04882 | 0.04882 | 0.04882 | 0.0 | 4.22 Comm | 0.033641 | 0.033641 | 0.033641 | 0.0 | 2.91 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.10 Other | | 0.1001 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 92 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 : 542636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542636 -389.33725 -389.33725 -227.98449 -136.67033 -80.354384 -466.92876 -389.33725 0 542700 -389.34055 -389.34055 -5.0116695 -26.338043 15.542784 -4.2397501 -389.34055 0 542800 -389.3407 -389.3407 0.19557177 0.40462062 -0.43997444 0.62206913 -389.3407 0 542900 -389.3407 -389.3407 0.29988114 0.28792491 0.31209738 0.29962111 -389.3407 0 543000 -389.3407 -389.3407 -0.21626307 -0.37679007 -0.37333638 0.10133724 -389.3407 0 543053 -389.3407 -389.3407 0.0077870293 0.0063821316 0.0095532206 0.0074257356 -389.3407 0 Loop time of 0.503623 on 1 procs for 417 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 = -389.337245464 -389.340702342 -389.340702342 Force two-norm initial, final = 0.611992 2.29952e-05 Force max component initial, final = 0.56314 1.15161e-05 Final line search alpha, max atom move = 1 1.15161e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40406 | 0.40406 | 0.40406 | 0.0 | 80.23 Neigh | 0.041881 | 0.041881 | 0.041881 | 0.0 | 8.32 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 3.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.10 Other | | 0.04162 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 84 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 : 543053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543053 -389.39366 -389.39366 -179.72624 -93.821416 -63.286995 -382.0703 -389.39366 0 543100 -389.39553 -389.39553 0.75667329 -6.7162188 7.247887 1.7383517 -389.39553 0 543200 -389.39566 -389.39566 -3.1883002 -5.2428141 -3.5493546 -0.77273179 -389.39566 0 543300 -389.39566 -389.39566 -0.50590256 -0.83761369 -0.28649748 -0.39359651 -389.39566 0 543400 -389.39566 -389.39566 -0.14732521 -0.12841106 -0.26588029 -0.047684265 -389.39566 0 543500 -389.39566 -389.39566 -0.26877456 0.016608033 -0.072062615 -0.7508691 -389.39566 0 543600 -389.39566 -389.39566 -0.12402924 -0.11799761 -0.22380131 -0.030288812 -389.39566 0 543687 -389.39566 -389.39566 0.023753389 0.016920916 0.033614735 0.020724517 -389.39566 0 Loop time of 0.710943 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 = -389.393663358 -389.395657963 -389.395657963 Force two-norm initial, final = 0.492659 6.82082e-05 Force max component initial, final = 0.460599 4.05091e-05 Final line search alpha, max atom move = 1 4.05091e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60119 | 0.60119 | 0.60119 | 0.0 | 84.56 Neigh | 0.027713 | 0.027713 | 0.027713 | 0.0 | 3.90 Comm | 0.020397 | 0.020397 | 0.020397 | 0.0 | 2.87 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.10 Other | | 0.06078 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 543687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543687 -389.4328 -389.4328 -131.55614 -64.75925 -43.553408 -286.35576 -389.4328 0 543700 -389.43342 -389.43342 -27.694729 48.931893 -100.77206 -31.244023 -389.43342 0 543800 -389.43372 -389.43372 -2.0373263 4.2955711 -4.8951413 -5.5124087 -389.43372 0 543900 -389.43372 -389.43372 0.24525939 0.0016315177 0.51613712 0.21800954 -389.43372 0 544000 -389.43372 -389.43372 0.095304662 0.086777036 0.10132981 0.097807137 -389.43372 0 544087 -389.43372 -389.43372 -0.02293422 -0.0049051782 -0.020614751 -0.043282732 -389.43372 0 Loop time of 0.458126 on 1 procs for 400 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 = -389.432801105 -389.43372349 -389.43372349 Force two-norm initial, final = 0.364659 6.5261e-05 Force max component initial, final = 0.345102 5.21689e-05 Final line search alpha, max atom move = 1 5.21689e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37914 | 0.37914 | 0.37914 | 0.0 | 82.76 Neigh | 0.026218 | 0.026218 | 0.026218 | 0.0 | 5.72 Comm | 0.013653 | 0.013653 | 0.013653 | 0.0 | 2.98 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.10 Other | | 0.03858 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 544087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544087 -389.45138 -389.45138 -82.272202 -42.277719 -23.61928 -180.91961 -389.45138 0 544100 -389.45156 -389.45156 15.098486 15.472584 21.927356 7.895518 -389.45156 0 544200 -389.45165 -389.45165 1.7126495 2.1388557 2.2430189 0.7560739 -389.45165 0 544300 -389.45165 -389.45165 0.27573447 0.38101354 0.28795821 0.15823165 -389.45165 0 544400 -389.45165 -389.45165 0.11059439 0.038811436 0.29489186 -0.0019201224 -389.45165 0 544500 -389.45165 -389.45165 -0.007994799 -0.0089761679 -0.0025971872 -0.012411042 -389.45165 0 544600 -389.45165 -389.45165 -4.1699109e-05 -0.00012143559 0.0003316887 -0.00033535044 -389.45165 0 544700 -389.45165 -389.45165 1.6451726e-06 -1.2928444e-06 -5.2478003e-06 1.1476162e-05 -389.45165 0 544800 -389.45165 -389.45165 -7.690549e-07 -1.3739948e-06 -4.2494201e-07 -5.082279e-07 -389.45165 0 544836 -389.45165 -389.45165 1.7503893e-06 1.461164e-06 1.49503e-06 2.2949739e-06 -389.45165 0 Loop time of 0.858406 on 1 procs for 749 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 = -389.451379969 -389.451649715 -389.451649715 Force two-norm initial, final = 0.227978 3.77067e-09 Force max component initial, final = 0.217988 2.76542e-09 Final line search alpha, max atom move = 1 2.76542e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73082 | 0.73082 | 0.73082 | 0.0 | 85.14 Neigh | 0.026961 | 0.026961 | 0.026961 | 0.0 | 3.14 Comm | 0.024199 | 0.024199 | 0.024199 | 0.0 | 2.82 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07539 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 544836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544836 -389.4485 -389.4485 -32.399137 -19.272081 -5.7968426 -72.128488 -389.4485 0 544900 -389.44853 -389.44853 -0.13768912 1.1079396 -0.19223006 -1.3287769 -389.44853 0 545000 -389.44853 -389.44853 -0.24958065 -1.2736813 -0.15683852 0.68177784 -389.44853 0 545100 -389.44853 -389.44853 0.33145768 0.43471104 0.38482701 0.17483499 -389.44853 0 545200 -389.44853 -389.44853 -0.19771301 -0.12559021 -0.24004888 -0.22749994 -389.44853 0 545300 -389.44853 -389.44853 0.00013785602 0.000138113 0.00018204605 9.3409012e-05 -389.44853 0 545400 -389.44853 -389.44853 -1.9136863e-06 -1.7697818e-06 -2.0521707e-06 -1.9191065e-06 -389.44853 0 545500 -389.44853 -389.44853 9.5494354e-12 1.9085656e-09 -2.5404455e-09 6.6052815e-10 -389.44853 0 545572 -389.44853 -389.44853 -3.4710389e-09 -1.016808e-10 -4.0664632e-09 -6.2449725e-09 -389.44853 0 Loop time of 0.776808 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 = -389.448500437 -389.448531359 -389.448531359 Force two-norm initial, final = 0.0913331 1.16711e-11 Force max component initial, final = 0.0868953 7.52377e-12 Final line search alpha, max atom move = 1 7.52377e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67168 | 0.67168 | 0.67168 | 0.0 | 86.47 Neigh | 0.016892 | 0.016892 | 0.016892 | 0.0 | 2.17 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 2.75 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.06595 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 545572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545572 -389.42573 -389.42573 16.662221 6.8324687 8.6568826 34.497312 -389.42573 0 545600 -389.42588 -389.42588 -0.51933554 -0.01639929 0.03823121 -1.5798385 -389.42588 0 545700 -389.42589 -389.42589 -0.024664114 -0.086506993 -0.046011371 0.058526023 -389.42589 0 545800 -389.42589 -389.42589 0.00083040223 0.0035671266 -0.0061143878 0.0050384679 -389.42589 0 545900 -389.42589 -389.42589 -0.00012803145 -0.0001962296 -0.00012293122 -6.4933531e-05 -389.42589 0 546000 -389.42589 -389.42589 -1.037403e-06 -1.1342268e-06 -1.0188182e-06 -9.5916398e-07 -389.42589 0 546100 -389.42589 -389.42589 -3.1356604e-09 -3.2715929e-09 -4.2328911e-09 -1.9024973e-09 -389.42589 0 546134 -389.42589 -389.42589 -3.3736559e-09 -4.6456903e-09 -3.7210227e-09 -1.7542547e-09 -389.42589 0 Loop time of 0.591475 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 = -389.425730181 -389.425887383 -389.425887383 Force two-norm initial, final = 0.062795 7.96598e-12 Force max component initial, final = 0.041558 5.59685e-12 Final line search alpha, max atom move = 1 5.59685e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51651 | 0.51651 | 0.51651 | 0.0 | 87.33 Neigh | 0.0068738 | 0.0068738 | 0.0068738 | 0.0 | 1.16 Comm | 0.016071 | 0.016071 | 0.016071 | 0.0 | 2.72 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.10 Other | | 0.05129 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 546134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546134 -389.38669 -389.38669 65.924148 41.50339 19.87667 136.39238 -389.38669 0 546200 -389.38725 -389.38725 0.60456102 4.4238924 -7.3437922 4.7335829 -389.38725 0 546300 -389.38726 -389.38726 0.17214894 0.33935028 0.069817579 0.10727896 -389.38726 0 546400 -389.38726 -389.38726 0.46430915 0.69297363 0.06955472 0.63039911 -389.38726 0 546500 -389.38726 -389.38726 0.0022794294 -0.3831121 0.38979123 0.00015915814 -389.38726 0 546600 -389.38726 -389.38726 -0.00014536985 0.0042173133 -0.0024603587 -0.0021930641 -389.38726 0 546700 -389.38726 -389.38726 -1.4620494e-05 -8.8991652e-06 -2.5757396e-05 -9.2049214e-06 -389.38726 0 546800 -389.38726 -389.38726 1.668611e-07 1.771982e-07 1.4842337e-07 1.7496172e-07 -389.38726 0 546900 -389.38726 -389.38726 -2.9867099e-08 -6.8225185e-08 -3.4642477e-08 1.3266365e-08 -389.38726 0 546966 -389.38726 -389.38726 1.670478e-08 1.8100117e-08 1.184446e-08 2.0169763e-08 -389.38726 0 Loop time of 0.922984 on 1 procs for 832 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 = -389.386688294 -389.387262489 -389.387262489 Force two-norm initial, final = 0.189059 3.57899e-11 Force max component initial, final = 0.164315 2.42976e-11 Final line search alpha, max atom move = 1 2.42976e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79429 | 0.79429 | 0.79429 | 0.0 | 86.06 Neigh | 0.020888 | 0.020888 | 0.020888 | 0.0 | 2.26 Comm | 0.025816 | 0.025816 | 0.025816 | 0.0 | 2.80 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.08094 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 546966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546966 -389.33649 -389.33649 111.97568 80.845083 27.368014 227.71396 -389.33649 0 547000 -389.33756 -389.33756 4.2686361 -7.6497046 5.8058442 14.649769 -389.33756 0 547100 -389.33767 -389.33767 -3.7343334 -7.6183335 -1.838101 -1.7465658 -389.33767 0 547200 -389.33767 -389.33767 0.0094419365 -0.1181174 0.26270048 -0.11625727 -389.33767 0 547300 -389.33767 -389.33767 -0.1629751 -0.10407173 -0.32732906 -0.057524531 -389.33767 0 547400 -389.33767 -389.33767 0.0051171883 0.064652374 0.065821504 -0.11512231 -389.33767 0 547500 -389.33767 -389.33767 0.006402762 0.0018926341 0.0039983477 0.013317304 -389.33767 0 547600 -389.33767 -389.33767 0.0065162485 0.0054434656 0.0063267903 0.0077784897 -389.33767 0 547700 -389.33767 -389.33767 -0.00086418573 -0.001079555 -0.0011213033 -0.00039169884 -389.33767 0 547800 -389.33767 -389.33767 2.7733458e-05 3.1750735e-05 3.0320318e-05 2.1129322e-05 -389.33767 0 547900 -389.33767 -389.33767 -1.7485098e-07 8.7360557e-08 -1.2768118e-07 -4.842323e-07 -389.33767 0 547972 -389.33767 -389.33767 -3.672395e-08 -3.5996638e-08 1.5626866e-09 -7.57379e-08 -389.33767 0 Loop time of 1.11211 on 1 procs for 1006 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 = -389.336492642 -389.337673416 -389.337673416 Force two-norm initial, final = 0.309443 1.01262e-10 Force max component initial, final = 0.274365 9.12465e-11 Final line search alpha, max atom move = 1 9.12465e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94771 | 0.94771 | 0.94771 | 0.0 | 85.22 Neigh | 0.035599 | 0.035599 | 0.035599 | 0.0 | 3.20 Comm | 0.031655 | 0.031655 | 0.031655 | 0.0 | 2.85 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.10 Other | | 0.0958 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 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 : 547972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547972 -389.28115 -389.28115 151.67652 120.03208 31.20855 303.78894 -389.28115 0 548000 -389.28273 -389.28273 11.882169 12.677914 4.8246735 18.143921 -389.28273 0 548100 -389.28299 -389.28299 -0.67929702 -0.56441939 -0.90916265 -0.56430902 -389.28299 0 548200 -389.283 -389.283 -0.61987597 -0.37084421 -0.81515524 -0.67362846 -389.283 0 548300 -389.283 -389.283 -1.0298688 -1.2060743 -1.6444009 -0.23913123 -389.283 0 548400 -389.283 -389.283 -0.21642024 -0.69258635 -0.10206814 0.14539378 -389.283 0 548500 -389.283 -389.283 -0.27222477 -0.2311739 -0.040142724 -0.54535768 -389.283 0 548600 -389.283 -389.283 -0.11713115 -0.22624312 0.05466152 -0.17981185 -389.283 0 548700 -389.283 -389.283 -0.0042879353 -0.023768446 0.047874975 -0.036970334 -389.283 0 548800 -389.283 -389.283 -0.00061329377 -0.0051228182 -0.00050093889 0.0037838757 -389.283 0 548900 -389.283 -389.283 0.00011927608 0.00020433923 -1.79169e-05 0.00017140591 -389.283 0 549000 -389.283 -389.283 3.583382e-05 8.3675701e-05 2.3736307e-05 8.9452231e-08 -389.283 0 549100 -389.283 -389.283 1.1961515e-07 1.4064891e-07 1.0678666e-07 1.1140988e-07 -389.283 0 549180 -389.283 -389.283 2.7863102e-11 -2.0117743e-09 -2.9093915e-10 2.3863027e-09 -389.283 0 Loop time of 1.31974 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 = -389.281153349 -389.282999101 -389.282999101 Force two-norm initial, final = 0.412098 5.80097e-12 Force max component initial, final = 0.366101 2.87548e-12 Final line search alpha, max atom move = 1 2.87548e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 85.87 Neigh | 0.032914 | 0.032914 | 0.032914 | 0.0 | 2.49 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 2.81 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.10 Other | | 0.1149 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 549180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549180 -389.22678 -389.22678 181.58817 154.05287 31.665799 359.04585 -389.22678 0 549200 -389.22872 -389.22872 -55.988036 -25.505048 -69.172717 -73.286341 -389.22872 0 549300 -389.22918 -389.22918 3.4924263 2.3266925 4.9163246 3.2342619 -389.22918 0 549400 -389.22918 -389.22918 -0.23133078 -0.29304163 -0.38249335 -0.018457367 -389.22918 0 549500 -389.22918 -389.22918 -0.16053367 -0.32692536 -0.456849 0.30217335 -389.22918 0 549600 -389.22918 -389.22918 0.084030549 0.1058467 0.13229384 0.013951114 -389.22918 0 549700 -389.22918 -389.22918 -0.003678745 -0.0052611344 0.0027388428 -0.0085139433 -389.22918 0 549800 -389.22918 -389.22918 -3.4684948e-06 -1.5847664e-06 -1.30767e-05 4.2559821e-06 -389.22918 0 549809 -389.22918 -389.22918 -6.1229558e-08 -8.3416785e-07 -5.6627164e-07 1.2167508e-06 -389.22918 0 Loop time of 0.700003 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 = -389.226780361 -389.229182793 -389.229182793 Force two-norm initial, final = 0.488378 1.4168e-08 Force max component initial, final = 0.432819 2.45592e-09 Final line search alpha, max atom move = 1 2.45592e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59135 | 0.59135 | 0.59135 | 0.0 | 84.48 Neigh | 0.028244 | 0.028244 | 0.028244 | 0.0 | 4.03 Comm | 0.020224 | 0.020224 | 0.020224 | 0.0 | 2.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.05933 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 549809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549809 -389.17867 -389.17867 198.45383 177.56102 29.612922 388.18754 -389.17867 0 549900 -389.18129 -389.18129 -17.650084 8.998134 -7.4130667 -54.535319 -389.18129 0 550000 -389.18134 -389.18134 -0.14420562 -0.30178195 -0.12225519 -0.0085797292 -389.18134 0 550100 -389.18134 -389.18134 -0.00305901 -0.010750652 -0.056572165 0.058145787 -389.18134 0 550200 -389.18134 -389.18134 -0.00064003775 -0.0010204381 -0.00056042853 -0.00033924666 -389.18134 0 550300 -389.18134 -389.18134 -5.5202858e-07 -5.4612499e-07 -6.0089098e-07 -5.0906977e-07 -389.18134 0 550400 -389.18134 -389.18134 -1.43071e-08 -1.3486461e-08 -1.201791e-08 -1.7416928e-08 -389.18134 0 550417 -389.18134 -389.18134 -1.2689781e-08 -1.3395894e-08 -1.4314905e-08 -1.0358544e-08 -389.18134 0 Loop time of 0.716833 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178671385 -389.181340932 -389.181340932 Force two-norm initial, final = 0.530021 2.70582e-11 Force max component initial, final = 0.468121 1.7274e-11 Final line search alpha, max atom move = 1 1.7274e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59078 | 0.59078 | 0.59078 | 0.0 | 82.42 Neigh | 0.042584 | 0.042584 | 0.042584 | 0.0 | 5.94 Comm | 0.021322 | 0.021322 | 0.021322 | 0.0 | 2.97 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.11 Other | | 0.06122 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 84 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 : 550417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550417 -389.14048 -389.14048 199.43854 185.06191 26.240142 387.01356 -389.14048 0 550500 -389.14293 -389.14293 5.8103993 13.743479 1.0548856 2.6328336 -389.14293 0 550600 -389.14299 -389.14299 0.31185653 0.33406957 0.80921397 -0.20771396 -389.14299 0 550700 -389.14299 -389.14299 0.21316677 0.31110628 0.10652853 0.22186549 -389.14299 0 550800 -389.14299 -389.14299 -0.059914684 -0.057966045 -0.060579666 -0.061198341 -389.14299 0 550886 -389.14299 -389.14299 0.00075256131 0.0045215865 -0.0078201844 0.0055562819 -389.14299 0 Loop time of 0.537715 on 1 procs for 469 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 = -389.140478647 -389.14298889 -389.14298889 Force two-norm initial, final = 0.529838 1.36159e-05 Force max component initial, final = 0.466902 9.44103e-06 Final line search alpha, max atom move = 1 9.44103e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43854 | 0.43854 | 0.43854 | 0.0 | 81.56 Neigh | 0.037929 | 0.037929 | 0.037929 | 0.0 | 7.05 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 3.05 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.04429 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 76 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 : 550886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550886 -389.11373 -389.11373 182.66077 171.83485 22.515493 353.63198 -389.11373 0 550900 -389.11496 -389.11496 13.535716 -0.73458992 9.5152888 31.826449 -389.11496 0 551000 -389.11564 -389.11564 6.772456 7.7330561 9.6843896 2.8999224 -389.11564 0 551100 -389.11566 -389.11566 -0.252048 -0.14788992 -0.23164547 -0.37660859 -389.11566 0 551200 -389.11566 -389.11566 -0.81557798 -1.0832119 -1.1725252 -0.19099686 -389.11566 0 551300 -389.11566 -389.11566 0.2226563 0.40363087 0.51441281 -0.25007478 -389.11566 0 551400 -389.11566 -389.11566 0.01586019 0.014427187 0.0030812877 0.030072096 -389.11566 0 551500 -389.11566 -389.11566 0.0038893729 0.0032519637 0.012043865 -0.0036277098 -389.11566 0 551600 -389.11566 -389.11566 0.022301411 -0.049050848 0.14365936 -0.02770428 -389.11566 0 551700 -389.11566 -389.11566 -1.4289325e-05 0.00051744754 -0.00048366159 -7.6653928e-05 -389.11566 0 551800 -389.11566 -389.11566 2.8762944e-06 2.5167837e-06 2.7964388e-06 3.3156605e-06 -389.11566 0 551900 -389.11566 -389.11566 -3.7097919e-09 -3.7974522e-09 -4.7877584e-09 -2.5441652e-09 -389.11566 0 552000 -389.11566 -389.11566 4.6220067e-09 4.8130326e-09 6.4568932e-09 2.5960945e-09 -389.11566 0 552004 -389.11566 -389.11566 6.2347452e-10 2.5045882e-09 -3.0219942e-10 -3.3196526e-10 -389.11566 0 Loop time of 1.1864 on 1 procs for 1118 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 = -389.113733111 -389.115658605 -389.115658605 Force two-norm initial, final = 0.483447 4.73071e-12 Force max component initial, final = 0.426818 3.02371e-12 Final line search alpha, max atom move = 1 3.02371e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 85.51 Neigh | 0.035997 | 0.035997 | 0.035997 | 0.0 | 3.03 Comm | 0.033235 | 0.033235 | 0.033235 | 0.0 | 2.80 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.10 Other | | 0.1013 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 78 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 : 552004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552004 -389.09802 -389.09802 148.33854 135.77303 18.888511 290.35408 -389.09802 0 552100 -389.09912 -389.09912 -15.235851 -6.9598265 -13.314909 -25.432818 -389.09912 0 552200 -389.09913 -389.09913 0.31361401 -0.64750892 0.37045258 1.2178984 -389.09913 0 552300 -389.09913 -389.09913 0.84760921 0.53309068 1.0624274 0.9473095 -389.09913 0 552400 -389.09914 -389.09914 0.3753083 0.20780757 0.47374891 0.4443684 -389.09914 0 552500 -389.09914 -389.09914 -0.011939286 -0.078070879 -0.00019943762 0.042452459 -389.09914 0 552600 -389.09914 -389.09914 -0.0011399116 0.0036737521 -0.0024985351 -0.0045949518 -389.09914 0 552700 -389.09914 -389.09914 2.324283e-05 2.3494759e-05 -2.2859063e-05 6.9092794e-05 -389.09914 0 552800 -389.09914 -389.09914 -1.7748823e-08 -2.7088751e-08 2.7224352e-08 -5.3382071e-08 -389.09914 0 552857 -389.09914 -389.09914 -1.4095941e-08 -1.4016003e-08 -1.5826587e-08 -1.2445232e-08 -389.09914 0 Loop time of 0.942949 on 1 procs for 853 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 = -389.098016173 -389.09913529 -389.09913529 Force two-norm initial, final = 0.392487 3.5918e-11 Force max component initial, final = 0.350587 1.91196e-11 Final line search alpha, max atom move = 1 1.91196e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80262 | 0.80262 | 0.80262 | 0.0 | 85.12 Neigh | 0.03105 | 0.03105 | 0.03105 | 0.0 | 3.29 Comm | 0.026692 | 0.026692 | 0.026692 | 0.0 | 2.83 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.10 Other | | 0.08147 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 552857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552857 -389.09189 -389.09189 101.97694 81.692603 15.957886 208.28032 -389.09189 0 552900 -389.09226 -389.09226 29.996631 18.276086 40.127148 31.58666 -389.09226 0 553000 -389.09232 -389.09232 -0.061307544 -0.11937587 -0.45144719 0.38690042 -389.09232 0 553100 -389.09232 -389.09232 -0.46202678 -0.78075203 -0.25310069 -0.35222762 -389.09232 0 553200 -389.09232 -389.09232 0.033823549 0.11571397 -0.0092831126 -0.0049602108 -389.09232 0 553300 -389.09232 -389.09232 -0.019478635 -0.065998624 -0.081795507 0.089358227 -389.09232 0 553400 -389.09232 -389.09232 -0.011588311 -0.036457175 -0.012182379 0.013874621 -389.09232 0 553500 -389.09232 -389.09232 -0.028709048 -0.058378531 0.0063024514 -0.034051064 -389.09232 0 553600 -389.09232 -389.09232 -0.0075826774 -0.013896132 -0.016118228 0.0072663275 -389.09232 0 553700 -389.09232 -389.09232 -0.0001717531 -0.000183152 -0.00015525876 -0.00017684854 -389.09232 0 553800 -389.09232 -389.09232 -1.1208138e-07 -1.2152896e-07 -1.1448744e-07 -1.0022773e-07 -389.09232 0 553830 -389.09232 -389.09232 -2.3657605e-09 -2.6629262e-08 2.2442196e-08 -2.9102156e-09 -389.09232 0 Loop time of 1.05511 on 1 procs for 973 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 = -389.091891123 -389.092315946 -389.092315946 Force two-norm initial, final = 0.272749 4.86212e-11 Force max component initial, final = 0.251569 3.2169e-11 Final line search alpha, max atom move = 1 3.2169e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89689 | 0.89689 | 0.89689 | 0.0 | 85.00 Neigh | 0.035541 | 0.035541 | 0.035541 | 0.0 | 3.37 Comm | 0.030044 | 0.030044 | 0.030044 | 0.0 | 2.85 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.10 Other | | 0.09141 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 553830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553830 -389.09405 -389.09405 49.134105 17.018416 13.820276 116.56362 -389.09405 0 553900 -389.09412 -389.09412 -13.149506 -10.370891 -18.266508 -10.811119 -389.09412 0 554000 -389.09413 -389.09413 0.060004013 0.031267821 0.076159677 0.07258454 -389.09413 0 554100 -389.09413 -389.09413 0.0018914404 -0.0029375025 0.005179299 0.0034325248 -389.09413 0 554200 -389.09413 -389.09413 -6.8577462e-05 -8.5295951e-05 -7.8779653e-05 -4.165678e-05 -389.09413 0 554263 -389.09413 -389.09413 6.9582862e-07 3.074899e-07 1.2508671e-06 5.2912889e-07 -389.09413 0 Loop time of 0.490109 on 1 procs for 433 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 = -389.094051344 -389.094125714 -389.094125714 Force two-norm initial, final = 0.144184 1.6866e-09 Force max component initial, final = 0.14082 1.51135e-09 Final line search alpha, max atom move = 1 1.51135e-09 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41674 | 0.41674 | 0.41674 | 0.0 | 85.03 Neigh | 0.015476 | 0.015476 | 0.015476 | 0.0 | 3.16 Comm | 0.013968 | 0.013968 | 0.013968 | 0.0 | 2.85 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.11 Other | | 0.04332 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 554263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554263 -389.10387 -389.10387 -3.3404978 -46.960975 13.937022 23.002459 -389.10387 0 554300 -389.10401 -389.10401 -0.027602962 -1.8591533 -1.4242656 3.2006101 -389.10401 0 554400 -389.10401 -389.10401 -0.019082103 -0.021922538 -0.02128521 -0.01403856 -389.10401 0 554500 -389.10401 -389.10401 8.2223327e-06 -4.4294344e-05 1.3493058e-05 5.5468284e-05 -389.10401 0 554600 -389.10401 -389.10401 -3.612782e-06 -3.6707479e-06 -3.5629945e-06 -3.6046035e-06 -389.10401 0 554700 -389.10401 -389.10401 1.5813951e-07 1.3351736e-07 1.9365899e-07 1.4724217e-07 -389.10401 0 554736 -389.10401 -389.10401 2.7515055e-08 1.6600668e-08 3.9810998e-08 2.6133499e-08 -389.10401 0 Loop time of 0.481002 on 1 procs for 473 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 = -389.10386881 -389.104007933 -389.104007933 Force two-norm initial, final = 0.0763102 6.15469e-11 Force max component initial, final = 0.0567381 4.80957e-11 Final line search alpha, max atom move = 1 4.80957e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42268 | 0.42268 | 0.42268 | 0.0 | 87.87 Neigh | 0.0024109 | 0.0024109 | 0.0024109 | 0.0 | 0.50 Comm | 0.013097 | 0.013097 | 0.013097 | 0.0 | 2.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.10 Other | | 0.04222 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 554736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554736 -389.12137 -389.12137 -51.879274 -103.79853 15.001036 -66.840324 -389.12137 0 554800 -389.12191 -389.12191 -1.8523053 -2.7730392 -0.094700666 -2.689176 -389.12191 0 554900 -389.12192 -389.12192 0.14820082 0.16347238 0.14346783 0.13766223 -389.12192 0 554978 -389.12192 -389.12192 0.00052580613 0.0014341671 -0.0014269237 0.001570175 -389.12192 0 Loop time of 0.25123 on 1 procs for 242 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 = -389.121374357 -389.121915147 -389.121915147 Force two-norm initial, final = 0.164178 1.11379e-05 Force max component initial, final = 0.125404 2.99461e-06 Final line search alpha, max atom move = 1 2.99461e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21156 | 0.21156 | 0.21156 | 0.0 | 84.21 Neigh | 0.011157 | 0.011157 | 0.011157 | 0.0 | 4.44 Comm | 0.0072691 | 0.0072691 | 0.0072691 | 0.0 | 2.89 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.10 Other | | 0.02095 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 554978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554978 -389.14681 -389.14681 -93.827275 -148.7353 15.403419 -148.14995 -389.14681 0 555000 -389.14779 -389.14779 -0.10351143 0.55292453 -3.0611854 2.1977266 -389.14779 0 555100 -389.14791 -389.14791 -0.79192627 -1.0976148 -0.07612787 -1.2020362 -389.14791 0 555200 -389.14792 -389.14792 0.17373551 0.15529885 0.065958409 0.29994928 -389.14792 0 555300 -389.14792 -389.14792 0.00098183164 0.00056925912 0.0015503621 0.00082587374 -389.14792 0 555400 -389.14792 -389.14792 -3.7815189e-07 -4.5864982e-05 5.9708581e-05 -1.4978054e-05 -389.14792 0 555500 -389.14792 -389.14792 3.2853114e-09 -1.2422041e-08 2.1855881e-08 4.2209423e-10 -389.14792 0 555598 -389.14792 -389.14792 -6.0834484e-10 -2.3642751e-09 -8.5951096e-10 1.3987516e-09 -389.14792 0 Loop time of 0.675667 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 = -389.146809355 -389.147916754 -389.147916754 Force two-norm initial, final = 0.269396 5.13555e-12 Force max component initial, final = 0.179667 2.85583e-12 Final line search alpha, max atom move = 1 2.85583e-12 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57892 | 0.57892 | 0.57892 | 0.0 | 85.68 Neigh | 0.016153 | 0.016153 | 0.016153 | 0.0 | 2.39 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.86 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.06046 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 555598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555598 -389.17998 -389.17998 -125.59908 -176.54578 14.264868 -214.51633 -389.17998 0 555600 -389.18005 -389.18005 -25.627564 -10.58833 -76.914542 10.62018 -389.18005 0 555700 -389.1816 -389.1816 0.40739224 -3.9267293 -3.6895323 8.8384383 -389.1816 0 555800 -389.18161 -389.18161 0.31791652 0.5966439 0.2113745 0.14573114 -389.18161 0 555900 -389.18161 -389.18161 0.035154714 -0.092548897 0.014583788 0.18342925 -389.18161 0 556000 -389.18161 -389.18161 0.033371074 0.026157374 0.037336917 0.036618931 -389.18161 0 556100 -389.18161 -389.18161 -0.0017469139 -0.0012007241 -0.00089766354 -0.003142354 -389.18161 0 556122 -389.18161 -389.18161 -3.2997878e-05 5.5797703e-05 -7.8144672e-05 -7.6646664e-05 -389.18161 0 Loop time of 0.569146 on 1 procs for 524 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 = -389.179982683 -389.181605234 -389.181605234 Force two-norm initial, final = 0.352104 4.54134e-07 Force max component initial, final = 0.259068 9.43291e-08 Final line search alpha, max atom move = 1 9.43291e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48372 | 0.48372 | 0.48372 | 0.0 | 84.99 Neigh | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.34 Comm | 0.016344 | 0.016344 | 0.016344 | 0.0 | 2.87 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.10 Other | | 0.04939 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 556122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556122 -389.21965 -389.21965 -144.18173 -183.83832 11.589743 -260.29662 -389.21965 0 556200 -389.22152 -389.22152 6.9752779 8.1903066 6.7145936 6.0209335 -389.22152 0 556300 -389.22154 -389.22154 -0.70446479 0.91768324 -0.46791073 -2.5631669 -389.22154 0 556400 -389.22154 -389.22154 -0.23903053 -1.4489601 -0.5200563 1.2519248 -389.22154 0 556500 -389.22155 -389.22155 -1.2299052 -0.51854051 -0.22662739 -2.9445477 -389.22155 0 556600 -389.22155 -389.22155 -0.24467534 -0.62718573 -0.0021635851 -0.10467671 -389.22155 0 556700 -389.22155 -389.22155 -0.25956899 -0.31872029 -0.42089061 -0.039096076 -389.22155 0 556800 -389.22155 -389.22155 -0.10345946 -0.04712491 -0.25306011 -0.010193367 -389.22155 0 556900 -389.22155 -389.22155 0.0029564523 -0.016191077 -0.0019240761 0.02698451 -389.22155 0 557000 -389.22155 -389.22155 -0.00019710553 -0.00018539628 -0.00017929806 -0.00022662224 -389.22155 0 557100 -389.22155 -389.22155 9.8146098e-06 1.0758777e-05 1.2196653e-05 6.4883996e-06 -389.22155 0 557200 -389.22155 -389.22155 -6.850458e-07 -1.5199843e-06 5.1044342e-07 -1.0455966e-06 -389.22155 0 557279 -389.22155 -389.22155 2.1140485e-08 8.0262423e-08 4.6310528e-09 -2.1472022e-08 -389.22155 0 Loop time of 1.23756 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.219647194 -389.221546706 -389.221546706 Force two-norm initial, final = 0.401369 1.00844e-10 Force max component initial, final = 0.314265 9.68905e-11 Final line search alpha, max atom move = 1 9.68905e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0799 | 1.0799 | 1.0799 | 0.0 | 87.26 Neigh | 0.012315 | 0.012315 | 0.012315 | 0.0 | 1.00 Comm | 0.034201 | 0.034201 | 0.034201 | 0.0 | 2.76 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.10 Other | | 0.1097 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 557279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557279 -389.26312 -389.26312 -148.83938 -171.77383 8.3158645 -283.06018 -389.26312 0 557300 -389.26479 -389.26479 -144.27379 -196.55019 -150.99569 -85.275479 -389.26479 0 557400 -389.26497 -389.26497 -4.8837315 -4.6115751 -3.3194439 -6.7201755 -389.26497 0 557500 -389.26497 -389.26497 -1.5097236 -1.2924976 -0.030893464 -3.2057798 -389.26497 0 557600 -389.26498 -389.26498 -0.98878403 -0.84165682 -2.1213411 -0.0033542152 -389.26498 0 557700 -389.26498 -389.26498 -0.56262794 -0.69896277 -0.4180211 -0.57089994 -389.26498 0 557800 -389.26498 -389.26498 -0.33577707 -0.32988675 -0.30983275 -0.36761169 -389.26498 0 557900 -389.26498 -389.26498 -0.15392821 -0.12933101 -0.038930782 -0.29352283 -389.26498 0 558000 -389.26498 -389.26498 -0.20388006 -0.0045156368 -0.29701463 -0.3101099 -389.26498 0 558024 -389.26498 -389.26498 0.00042153604 0.021405512 -0.0057854864 -0.014355418 -389.26498 0 Loop time of 0.866447 on 1 procs for 745 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 = -389.263116869 -389.264976785 -389.264976785 Force two-norm initial, final = 0.415202 3.42855e-05 Force max component initial, final = 0.341641 2.58311e-05 Final line search alpha, max atom move = 1 2.58311e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73064 | 0.73064 | 0.73064 | 0.0 | 84.33 Neigh | 0.033847 | 0.033847 | 0.033847 | 0.0 | 3.91 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 2.88 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.10 Other | | 0.07597 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 558024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558024 -389.30633 -389.30633 -139.58976 -144.4844 6.6396652 -280.92456 -389.30633 0 558100 -389.30784 -389.30784 26.459454 14.041599 47.681638 17.655125 -389.30784 0 558200 -389.30786 -389.30786 -0.94171805 0.081756935 -1.1719667 -1.7349444 -389.30786 0 558300 -389.30786 -389.30786 -1.1323124 -0.34386459 -0.75034566 -2.3027269 -389.30786 0 558400 -389.30787 -389.30787 -0.058367859 -0.071655119 -0.046403153 -0.057045305 -389.30787 0 558500 -389.30787 -389.30787 -0.00082621214 -0.0048042512 -0.000806543 0.0031321578 -389.30787 0 558600 -389.30787 -389.30787 -1.4905312e-05 -9.066544e-06 2.3434235e-05 -5.9083627e-05 -389.30787 0 558700 -389.30787 -389.30787 -3.7212274e-05 -3.4922021e-05 -4.1247241e-05 -3.546756e-05 -389.30787 0 558800 -389.30787 -389.30787 -2.0218634e-09 9.2019789e-09 1.142698e-08 -2.6694549e-08 -389.30787 0 558900 -389.30787 -389.30787 -6.4705031e-10 2.1728592e-09 -4.0330273e-09 -8.0982855e-11 -389.30787 0 558901 -389.30787 -389.30787 1.0668436e-08 1.1920935e-08 9.1235976e-09 1.0960775e-08 -389.30787 0 Loop time of 0.974739 on 1 procs for 877 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 = -389.306331566 -389.307865293 -389.307865293 Force two-norm initial, final = 0.394491 2.26314e-11 Force max component initial, final = 0.338959 1.43808e-11 Final line search alpha, max atom move = 1 1.43808e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82104 | 0.82104 | 0.82104 | 0.0 | 84.23 Neigh | 0.039923 | 0.039923 | 0.039923 | 0.0 | 4.10 Comm | 0.028281 | 0.028281 | 0.028281 | 0.0 | 2.90 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.10 Other | | 0.0843 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 80 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 : 558901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558901 -389.34433 -389.34433 -119.15359 -109.48507 7.6229114 -255.59861 -389.34433 0 559000 -389.34537 -389.34537 2.4360437 4.6825323 1.4931715 1.1324272 -389.34537 0 559100 -389.34537 -389.34537 1.5139144 0.45949885 1.8335209 2.2487234 -389.34537 0 559200 -389.34538 -389.34538 1.4447466 2.469483 1.3942595 0.4704971 -389.34538 0 559300 -389.34538 -389.34538 -0.00039499999 0.0051996785 0.011099234 -0.017483912 -389.34538 0 559400 -389.34538 -389.34538 0.00059766435 -0.00012346419 0.0026261209 -0.00070966363 -389.34538 0 559500 -389.34538 -389.34538 -6.1206222e-07 -3.0865861e-06 -2.3713273e-06 3.6217266e-06 -389.34538 0 559600 -389.34538 -389.34538 -1.0043341e-08 3.6448616e-08 -8.1208352e-09 -5.8457805e-08 -389.34538 0 559700 -389.34538 -389.34538 -2.6659982e-09 1.7244967e-09 -2.447839e-09 -7.2746522e-09 -389.34538 0 559722 -389.34538 -389.34538 -1.9471563e-09 -2.2249384e-09 -1.6196017e-09 -1.9969286e-09 -389.34538 0 Loop time of 0.895825 on 1 procs for 821 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 = -389.344329471 -389.345376493 -389.345376493 Force two-norm initial, final = 0.34536 6.09357e-12 Force max component initial, final = 0.308316 2.68332e-12 Final line search alpha, max atom move = 1 2.68332e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77007 | 0.77007 | 0.77007 | 0.0 | 85.96 Neigh | 0.01984 | 0.01984 | 0.01984 | 0.0 | 2.21 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 2.84 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07943 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 559722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559722 -389.37203 -389.37203 -91.800622 -75.756873 11.251066 -210.89606 -389.37203 0 559800 -389.37256 -389.37256 -5.1168187 -5.9177947 2.8558407 -12.288502 -389.37256 0 559900 -389.37258 -389.37258 0.723813 0.26995291 0.80099207 1.100494 -389.37258 0 560000 -389.37258 -389.37258 1.1893687 0.55648123 1.802141 1.2094839 -389.37258 0 560100 -389.37258 -389.37258 -0.059510945 -0.11926536 -0.08951489 0.030247414 -389.37258 0 560200 -389.37258 -389.37258 -0.00060995339 -0.0020186735 0.0012563965 -0.0010675831 -389.37258 0 560300 -389.37258 -389.37258 -3.1641428e-05 -3.0955146e-05 -8.1754922e-05 1.7785785e-05 -389.37258 0 560400 -389.37258 -389.37258 -1.2278987e-06 -1.3582998e-06 -1.3191067e-06 -1.0062895e-06 -389.37258 0 560500 -389.37258 -389.37258 -1.7725322e-08 -9.3804173e-09 -1.7918388e-08 -2.5877162e-08 -389.37258 0 560580 -389.37258 -389.37258 -6.9609579e-09 -6.4366506e-09 -7.599537e-09 -6.8466862e-09 -389.37258 0 Loop time of 0.938083 on 1 procs for 858 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 = -389.372029065 -389.372581719 -389.372581719 Force two-norm initial, final = 0.276179 1.57019e-11 Force max component initial, final = 0.254336 9.1625e-12 Final line search alpha, max atom move = 1 9.1625e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79986 | 0.79986 | 0.79986 | 0.0 | 85.27 Neigh | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.97 Comm | 0.027014 | 0.027014 | 0.027014 | 0.0 | 2.88 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.10 Other | | 0.08221 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 560580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560580 -389.38503 -389.38503 -60.053791 -47.752819 17.975532 -150.38409 -389.38503 0 560600 -389.38517 -389.38517 -48.506485 -40.801453 -78.665106 -26.052895 -389.38517 0 560700 -389.38521 -389.38521 0.10553892 0.52331098 0.26484341 -0.47153761 -389.38521 0 560800 -389.38521 -389.38521 0.19278588 0.2625039 0.2448961 0.070957647 -389.38521 0 560900 -389.38521 -389.38521 0.04472321 0.18547879 -0.0019276034 -0.049381552 -389.38521 0 561000 -389.38521 -389.38521 0.0021378338 0.0025936657 0.00087504165 0.0029447942 -389.38521 0 561100 -389.38521 -389.38521 1.3390961e-09 -2.6798906e-07 -8.7687898e-06 9.0407961e-06 -389.38521 0 561200 -389.38521 -389.38521 -2.0456015e-06 -1.8555638e-06 -2.333472e-06 -1.9477688e-06 -389.38521 0 561300 -389.38521 -389.38521 8.4726915e-08 7.0740772e-08 1.2590001e-07 5.7539957e-08 -389.38521 0 561332 -389.38521 -389.38521 -2.2700216e-08 -2.970947e-08 -2.0820223e-08 -1.7570954e-08 -389.38521 0 Loop time of 0.837678 on 1 procs for 752 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 = -389.385030996 -389.385214109 -389.385214109 Force two-norm initial, final = 0.193083 5.17479e-11 Force max component initial, final = 0.18133 3.58191e-11 Final line search alpha, max atom move = 1 3.58191e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72232 | 0.72232 | 0.72232 | 0.0 | 86.23 Neigh | 0.015644 | 0.015644 | 0.015644 | 0.0 | 1.87 Comm | 0.023661 | 0.023661 | 0.023661 | 0.0 | 2.82 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.10 Other | | 0.07502 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 561332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561332 -389.38035 -389.38035 -23.900807 -24.382844 28.864293 -76.183869 -389.38035 0 561400 -389.3804 -389.3804 -0.29078052 -0.96067374 0.59600028 -0.5076681 -389.3804 0 561500 -389.3804 -389.3804 -0.048755333 -0.061791745 -0.047177568 -0.037296685 -389.3804 0 561600 -389.3804 -389.3804 -8.0874735e-05 -0.00019285411 0.0002336771 -0.0002834472 -389.3804 0 561700 -389.3804 -389.3804 -1.4236667e-06 -5.4610056e-07 5.0642811e-06 -8.7891805e-06 -389.3804 0 561800 -389.3804 -389.3804 -4.3328899e-09 -2.6465782e-09 -1.2385474e-08 2.033382e-09 -389.3804 0 561885 -389.3804 -389.3804 1.5134065e-08 1.0284366e-08 2.3094401e-08 1.2023428e-08 -389.3804 0 Loop time of 0.591805 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380352893 -389.380396629 -389.380396629 Force two-norm initial, final = 0.10432 3.45922e-11 Force max component initial, final = 0.091851 2.78407e-11 Final line search alpha, max atom move = 1 2.78407e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51328 | 0.51328 | 0.51328 | 0.0 | 86.73 Neigh | 0.007472 | 0.007472 | 0.007472 | 0.0 | 1.26 Comm | 0.0168 | 0.0168 | 0.0168 | 0.0 | 2.84 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.10 Other | | 0.05357 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 561885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561885 -389.35688 -389.35688 18.150438 -0.68159951 42.683215 12.449698 -389.35688 0 561900 -389.3571 -389.3571 9.126547 10.792044 5.3760032 11.211594 -389.3571 0 562000 -389.3571 -389.3571 1.0207912 0.62108204 1.3276344 1.1136572 -389.3571 0 562100 -389.3571 -389.3571 0.24534063 0.50110418 0.10406212 0.1308556 -389.3571 0 562200 -389.3571 -389.3571 0.65168225 0.90959428 0.87805353 0.16739893 -389.3571 0 562300 -389.3571 -389.3571 -0.018490292 -0.016294872 -0.018049853 -0.021126152 -389.3571 0 562400 -389.3571 -389.3571 -1.2502577e-05 0.00037471253 -0.00047334017 6.111991e-05 -389.3571 0 562477 -389.3571 -389.3571 2.2233418e-07 -3.2116492e-06 1.6263927e-06 2.252259e-06 -389.3571 0 Loop time of 0.62385 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 = -389.35687569 -389.357101942 -389.357101942 Force two-norm initial, final = 0.0763603 5.44523e-09 Force max component initial, final = 0.0514591 3.87233e-09 Final line search alpha, max atom move = 1 3.87233e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54621 | 0.54621 | 0.54621 | 0.0 | 87.55 Neigh | 0.0036221 | 0.0036221 | 0.0036221 | 0.0 | 0.58 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 2.81 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05576 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 562477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562477 -389.31562 -389.31562 67.424509 32.534779 57.594208 112.14454 -389.31562 0 562500 -389.31637 -389.31637 6.416622 17.374976 -3.5607061 5.4355957 -389.31637 0 562600 -389.31643 -389.31643 -0.27938337 -1.2978654 0.18923028 0.27048498 -389.31643 0 562700 -389.31643 -389.31643 0.0017402125 -0.05680134 0.068930339 -0.0069083617 -389.31643 0 562800 -389.31643 -389.31643 0.00033955447 0.00075914997 -0.00057671589 0.00083622932 -389.31643 0 562900 -389.31643 -389.31643 -2.718e-05 -2.6452502e-05 -2.6683633e-05 -2.8403866e-05 -389.31643 0 563000 -389.31643 -389.31643 -5.263732e-08 -8.7719774e-08 -6.4490177e-08 -5.7020106e-09 -389.31643 0 563055 -389.31643 -389.31643 -3.393347e-09 -1.7581915e-09 -2.3024621e-09 -6.1193876e-09 -389.31643 0 Loop time of 0.632989 on 1 procs for 578 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 = -389.315619081 -389.316433993 -389.316433993 Force two-norm initial, final = 0.182144 1.35906e-11 Force max component initial, final = 0.135208 7.37789e-12 Final line search alpha, max atom move = 1 7.37789e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53471 | 0.53471 | 0.53471 | 0.0 | 84.47 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 3.81 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 2.91 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.05498 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 563055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563055 -389.2601 -389.2601 120.65009 74.924392 71.159338 215.86654 -389.2601 0 563100 -389.26183 -389.26183 -17.365239 -12.498676 -21.668218 -17.928821 -389.26183 0 563200 -389.26193 -389.26193 -2.8444106 -3.9202618 -2.3406756 -2.2722944 -389.26193 0 563300 -389.26194 -389.26194 -0.78307984 -0.87837511 -1.3029782 -0.16788626 -389.26194 0 563400 -389.26194 -389.26194 -1.3893808 -1.6004109 -0.69487416 -1.8728572 -389.26194 0 563500 -389.26194 -389.26194 0.083156275 0.09881571 -0.22539456 0.37604768 -389.26194 0 563600 -389.26194 -389.26194 -0.14486672 -0.086195949 -0.21064726 -0.13775695 -389.26194 0 563700 -389.26194 -389.26194 0.01059485 0.018918853 -0.056147161 0.069012857 -389.26194 0 563792 -389.26194 -389.26194 2.404149e-05 -0.00074412371 0.001594684 -0.00077843585 -389.26194 0 Loop time of 0.826249 on 1 procs for 737 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 = -389.260098264 -389.261941457 -389.261941457 Force two-norm initial, final = 0.315863 2.42547e-06 Force max component initial, final = 0.260299 1.92333e-06 Final line search alpha, max atom move = 1 1.92333e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69871 | 0.69871 | 0.69871 | 0.0 | 84.56 Neigh | 0.02975 | 0.02975 | 0.02975 | 0.0 | 3.60 Comm | 0.023881 | 0.023881 | 0.023881 | 0.0 | 2.89 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.09 Other | | 0.07296 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 563792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563792 -389.19621 -389.19621 173.17307 123.09055 80.934443 315.49423 -389.19621 0 563800 -389.19839 -389.19839 247.51006 288.72408 355.42012 98.385982 -389.19839 0 563900 -389.19945 -389.19945 -1.871971 -5.3778704 0.77845203 -1.0164946 -389.19945 0 564000 -389.19946 -389.19946 -0.61334798 -0.48889148 -1.0652309 -0.28592153 -389.19946 0 564100 -389.19946 -389.19946 -0.39396301 -0.91528042 -0.34145832 0.074849699 -389.19946 0 564200 -389.19946 -389.19946 0.00059251307 -0.085933539 0.064556698 0.023154381 -389.19946 0 564300 -389.19946 -389.19946 -0.0024082749 -0.0027361657 -0.0046220618 0.00013340288 -389.19946 0 564400 -389.19946 -389.19946 0.00013747672 0.00018372907 0.00040995831 -0.00018125722 -389.19946 0 564500 -389.19946 -389.19946 6.3876916e-07 -1.0722528e-05 -1.492178e-05 2.7560615e-05 -389.19946 0 564600 -389.19946 -389.19946 4.2373288e-08 3.641391e-07 -1.9479515e-07 -4.2224079e-08 -389.19946 0 564658 -389.19946 -389.19946 -7.4749254e-10 -2.099434e-09 -2.1573505e-09 2.0143069e-09 -389.19946 0 Loop time of 0.927391 on 1 procs for 866 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 = -389.196213179 -389.199463958 -389.199463958 Force two-norm initial, final = 0.449075 7.95668e-12 Force max component initial, final = 0.380533 2.60307e-12 Final line search alpha, max atom move = 1 2.60307e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78666 | 0.78666 | 0.78666 | 0.0 | 84.83 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 3.50 Comm | 0.02689 | 0.02689 | 0.02689 | 0.0 | 2.90 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.11 Other | | 0.08022 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 564658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564658 -389.13155 -389.13155 220.68501 174.57427 85.100311 402.38045 -389.13155 0 564700 -389.13608 -389.13608 11.909589 11.112609 11.224902 13.391256 -389.13608 0 564800 -389.13639 -389.13639 -6.6870536 -11.443645 -1.6545786 -6.9629374 -389.13639 0 564900 -389.13639 -389.13639 -0.46674198 -0.59555506 -0.86811502 0.06344413 -389.13639 0 565000 -389.13639 -389.13639 -1.1491881 -1.3344698 -0.76559963 -1.347495 -389.13639 0 565100 -389.13639 -389.13639 -0.64316393 -0.20747702 -0.7478902 -0.97412458 -389.13639 0 565200 -389.13639 -389.13639 -0.012700851 0.018699604 -0.092715196 0.035913039 -389.13639 0 565300 -389.13639 -389.13639 -0.017987167 0.0088497401 0.02016824 -0.082979481 -389.13639 0 565400 -389.13639 -389.13639 0.00020607703 -0.0017507918 0.00057610126 0.0017929216 -389.13639 0 565500 -389.13639 -389.13639 0.00088985578 0.0018640484 0.00050302812 0.00030249079 -389.13639 0 565600 -389.13639 -389.13639 -2.9847061e-05 -1.6901177e-05 -3.7554319e-05 -3.5085688e-05 -389.13639 0 565700 -389.13639 -389.13639 -1.0302707e-07 -9.8273575e-07 1.1764615e-07 5.5600838e-07 -389.13639 0 565800 -389.13639 -389.13639 3.3509484e-08 5.6618378e-08 1.6604798e-08 2.7305277e-08 -389.13639 0 565865 -389.13639 -389.13639 -2.8300023e-08 -3.4287003e-08 -2.3620618e-08 -2.6992449e-08 -389.13639 0 Loop time of 1.3304 on 1 procs for 1207 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 = -389.13155054 -389.136392691 -389.136392691 Force two-norm initial, final = 0.568687 6.27137e-11 Force max component initial, final = 0.485521 4.13943e-11 Final line search alpha, max atom move = 1 4.13943e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1411 | 1.1411 | 1.1411 | 0.0 | 85.77 Neigh | 0.03327 | 0.03327 | 0.03327 | 0.0 | 2.50 Comm | 0.037853 | 0.037853 | 0.037853 | 0.0 | 2.85 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.10 Other | | 0.1166 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 565865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565865 -389.10658 -389.10658 169.07264 58.778324 125.16001 323.2796 -389.10658 0 565900 -389.10822 -389.10822 18.338912 45.26303 -3.7449658 13.498671 -389.10822 0 566000 -389.10844 -389.10844 2.8131314 2.164705 4.9765131 1.2981761 -389.10844 0 566100 -389.10844 -389.10844 1.2454974 1.5151572 -0.057421473 2.2787566 -389.10844 0 566200 -389.10844 -389.10844 1.0233531 0.64457407 2.6061565 -0.1806711 -389.10844 0 566300 -389.10844 -389.10844 0.98794669 1.2485121 0.50373797 1.21159 -389.10844 0 566400 -389.10844 -389.10844 0.76505806 1.0652129 0.89105619 0.33890512 -389.10844 0 566500 -389.10844 -389.10844 0.29581899 0.16577811 0.36293033 0.35874853 -389.10844 0 566600 -389.10844 -389.10844 -1.6849238 -3.1558286 -0.26310907 -1.6358336 -389.10844 0 566700 -389.10844 -389.10844 0.0023855017 -0.0041006258 0.048108179 -0.036851048 -389.10844 0 566800 -389.10844 -389.10844 -0.020447982 -0.024075213 -0.020330881 -0.016937851 -389.10844 0 566900 -389.10844 -389.10844 0.0019652063 0.0018938351 0.0026292728 0.001372511 -389.10844 0 567000 -389.10844 -389.10844 1.203596e-07 1.101548e-06 -1.4593297e-06 7.1886053e-07 -389.10844 0 567059 -389.10844 -389.10844 2.0775649e-06 2.5901122e-06 1.9499e-06 1.6926825e-06 -389.10844 0 Loop time of 1.28467 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106579386 -389.108444233 -389.108444233 Force two-norm initial, final = 0.434452 4.42212e-09 Force max component initial, final = 0.390284 3.12857e-09 Final line search alpha, max atom move = 1 3.12857e-09 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 86.30 Neigh | 0.025595 | 0.025595 | 0.025595 | 0.0 | 1.99 Comm | 0.036097 | 0.036097 | 0.036097 | 0.0 | 2.81 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.10 Other | | 0.1128 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 567059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567059 -389.04864 -389.04864 284.23209 250.3224 97.89552 504.47835 -389.04864 0 567100 -389.05516 -389.05516 -31.407517 1.7112072 -56.114333 -39.819426 -389.05516 0 567200 -389.056 -389.056 7.0352508 6.1902522 6.6023694 8.3131308 -389.056 0 567300 -389.05603 -389.05603 -0.42358988 -0.67102514 -0.10097192 -0.49877257 -389.05603 0 567400 -389.05603 -389.05603 -0.69985013 -1.5923683 0.080963605 -0.58814572 -389.05603 0 567500 -389.05603 -389.05603 -0.18302439 -0.22527306 -0.019911141 -0.30388898 -389.05603 0 567600 -389.05603 -389.05603 -0.095611578 -0.073835478 0.096455418 -0.30945468 -389.05603 0 567700 -389.05603 -389.05603 -0.087181135 0.11053067 -0.15153638 -0.2205377 -389.05603 0 567800 -389.05603 -389.05603 -0.0016082553 -0.0046134501 0.001130876 -0.0013421917 -389.05603 0 567900 -389.05603 -389.05603 1.1644132e-05 -2.1848026e-05 1.3222142e-06 5.545821e-05 -389.05603 0 568000 -389.05603 -389.05603 -2.6540164e-07 -9.1228147e-06 -1.1315733e-08 8.3379255e-06 -389.05603 0 568100 -389.05603 -389.05603 -2.705137e-10 1.3023268e-08 -3.9699644e-09 -9.8648447e-09 -389.05603 0 568200 -389.05603 -389.05603 -5.479561e-09 -5.5837448e-09 -4.0828518e-09 -6.7720864e-09 -389.05603 0 568249 -389.05603 -389.05603 7.7633953e-09 -1.2238644e-08 2.554711e-08 9.98172e-09 -389.05603 0 Loop time of 1.32731 on 1 procs for 1190 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 = -389.048639549 -389.056030237 -389.056030237 Force two-norm initial, final = 0.719655 3.69178e-11 Force max component initial, final = 0.609274 3.088e-11 Final line search alpha, max atom move = 1 3.088e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 83.91 Neigh | 0.059181 | 0.059181 | 0.059181 | 0.0 | 4.46 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 2.91 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.10 Other | | 0.1142 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 117 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568249 -389.01109 -389.01109 302.51152 292.41513 86.81358 528.30586 -389.01109 0 568300 -389.01826 -389.01826 6.3096218 11.856588 12.810378 -5.7380999 -389.01826 0 568400 -389.01886 -389.01886 -10.308022 -16.050045 -5.6292557 -9.2447658 -389.01886 0 568500 -389.01888 -389.01888 -0.036756473 -0.18380347 -0.0010075849 0.074541634 -389.01888 0 568600 -389.01888 -389.01888 0.11086038 0.08620064 0.11949692 0.1268836 -389.01888 0 568700 -389.01888 -389.01888 0.1032398 0.10949068 0.12541735 0.074811364 -389.01888 0 568800 -389.01888 -389.01888 0.00054374535 -0.00097761899 -0.00044831669 0.0030571717 -389.01888 0 568836 -389.01888 -389.01888 0.018167903 0.023753359 0.016145729 0.014604622 -389.01888 0 Loop time of 0.690435 on 1 procs for 587 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 = -389.011088013 -389.018878009 -389.018878009 Force two-norm initial, final = 0.762821 3.92621e-05 Force max component initial, final = 0.638524 2.87281e-05 Final line search alpha, max atom move = 1 2.87281e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54418 | 0.54418 | 0.54418 | 0.0 | 78.82 Neigh | 0.067839 | 0.067839 | 0.067839 | 0.0 | 9.83 Comm | 0.021618 | 0.021618 | 0.021618 | 0.0 | 3.13 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.09 Other | | 0.05604 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 141 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568836 -388.99126 -388.99126 296.16394 310.41864 70.073285 507.99991 -388.99126 0 568900 -388.99766 -388.99766 -45.238164 -67.311446 -25.302731 -43.100313 -388.99766 0 569000 -388.99805 -388.99805 -0.28476258 -1.5342297 -1.2035916 1.8835336 -388.99805 0 569100 -388.99805 -388.99805 0.06061477 0.025663039 0.017315057 0.13886622 -388.99805 0 569200 -388.99805 -388.99805 -0.0033436956 0.022159077 -0.10089491 0.068704746 -388.99805 0 569300 -388.99805 -388.99805 -0.0062168019 -0.0063533191 -0.006711649 -0.0055854377 -388.99805 0 569337 -388.99805 -388.99805 0.00019110022 0.00072789393 -0.00021497303 6.0379755e-05 -388.99805 0 Loop time of 0.599146 on 1 procs for 501 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 = -388.991260023 -388.998052483 -388.998052483 Force two-norm initial, final = 0.745594 3.827e-06 Force max component initial, final = 0.614476 8.80972e-07 Final line search alpha, max atom move = 1 8.80972e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49645 | 0.49645 | 0.49645 | 0.0 | 82.86 Neigh | 0.031712 | 0.031712 | 0.031712 | 0.0 | 5.29 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 2.96 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.09 Other | | 0.05256 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 65 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 : 569337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569337 -388.98578 -388.98578 264.17312 297.11162 50.544986 444.86274 -388.98578 0 569400 -388.99041 -388.99041 -37.326847 -84.576284 -21.275984 -6.128272 -388.99041 0 569500 -388.99058 -388.99058 -1.1628816 -1.6617998 -0.25570991 -1.5711351 -388.99058 0 569600 -388.99058 -388.99058 -0.50806006 -0.53149718 -0.1896243 -0.80305869 -388.99058 0 569700 -388.99058 -388.99058 -5.3470244 -2.8153732 -11.529958 -1.6957418 -388.99058 0 569800 -388.99058 -388.99058 -0.035050334 -0.12107758 -0.060476636 0.076403217 -388.99058 0 569900 -388.99058 -388.99058 -0.020645524 -0.0062934555 -0.015398928 -0.040244189 -388.99058 0 570000 -388.99058 -388.99058 0.022097978 0.033402847 0.11891534 -0.08602425 -388.99058 0 570100 -388.99058 -388.99058 0.0021988809 0.0058633313 0.003093498 -0.0023601867 -388.99058 0 570200 -388.99058 -388.99058 -0.00013949947 -0.00012276921 -0.00014516664 -0.00015056256 -388.99058 0 570300 -388.99058 -388.99058 -4.4234575e-08 -1.7924612e-07 -4.541899e-07 5.0073229e-07 -388.99058 0 570400 -388.99058 -388.99058 3.6770211e-07 3.9445616e-07 3.8584228e-07 3.228079e-07 -388.99058 0 570424 -388.99058 -388.99058 1.4178691e-06 8.5755001e-07 2.0108424e-06 1.3852148e-06 -388.99058 0 Loop time of 1.15571 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985776794 -388.990583301 -388.990583301 Force two-norm initial, final = 0.665668 3.13802e-09 Force max component initial, final = 0.538522 2.43634e-09 Final line search alpha, max atom move = 1 2.43634e-09 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97982 | 0.97982 | 0.97982 | 0.0 | 84.78 Neigh | 0.042692 | 0.042692 | 0.042692 | 0.0 | 3.69 Comm | 0.033302 | 0.033302 | 0.033302 | 0.0 | 2.88 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.10 Other | | 0.09858 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 91 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 : 570424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570424 -388.98867 -388.98867 211.08687 253.45656 30.870615 348.93343 -388.98867 0 570500 -388.99132 -388.99132 54.876706 51.354394 56.213701 57.062023 -388.99132 0 570600 -388.99138 -388.99138 -0.8997676 -0.62780796 -0.9833464 -1.0881484 -388.99138 0 570700 -388.99138 -388.99138 -0.23558829 -1.2455048 -0.43611301 0.97485291 -388.99138 0 570800 -388.99138 -388.99138 -0.057648298 -0.085211599 -0.032179098 -0.055554198 -388.99138 0 570900 -388.99138 -388.99138 0.046211453 0.041930352 0.040495422 0.056208585 -388.99138 0 571000 -388.99138 -388.99138 0.00069513416 0.00045084408 0.00049459507 0.0011399633 -388.99138 0 571100 -388.99138 -388.99138 1.3900125e-05 -7.5231969e-06 3.8336987e-06 4.5389875e-05 -388.99138 0 571109 -388.99138 -388.99138 -9.566942e-05 -0.00021671265 -3.2520545e-05 -3.7775065e-05 -388.99138 0 Loop time of 0.776412 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 = -388.988674779 -388.991384056 -388.991384056 Force two-norm initial, final = 0.534071 3.0431e-07 Force max component initial, final = 0.422674 2.62589e-07 Final line search alpha, max atom move = 1 2.62589e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63297 | 0.63297 | 0.63297 | 0.0 | 81.52 Neigh | 0.054365 | 0.054365 | 0.054365 | 0.0 | 7.00 Comm | 0.023659 | 0.023659 | 0.023659 | 0.0 | 3.05 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.11 Other | | 0.06437 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 106 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 : 571109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571109 -388.99432 -388.99432 146.02588 188.10204 12.766435 237.20915 -388.99432 0 571200 -388.99544 -388.99544 -11.266828 -2.9098104 -4.4807786 -26.409896 -388.99544 0 571300 -388.99547 -388.99547 1.0816515 1.3197727 1.5292855 0.39589636 -388.99547 0 571400 -388.99547 -388.99547 0.58213262 0.35999637 0.6947539 0.69164759 -388.99547 0 571500 -388.99547 -388.99547 -0.012464359 0.041222707 0.076066287 -0.15468207 -388.99547 0 571600 -388.99547 -388.99547 -0.28412162 -0.33944013 -0.31837807 -0.19454667 -388.99547 0 571700 -388.99547 -388.99547 0.011328031 -0.1009962 0.14421026 -0.0092299706 -388.99547 0 571800 -388.99547 -388.99547 -0.043771377 -0.047806147 -0.033340298 -0.050167687 -388.99547 0 571900 -388.99547 -388.99547 0.00045183156 -0.010382802 0.0059400413 0.0057982549 -388.99547 0 572000 -388.99547 -388.99547 5.3444343e-05 4.4520332e-05 2.2803823e-05 9.3008873e-05 -388.99547 0 572072 -388.99547 -388.99547 5.4212049e-07 5.2244524e-07 5.9081586e-07 5.1310036e-07 -388.99547 0 Loop time of 1.04999 on 1 procs for 963 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 = -388.994320831 -388.995471799 -388.995471799 Force two-norm initial, final = 0.373335 1.14717e-09 Force max component initial, final = 0.287479 7.16352e-10 Final line search alpha, max atom move = 1 7.16352e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89611 | 0.89611 | 0.89611 | 0.0 | 85.34 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 2.92 Comm | 0.029989 | 0.029989 | 0.029989 | 0.0 | 2.86 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.10 Other | | 0.09205 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 572072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572072 -388.999 -388.999 76.317128 110.23597 -3.4488817 122.16429 -388.999 0 572100 -388.99923 -388.99923 -15.167639 -7.4736487 -11.199115 -26.830154 -388.99923 0 572200 -388.99927 -388.99927 -2.1094898 -0.39823366 -0.906742 -5.0234937 -388.99927 0 572300 -388.99927 -388.99927 -0.85549445 -1.4395268 -1.0227085 -0.10424808 -388.99927 0 572400 -388.99927 -388.99927 -0.33767104 -0.59953711 -0.55346721 0.13999121 -388.99927 0 572500 -388.99927 -388.99927 0.015809651 0.014335559 0.01289182 0.020201573 -388.99927 0 572600 -388.99927 -388.99927 0.0020518364 0.0027568979 0.0026132518 0.00078535944 -388.99927 0 572700 -388.99927 -388.99927 7.6830142e-05 -0.00017582337 -0.00023984968 0.00064616347 -388.99927 0 572800 -388.99927 -388.99927 -2.4779173e-05 -1.9602977e-05 -4.1620218e-05 -1.3114325e-05 -388.99927 0 572896 -388.99927 -388.99927 1.1511995e-10 3.0122951e-09 1.3933385e-09 -4.0602738e-09 -388.99927 0 Loop time of 0.913488 on 1 procs for 824 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 = -388.99899758 -388.999269843 -388.999269843 Force two-norm initial, final = 0.202032 1.46243e-11 Force max component initial, final = 0.1481 4.92232e-12 Final line search alpha, max atom move = 1 4.92232e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78128 | 0.78128 | 0.78128 | 0.0 | 85.53 Neigh | 0.024681 | 0.024681 | 0.024681 | 0.0 | 2.70 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 2.87 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.10 Other | | 0.08024 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 572896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572896 -389.00088 -389.00088 5.0710959 26.159537 -18.069815 7.1235661 -389.00088 0 572900 -389.00088 -389.00088 -0.91571484 3.7643875 -8.0858032 1.5742712 -389.00088 0 573000 -389.00089 -389.00089 -0.0022022239 -5.7695211e-05 -0.0010589506 -0.0054900259 -389.00089 0 573100 -389.00089 -389.00089 -7.6660464e-06 -7.5859826e-06 -4.158064e-06 -1.1254093e-05 -389.00089 0 573200 -389.00089 -389.00089 -6.8215961e-08 1.6851483e-07 6.905465e-07 -1.0637092e-06 -389.00089 0 573300 -389.00089 -389.00089 -1.5611933e-07 -1.0304447e-08 -3.7008332e-07 -8.7970222e-08 -389.00089 0 573400 -389.00089 -389.00089 -6.0187708e-09 -4.527221e-09 -8.9803175e-09 -4.5487738e-09 -389.00089 0 573434 -389.00089 -389.00089 2.2116388e-09 5.230793e-09 -5.9379661e-10 1.99792e-09 -389.00089 0 Loop time of 0.582173 on 1 procs for 538 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 = -389.000883325 -389.000885007 -389.000885007 Force two-norm initial, final = 0.0396119 8.61333e-12 Force max component initial, final = 0.0317183 6.3421e-12 Final line search alpha, max atom move = 1 6.3421e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51339 | 0.51339 | 0.51339 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015591 | 0.015591 | 0.015591 | 0.0 | 2.68 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.0525 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 573434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573434 -388.99983 -388.99983 -64.66459 -58.115256 -31.934912 -103.9436 -388.99983 0 573500 -389.00009 -389.00009 -15.659498 -19.311609 -15.217162 -12.449724 -389.00009 0 573600 -389.0001 -389.0001 -0.5897914 -1.1444205 0.03228902 -0.65724276 -389.0001 0 573700 -389.0001 -389.0001 -0.63899238 -0.5486702 -0.99011326 -0.37819367 -389.0001 0 573800 -389.0001 -389.0001 0.043335864 0.040053013 0.040751832 0.049202745 -389.0001 0 573900 -389.0001 -389.0001 0.00043558201 -0.001034127 -0.0014282692 0.0037691423 -389.0001 0 574000 -389.0001 -389.0001 -1.173631e-06 -2.14373e-07 -2.2188477e-06 -1.0876721e-06 -389.0001 0 574052 -389.0001 -389.0001 9.360965e-07 1.1899338e-06 7.4435806e-07 8.7399762e-07 -389.0001 0 Loop time of 0.699164 on 1 procs for 618 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 = -388.999826911 -389.000102667 -389.000102667 Force two-norm initial, final = 0.153596 2.1256e-09 Force max component initial, final = 0.126032 1.44262e-09 Final line search alpha, max atom move = 1 1.44262e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59355 | 0.59355 | 0.59355 | 0.0 | 84.89 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 3.46 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.84 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06078 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 46 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 : 574052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574052 -388.99732 -388.99732 -131.44645 -137.67748 -45.49168 -211.17019 -388.99732 0 574100 -388.99834 -388.99834 -0.33978841 0.71323137 -1.6763263 -0.056270255 -388.99834 0 574200 -388.99841 -388.99841 1.1912851 1.8326472 2.0184142 -0.2772061 -388.99841 0 574300 -388.99841 -388.99841 0.77774519 0.57249872 1.4475414 0.31319544 -388.99841 0 574400 -388.99841 -388.99841 0.69947037 0.56947501 1.2192869 0.30964921 -388.99841 0 574450 -388.99841 -388.99841 -0.007001739 -0.0060681499 -0.0037757186 -0.011161348 -388.99841 0 Loop time of 0.463462 on 1 procs for 398 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 = -388.997322029 -388.998407776 -388.998407776 Force two-norm initial, final = 0.317851 2.92084e-05 Force max component initial, final = 0.256008 1.35311e-05 Final line search alpha, max atom move = 1 1.35311e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39139 | 0.39139 | 0.39139 | 0.0 | 84.45 Neigh | 0.017506 | 0.017506 | 0.017506 | 0.0 | 3.78 Comm | 0.013154 | 0.013154 | 0.013154 | 0.0 | 2.84 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.04089 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 35 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 : 574450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574450 -388.99652 -388.99652 -194.48355 -208.20172 -59.301983 -315.94696 -388.99652 0 574500 -388.99883 -388.99883 -154.3302 -83.920086 -180.40082 -198.66969 -388.99883 0 574600 -388.99899 -388.99899 0.0049383101 0.08676048 -0.20891604 0.13697049 -388.99899 0 574700 -388.999 -388.999 1.2302808 1.9348862 -0.23499873 1.9909551 -388.999 0 574800 -388.999 -388.999 0.24240076 -0.26433982 0.42434539 0.56719672 -388.999 0 574900 -388.999 -388.999 0.0043138819 0.0014028744 0.028751429 -0.017212658 -388.999 0 574959 -388.999 -388.999 0.030179149 0.019641162 0.033220011 0.037676275 -388.999 0 Loop time of 0.589505 on 1 procs for 509 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 = -388.996518785 -388.998996595 -388.998996595 Force two-norm initial, final = 0.474918 6.53964e-05 Force max component initial, final = 0.382919 4.5662e-05 Final line search alpha, max atom move = 1 4.5662e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48894 | 0.48894 | 0.48894 | 0.0 | 82.94 Neigh | 0.031869 | 0.031869 | 0.031869 | 0.0 | 5.41 Comm | 0.017626 | 0.017626 | 0.017626 | 0.0 | 2.99 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.10 Other | | 0.05036 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 574959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574959 -389.00213 -389.00213 -252.71935 -265.81449 -74.369802 -417.97376 -389.00213 0 575000 -389.00602 -389.00602 -0.63803329 5.5487322 -11.095498 3.6326659 -389.00602 0 575100 -389.00657 -389.00657 1.2844137 0.46312573 2.2275452 1.1625703 -389.00657 0 575200 -389.00659 -389.00659 -1.5211261 -2.3544323 -1.168256 -1.04069 -389.00659 0 575300 -389.00659 -389.00659 -0.45707192 -0.98449339 -0.48841196 0.10168961 -389.00659 0 575400 -389.00659 -389.00659 -0.06261236 -0.017770201 -0.032415436 -0.13765144 -389.00659 0 575500 -389.00659 -389.00659 0.060822066 0.05637352 0.068864971 0.057227708 -389.00659 0 575554 -389.00659 -389.00659 0.0019091284 0.0019828667 0.0076541344 -0.0039096159 -389.00659 0 Loop time of 0.682168 on 1 procs for 595 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 = -389.002134089 -389.006591285 -389.006591285 Force two-norm initial, final = 0.621234 2.93676e-05 Force max component initial, final = 0.506344 9.26536e-06 Final line search alpha, max atom move = 1 9.26536e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55711 | 0.55711 | 0.55711 | 0.0 | 81.67 Neigh | 0.047317 | 0.047317 | 0.047317 | 0.0 | 6.94 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 2.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.09 Other | | 0.05664 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 96 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 : 575554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575554 -389.01993 -389.01993 -302.95297 -304.87602 -91.025612 -512.9573 -389.01993 0 575600 -389.02606 -389.02606 -20.219245 -24.175929 -16.071182 -20.410623 -389.02606 0 575700 -389.02668 -389.02668 4.2679921 4.5853232 3.9662582 4.252395 -389.02668 0 575800 -389.02669 -389.02669 -1.215789 -1.2762106 -2.1570649 -0.21409147 -389.02669 0 575900 -389.02669 -389.02669 -0.34402865 -0.15896063 -0.41837395 -0.45475137 -389.02669 0 576000 -389.02669 -389.02669 -4.8578655e-05 -0.000336663 0.00014747903 4.3448004e-05 -389.02669 0 576021 -389.02669 -389.02669 1.2164114e-05 6.202867e-05 0.0002205 -0.00024603633 -389.02669 0 Loop time of 0.54403 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 = -389.019929485 -389.026687906 -389.026687906 Force two-norm initial, final = 0.749069 5.04233e-07 Force max component initial, final = 0.621026 2.97872e-07 Final line search alpha, max atom move = 1 2.97872e-07 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43563 | 0.43563 | 0.43563 | 0.0 | 80.07 Neigh | 0.046584 | 0.046584 | 0.046584 | 0.0 | 8.56 Comm | 0.016801 | 0.016801 | 0.016801 | 0.0 | 3.09 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.0444 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 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 : 576021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576021 -389.05513 -389.05513 -337.68069 -317.91703 -106.81891 -588.30612 -389.05513 0 576100 -389.06348 -389.06348 -13.905556 -12.825854 -15.185491 -13.705325 -389.06348 0 576200 -389.06373 -389.06373 0.45612354 -1.3839476 1.7863356 0.96598263 -389.06373 0 576300 -389.06373 -389.06373 -0.88966753 -1.0163209 -0.81973856 -0.83294311 -389.06373 0 576400 -389.06373 -389.06373 0.0053983831 -0.0015763696 0.030548194 -0.012776675 -389.06373 0 576500 -389.06373 -389.06373 0.0024383626 0.0050329744 0.00092426774 0.0013578458 -389.06373 0 576600 -389.06373 -389.06373 0.0015088024 0.0023878734 0.00095256814 0.0011859658 -389.06373 0 576677 -389.06373 -389.06373 -0.00016444542 -5.4832755e-06 -0.0004507624 -3.7090572e-05 -389.06373 0 Loop time of 0.787001 on 1 procs for 656 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 = -389.055126781 -389.06373345 -389.06373345 Force two-norm initial, final = 0.84103 7.07469e-07 Force max component initial, final = 0.711705 5.4476e-07 Final line search alpha, max atom move = 1 5.4476e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63501 | 0.63501 | 0.63501 | 0.0 | 80.69 Neigh | 0.0613 | 0.0613 | 0.0613 | 0.0 | 7.79 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 3.06 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.09 Other | | 0.06577 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 113 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576677 -389.10951 -389.10951 -348.76477 -300.95007 -117.34307 -628.00116 -389.10951 0 576700 -389.11671 -389.11671 -128.77439 -306.14756 -95.004468 14.828872 -389.11671 0 576800 -389.11849 -389.11849 -12.424289 -35.013725 -2.0224798 -0.23666235 -389.11849 0 576900 -389.11862 -389.11862 0.51769005 1.3503602 1.3639449 -1.161235 -389.11862 0 577000 -389.11862 -389.11862 -0.39708489 -0.19736194 -0.41157013 -0.5823226 -389.11862 0 577100 -389.11862 -389.11862 -0.02141222 -0.034543828 -0.13858916 0.10889633 -389.11862 0 577200 -389.11862 -389.11862 0.00045037914 0.00077716358 0.00031806656 0.00025590729 -389.11862 0 577300 -389.11862 -389.11862 -1.3135651e-05 -2.7715579e-05 1.6929571e-05 -2.8620944e-05 -389.11862 0 577400 -389.11862 -389.11862 -5.8833242e-07 -3.3549863e-07 -9.7276138e-07 -4.5673724e-07 -389.11862 0 577500 -389.11862 -389.11862 -4.1067776e-09 -4.7301379e-09 -2.8311328e-09 -4.7590621e-09 -389.11862 0 577506 -389.11862 -389.11862 -1.8853711e-08 -5.313041e-09 -2.624287e-08 -2.5005221e-08 -389.11862 0 Loop time of 0.870705 on 1 procs for 829 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 = -389.10950631 -389.118618352 -389.118618352 Force two-norm initial, final = 0.877849 4.52041e-11 Force max component initial, final = 0.75908 3.16895e-11 Final line search alpha, max atom move = 1 3.16895e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72626 | 0.72626 | 0.72626 | 0.0 | 83.41 Neigh | 0.047714 | 0.047714 | 0.047714 | 0.0 | 5.48 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 2.93 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.09 Other | | 0.0702 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 103 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 : 577506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577506 -389.17938 -389.17938 -334.87594 -259.25599 -119.92916 -625.44268 -389.17938 0 577600 -389.18741 -389.18741 -72.712052 -104.34167 -56.721862 -57.072623 -389.18741 0 577700 -389.18752 -389.18752 0.82990934 0.62236469 0.84567679 1.0216865 -389.18752 0 577800 -389.18752 -389.18752 0.98927152 1.51782 0.68399963 0.76599491 -389.18752 0 577900 -389.18752 -389.18752 0.0011150564 -0.0043244882 0.011821582 -0.0041519242 -389.18752 0 578000 -389.18752 -389.18752 0.00011230973 -0.00024823631 0.00016491476 0.00042025073 -389.18752 0 578031 -389.18752 -389.18752 -0.00017124785 -0.00014101989 -0.00040052998 2.7806339e-05 -389.18752 0 Loop time of 0.615162 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 = -389.179378802 -389.187524105 -389.187524105 Force two-norm initial, final = 0.855195 5.17923e-07 Force max component initial, final = 0.755352 4.83315e-07 Final line search alpha, max atom move = 1 4.83315e-07 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50138 | 0.50138 | 0.50138 | 0.0 | 81.50 Neigh | 0.0438 | 0.0438 | 0.0438 | 0.0 | 7.12 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 3.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.05068 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 578031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578031 -389.25671 -389.25671 -300.33912 -203.73924 -113.49216 -583.78595 -389.25671 0 578100 -389.26264 -389.26264 -9.2316484 -2.5771643 1.0958368 -26.213618 -389.26264 0 578200 -389.26301 -389.26301 0.55476255 4.6364287 -5.3719269 2.3997859 -389.26301 0 578300 -389.26301 -389.26301 -0.38583201 -0.65802522 -0.59880079 0.099329977 -389.26301 0 578400 -389.26301 -389.26301 0.079979301 0.14957197 0.13891906 -0.048553127 -389.26301 0 578500 -389.26301 -389.26301 0.042116259 0.067354818 0.026152068 0.03284189 -389.26301 0 578600 -389.26301 -389.26301 0.15286093 0.20228676 0.13144037 0.12485566 -389.26301 0 578700 -389.26301 -389.26301 0.011971313 0.010811349 0.012805586 0.012297003 -389.26301 0 578768 -389.26301 -389.26301 -0.010217573 -0.0072947053 -0.0090607737 -0.01429724 -389.26301 0 Loop time of 0.831798 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256714437 -389.263011346 -389.263011346 Force two-norm initial, final = 0.781761 2.2268e-05 Force max component initial, final = 0.704516 1.72567e-05 Final line search alpha, max atom move = 1 1.72567e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68282 | 0.68282 | 0.68282 | 0.0 | 82.09 Neigh | 0.055273 | 0.055273 | 0.055273 | 0.0 | 6.64 Comm | 0.024614 | 0.024614 | 0.024614 | 0.0 | 2.96 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.09 Other | | 0.06815 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 114 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 : 578768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578768 -389.33201 -389.33201 -253.36518 -147.99488 -99.143573 -512.9571 -389.33201 0 578800 -389.33588 -389.33588 5.4189106 -0.24370001 -2.7593833 19.259815 -389.33588 0 578900 -389.33628 -389.33628 -1.3801845 -1.0559205 -0.33600941 -2.7486238 -389.33628 0 579000 -389.33629 -389.33629 -0.95576666 -0.61638608 -0.8051956 -1.4457183 -389.33629 0 579100 -389.33629 -389.33629 -0.17953123 -0.13413226 -0.098965487 -0.30549596 -389.33629 0 579200 -389.33629 -389.33629 0.011862246 0.24114199 0.036742935 -0.24229819 -389.33629 0 579293 -389.33629 -389.33629 -0.0002608261 -0.0054799675 -0.0093029202 0.014000409 -389.33629 0 Loop time of 0.612524 on 1 procs for 525 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 = -389.332008659 -389.336287881 -389.336287881 Force two-norm initial, final = 0.674349 2.18418e-05 Force max component initial, final = 0.618658 1.68883e-05 Final line search alpha, max atom move = 1 1.68883e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50781 | 0.50781 | 0.50781 | 0.0 | 82.90 Neigh | 0.034945 | 0.034945 | 0.034945 | 0.0 | 5.71 Comm | 0.017703 | 0.017703 | 0.017703 | 0.0 | 2.89 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.09 Other | | 0.05141 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 579293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579293 -389.39671 -389.39671 -202.22887 -103.20899 -79.28657 -424.19103 -389.39671 0 579300 -389.39817 -389.39817 -9.2404856 1.3028372 5.6775838 -34.701878 -389.39817 0 579400 -389.39926 -389.39926 -1.9998872 -4.9241742 3.6970469 -4.7725343 -389.39926 0 579500 -389.39926 -389.39926 -0.16321565 0.6999753 -0.5501805 -0.63944176 -389.39926 0 579600 -389.39926 -389.39926 1.2852385 1.7927727 1.0503055 1.0126374 -389.39926 0 579700 -389.39926 -389.39926 6.1443632e-05 -0.0063679626 -0.022831059 0.029383353 -389.39926 0 579800 -389.39926 -389.39926 0.0026372389 -0.0065333262 0.037620894 -0.023175851 -389.39926 0 579900 -389.39926 -389.39926 0.005645303 0.017260276 -0.036829314 0.036504947 -389.39926 0 580000 -389.39926 -389.39926 -4.0079207e-05 -0.00041715146 0.00083389999 -0.00053698615 -389.39926 0 580100 -389.39926 -389.39926 7.8243964e-07 -0.00055837317 0.00068773093 -0.00012701045 -389.39926 0 580200 -389.39926 -389.39926 1.8807703e-07 1.4975738e-07 -8.4324158e-07 1.2577153e-06 -389.39926 0 580300 -389.39926 -389.39926 3.0269125e-09 5.135205e-09 5.6851127e-09 -1.7395801e-09 -389.39926 0 580362 -389.39926 -389.39926 4.7677899e-09 4.130055e-09 6.3224118e-09 3.8509028e-09 -389.39926 0 Loop time of 1.20711 on 1 procs for 1069 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 = -389.396714732 -389.39926109 -389.39926109 Force two-norm initial, final = 0.549355 1.04836e-11 Force max component initial, final = 0.511356 7.61858e-12 Final line search alpha, max atom move = 1 7.61858e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 85.34 Neigh | 0.035945 | 0.035945 | 0.035945 | 0.0 | 2.98 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 2.84 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.11 Other | | 0.1053 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 580362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580362 -389.44455 -389.44455 -151.83049 -73.952442 -56.63807 -324.90095 -389.44455 0 580400 -389.44569 -389.44569 -14.949419 -16.567568 -12.065594 -16.215095 -389.44569 0 580500 -389.44581 -389.44581 0.16267672 0.3331851 0.17632324 -0.021478184 -389.44581 0 580600 -389.44581 -389.44581 0.016656621 0.0006430772 0.0087000573 0.040626729 -389.44581 0 580700 -389.44581 -389.44581 0.0024182775 0.021717917 -0.017224725 0.0027616408 -389.44581 0 580800 -389.44581 -389.44581 0.00030878821 -0.0019098203 0.00052944139 0.0023067436 -389.44581 0 580900 -389.44581 -389.44581 -4.1279319e-08 5.3056798e-07 6.2995249e-07 -1.2843584e-06 -389.44581 0 581000 -389.44581 -389.44581 2.3980673e-07 -1.2420192e-07 4.7050358e-07 3.7311853e-07 -389.44581 0 581100 -389.44581 -389.44581 -2.291778e-09 -2.0850704e-09 -7.1625808e-09 2.3723173e-09 -389.44581 0 581125 -389.44581 -389.44581 5.8874511e-10 1.8270289e-09 -2.1182111e-09 2.0574175e-09 -389.44581 0 Loop time of 0.881324 on 1 procs for 763 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 = -389.444545171 -389.445808577 -389.445808577 Force two-norm initial, final = 0.416322 6.91567e-12 Force max component initial, final = 0.391524 2.55182e-12 Final line search alpha, max atom move = 1 2.55182e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73944 | 0.73944 | 0.73944 | 0.0 | 83.90 Neigh | 0.038741 | 0.038741 | 0.038741 | 0.0 | 4.40 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 2.89 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.10 Other | | 0.07667 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 75 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 : 581125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581125 -389.47174 -389.47174 -100.9078 -52.637303 -33.68427 -216.40184 -389.47174 0 581200 -389.47214 -389.47214 -7.0006153 -6.8471341 -13.71831 -0.43640158 -389.47214 0 581300 -389.47216 -389.47216 -2.4077009 0.067861989 -4.8964371 -2.3945276 -389.47216 0 581400 -389.47217 -389.47217 -2.6013807 -0.99025226 -1.8144583 -4.9994316 -389.47217 0 581500 -389.47218 -389.47218 -0.61536387 -1.0835026 0.61824502 -1.3808341 -389.47218 0 581600 -389.47218 -389.47218 -0.45978438 -0.063964377 -0.9084291 -0.40695965 -389.47218 0 581700 -389.47218 -389.47218 -0.23346303 -0.013098965 -0.39653925 -0.29075087 -389.47218 0 581800 -389.47218 -389.47218 -0.4533749 -0.43427147 -0.49142538 -0.43442786 -389.47218 0 581900 -389.47218 -389.47218 0.0084604647 -0.034424926 0.14142477 -0.081618446 -389.47218 0 581964 -389.47218 -389.47218 -0.0020231407 -0.0017803666 -0.0019479943 -0.0023410612 -389.47218 0 Loop time of 0.951361 on 1 procs for 839 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 = -389.471736209 -389.472178616 -389.472178616 Force two-norm initial, final = 0.275328 5.36206e-06 Force max component initial, final = 0.260711 2.82067e-06 Final line search alpha, max atom move = 1 2.82067e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79916 | 0.79916 | 0.79916 | 0.0 | 84.00 Neigh | 0.043283 | 0.043283 | 0.043283 | 0.0 | 4.55 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 2.88 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.09 Other | | 0.08047 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 86 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 : 581964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581964 -389.47701 -389.47701 -50.007071 -31.662225 -13.013034 -105.34595 -389.47701 0 582000 -389.47706 -389.47706 -22.576128 -32.300754 -19.966419 -15.461211 -389.47706 0 582100 -389.47707 -389.47707 -1.6472345 -1.2747383 -2.7196452 -0.94732013 -389.47707 0 582200 -389.47707 -389.47707 -0.41340124 -0.25702903 -0.67625736 -0.30691734 -389.47707 0 582300 -389.47707 -389.47707 -0.16588289 -0.018390702 -0.20890631 -0.27035166 -389.47707 0 582400 -389.47707 -389.47707 -0.00059450684 -0.0051700328 0.0052937034 -0.0019071911 -389.47707 0 582500 -389.47707 -389.47707 -0.00014362668 -0.0010598311 0.00013614901 0.00049280202 -389.47707 0 582577 -389.47707 -389.47707 -2.2828015e-05 -1.9385861e-05 -2.5477208e-05 -2.3620975e-05 -389.47707 0 Loop time of 0.693512 on 1 procs for 613 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 = -389.477005915 -389.477070409 -389.477070409 Force two-norm initial, final = 0.133995 4.86054e-08 Force max component initial, final = 0.126896 3.06857e-08 Final line search alpha, max atom move = 1 3.06857e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59715 | 0.59715 | 0.59715 | 0.0 | 86.11 Neigh | 0.015493 | 0.015493 | 0.015493 | 0.0 | 2.23 Comm | 0.019397 | 0.019397 | 0.019397 | 0.0 | 2.80 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.10 Other | | 0.06065 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 582577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582577 -389.46159 -389.46159 1.1756334 -5.2931398 4.0425602 4.7774796 -389.46159 0 582600 -389.46165 -389.46165 0.40891008 3.449572 -2.0388106 -0.18403113 -389.46165 0 582700 -389.46165 -389.46165 0.014147515 0.0081092057 0.012665774 0.021667566 -389.46165 0 582795 -389.46165 -389.46165 5.1884402e-05 3.5305874e-05 4.3664913e-05 7.6682419e-05 -389.46165 0 Loop time of 0.22517 on 1 procs for 218 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461586757 -389.461651161 -389.461651161 Force two-norm initial, final = 0.0324975 4.81343e-07 Force max component initial, final = 0.0104233 1.2023e-07 Final line search alpha, max atom move = 1 1.2023e-07 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19596 | 0.19596 | 0.19596 | 0.0 | 87.03 Neigh | 0.0035872 | 0.0035872 | 0.0035872 | 0.0 | 1.59 Comm | 0.0062108 | 0.0062108 | 0.0062108 | 0.0 | 2.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.14 Other | | 0.01905 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 582795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582795 -389.42875 -389.42875 52.243064 29.44972 17.150089 110.12938 -389.42875 0 582800 -389.429 -389.429 -49.494734 -58.162516 -65.145193 -25.176493 -389.429 0 582900 -389.42911 -389.42911 -1.8081964 -1.1194414 -3.0564342 -1.2487135 -389.42911 0 583000 -389.42911 -389.42911 -0.94171647 -1.8702204 -0.16577438 -0.78915468 -389.42911 0 583100 -389.42911 -389.42911 -1.0260075 -0.25277529 -1.8403529 -0.9848942 -389.42911 0 583200 -389.42911 -389.42911 -0.076615088 0.033281073 -0.097922967 -0.16520337 -389.42911 0 583300 -389.42911 -389.42911 -0.0010140724 -0.0015885388 0.0020064725 -0.003460151 -389.42911 0 583400 -389.42911 -389.42911 -4.9809433e-05 0.00022330734 -4.6209615e-05 -0.00032652603 -389.42911 0 583500 -389.42911 -389.42911 -1.7869517e-07 2.2257836e-07 -8.705955e-08 -6.7160431e-07 -389.42911 0 583600 -389.42911 -389.42911 1.2086204e-07 1.0401439e-07 1.1855969e-07 1.4001205e-07 -389.42911 0 583700 -389.42911 -389.42911 -1.4359718e-09 -7.8061387e-10 -2.0290582e-09 -1.4982433e-09 -389.42911 0 583748 -389.42911 -389.42911 -7.9569044e-10 -2.2517929e-10 -1.7954529e-09 -3.664391e-10 -389.42911 0 Loop time of 1.06617 on 1 procs for 953 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 = -389.42874577 -389.429109774 -389.429109774 Force two-norm initial, final = 0.151728 2.57648e-12 Force max component initial, final = 0.132649 2.16285e-12 Final line search alpha, max atom move = 1 2.16285e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91217 | 0.91217 | 0.91217 | 0.0 | 85.56 Neigh | 0.029829 | 0.029829 | 0.029829 | 0.0 | 2.80 Comm | 0.030098 | 0.030098 | 0.030098 | 0.0 | 2.82 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.10 Other | | 0.09276 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 583748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583748 -389.38329 -389.38329 98.913356 67.204525 25.729488 203.80606 -389.38329 0 583800 -389.38411 -389.38411 -4.6232655 -5.6515695 -1.6227308 -6.5954961 -389.38411 0 583900 -389.38414 -389.38414 1.332864 2.9019644 4.7445891 -3.6479616 -389.38414 0 584000 -389.38415 -389.38415 2.3180989 2.0367918 3.3025824 1.6149226 -389.38415 0 584100 -389.38415 -389.38415 0.016872593 1.630201 0.87569047 -2.4552737 -389.38415 0 584200 -389.38415 -389.38415 -0.052606234 -0.11014102 0.0026438656 -0.050321551 -389.38415 0 584300 -389.38415 -389.38415 -0.039293533 -0.018080468 -0.05720861 -0.042591521 -389.38415 0 584400 -389.38415 -389.38415 -0.0072605665 0.0027827823 -0.022711182 -0.0018532996 -389.38415 0 584500 -389.38415 -389.38415 -2.086262e-06 -0.0010788461 0.0010791028 -6.5155054e-06 -389.38415 0 584600 -389.38415 -389.38415 -1.1157359e-07 -1.2455837e-07 -1.0710703e-07 -1.0305537e-07 -389.38415 0 584700 -389.38415 -389.38415 1.7699016e-09 1.5528608e-08 -8.4274234e-09 -1.79148e-09 -389.38415 0 584757 -389.38415 -389.38415 -1.0623994e-09 -4.5892268e-09 -8.0424377e-10 2.2062724e-09 -389.38415 0 Loop time of 1.11813 on 1 procs for 1009 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383290059 -389.384149098 -389.384149098 Force two-norm initial, final = 0.27412 7.35596e-12 Force max component initial, final = 0.245504 5.52913e-12 Final line search alpha, max atom move = 1 5.52913e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95846 | 0.95846 | 0.95846 | 0.0 | 85.72 Neigh | 0.029065 | 0.029065 | 0.029065 | 0.0 | 2.60 Comm | 0.031678 | 0.031678 | 0.031678 | 0.0 | 2.83 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.10 Other | | 0.09758 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 584757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584757 -389.33097 -389.33097 138.47242 103.7646 30.160186 281.49247 -389.33097 0 584800 -389.33229 -389.33229 -60.848907 -53.320067 -78.406404 -50.820249 -389.33229 0 584900 -389.33239 -389.33239 -0.18141491 -0.50521514 -0.51537022 0.47634062 -389.33239 0 585000 -389.3324 -389.3324 0.70026886 0.24130707 -0.39928787 2.2587874 -389.3324 0 585100 -389.3324 -389.3324 0.30343097 0.28051034 0.05517925 0.57460331 -389.3324 0 585200 -389.3324 -389.3324 0.00072903532 0.0015160241 0.0013412036 -0.0006701217 -389.3324 0 585300 -389.3324 -389.3324 -2.1095192e-05 -2.0998445e-05 -1.9540417e-05 -2.2746716e-05 -389.3324 0 585400 -389.3324 -389.3324 4.9890053e-07 1.6556595e-06 -6.0767161e-07 4.4871366e-07 -389.3324 0 585500 -389.3324 -389.3324 5.981586e-09 -6.1579758e-09 -1.5374524e-08 3.9477258e-08 -389.3324 0 585600 -389.3324 -389.3324 4.8307748e-10 -7.2638045e-09 -9.5773813e-09 1.8290418e-08 -389.3324 0 585696 -389.3324 -389.3324 -1.620206e-09 7.7265527e-10 -2.2708876e-09 -3.3623857e-09 -389.3324 0 Loop time of 1.05105 on 1 procs for 939 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 = -389.330971398 -389.332396139 -389.332396139 Force two-norm initial, final = 0.37758 6.55181e-12 Force max component initial, final = 0.339143 4.0506e-12 Final line search alpha, max atom move = 1 4.0506e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88542 | 0.88542 | 0.88542 | 0.0 | 84.24 Neigh | 0.044381 | 0.044381 | 0.044381 | 0.0 | 4.22 Comm | 0.030207 | 0.030207 | 0.030207 | 0.0 | 2.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.10 Other | | 0.08981 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 89 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 : 585696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585696 -389.27776 -389.27776 168.69326 135.36468 31.299383 339.41571 -389.27776 0 585700 -389.2781 -389.2781 -62.481165 -161.96793 -286.56197 261.0864 -389.2781 0 585800 -389.27968 -389.27968 -0.0047028394 -1.8729746 5.5205159 -3.6616498 -389.27968 0 585900 -389.27969 -389.27969 -0.26278325 -0.30844175 -0.22983323 -0.25007476 -389.27969 0 586000 -389.27969 -389.27969 -4.5667545e-05 0.0002382146 -0.0016055193 0.0012303021 -389.27969 0 586100 -389.27969 -389.27969 -3.6581087e-05 -3.3812002e-05 -3.5572906e-05 -4.0358352e-05 -389.27969 0 586167 -389.27969 -389.27969 8.1217661e-08 8.4223652e-08 5.5670526e-08 1.0375881e-07 -389.27969 0 Loop time of 0.582241 on 1 procs for 471 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 = -389.277763895 -389.279685457 -389.279685457 Force two-norm initial, final = 0.455858 1.85179e-10 Force max component initial, final = 0.409031 1.25025e-10 Final line search alpha, max atom move = 1 1.25025e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47721 | 0.47721 | 0.47721 | 0.0 | 81.96 Neigh | 0.037473 | 0.037473 | 0.037473 | 0.0 | 6.44 Comm | 0.017323 | 0.017323 | 0.017323 | 0.0 | 2.98 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.04951 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 73 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 : 586167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586167 -389.22906 -389.22906 186.85575 157.54366 30.054352 372.96924 -389.22906 0 586200 -389.23097 -389.23097 -21.73281 -7.6759108 -38.011255 -19.511264 -389.23097 0 586300 -389.23125 -389.23125 1.2261278 5.5617978 -6.4334329 4.5500185 -389.23125 0 586400 -389.23126 -389.23126 0.066291735 1.0925882 -0.034405403 -0.8593076 -389.23126 0 586500 -389.23126 -389.23126 0.0079590535 0.010893841 0.0063070859 0.0066762339 -389.23126 0 586600 -389.23126 -389.23126 -3.9076808e-05 -4.2306849e-05 -5.1998342e-05 -2.2925234e-05 -389.23126 0 586700 -389.23126 -389.23126 6.612857e-07 6.6084723e-07 7.4604048e-07 5.769694e-07 -389.23126 0 586734 -389.23126 -389.23126 -4.458697e-08 -6.1263017e-08 -5.9190433e-08 -1.3307461e-08 -389.23126 0 Loop time of 0.66283 on 1 procs for 567 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 = -389.229059011 -389.231256885 -389.231256885 Force two-norm initial, final = 0.501892 1.04259e-10 Force max component initial, final = 0.44961 7.38713e-11 Final line search alpha, max atom move = 1 7.38713e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55433 | 0.55433 | 0.55433 | 0.0 | 83.63 Neigh | 0.030415 | 0.030415 | 0.030415 | 0.0 | 4.59 Comm | 0.019439 | 0.019439 | 0.019439 | 0.0 | 2.93 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.09 Other | | 0.05789 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 586734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586734 -389.1889 -389.1889 190.45712 165.55174 27.557815 378.26181 -389.1889 0 586800 -389.19095 -389.19095 -19.436867 -2.9241316 -14.566041 -40.820428 -389.19095 0 586900 -389.19103 -389.19103 0.17998777 0.37832358 0.4447771 -0.28313737 -389.19103 0 587000 -389.19103 -389.19103 0.14908732 0.20410593 0.13343445 0.10972158 -389.19103 0 587100 -389.19103 -389.19103 -0.001615206 -0.0025763493 0.0020925493 -0.004361818 -389.19103 0 587200 -389.19103 -389.19103 6.701489e-05 0.00025425921 -0.00019980324 0.0001465887 -389.19103 0 587300 -389.19103 -389.19103 5.4092155e-06 1.5439557e-05 -5.7108086e-06 6.4988984e-06 -389.19103 0 587400 -389.19103 -389.19103 -6.5062537e-08 -2.2414037e-07 -2.3094064e-08 5.2046828e-08 -389.19103 0 587500 -389.19103 -389.19103 -1.3877665e-08 -1.0398562e-08 7.3534449e-10 -3.1969777e-08 -389.19103 0 587564 -389.19103 -389.19103 -2.5564498e-09 -2.4546703e-09 -7.3076901e-10 -4.4839102e-09 -389.19103 0 Loop time of 0.87508 on 1 procs for 830 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 = -389.188897122 -389.191030168 -389.191030168 Force two-norm initial, final = 0.509278 7.15938e-12 Force max component initial, final = 0.456159 5.40665e-12 Final line search alpha, max atom move = 1 5.40665e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74514 | 0.74514 | 0.74514 | 0.0 | 85.15 Neigh | 0.030352 | 0.030352 | 0.030352 | 0.0 | 3.47 Comm | 0.024783 | 0.024783 | 0.024783 | 0.0 | 2.83 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.09 Other | | 0.07382 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 587564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587564 -389.15947 -389.15947 177.60874 154.98878 24.706653 353.13079 -389.15947 0 587600 -389.16102 -389.16102 35.973592 22.292156 52.55536 33.07326 -389.16102 0 587700 -389.16117 -389.16117 -4.4668387 -6.4867552 -6.1610862 -0.75267488 -389.16117 0 587800 -389.16117 -389.16117 1.1515358 1.2517304 0.84943042 1.3534467 -389.16117 0 587900 -389.16117 -389.16117 0.22771116 -0.063980059 0.44275177 0.30436177 -389.16117 0 588000 -389.16118 -389.16118 -0.46336169 -0.3406058 -0.54124112 -0.50823815 -389.16118 0 588100 -389.16118 -389.16118 -0.12092078 -0.12908547 -0.10919505 -0.12448182 -389.16118 0 588200 -389.16118 -389.16118 -0.1246085 -0.12049359 -0.12220131 -0.13113059 -389.16118 0 588300 -389.16118 -389.16118 -0.049319018 -0.048392214 -0.040834883 -0.058729955 -389.16118 0 588400 -389.16118 -389.16118 -0.0001271243 -0.00058427344 -0.0010053484 0.0012082489 -389.16118 0 588500 -389.16118 -389.16118 -8.4187007e-07 -7.3139756e-06 8.0232046e-07 3.9860449e-06 -389.16118 0 588600 -389.16118 -389.16118 -4.1542423e-08 -1.1868658e-07 -9.1615047e-08 8.5674356e-08 -389.16118 0 588639 -389.16118 -389.16118 -1.2687086e-07 -2.413487e-07 -2.9517128e-07 1.5590739e-07 -389.16118 0 Loop time of 1.15883 on 1 procs for 1075 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 = -389.159469082 -389.161175117 -389.161175117 Force two-norm initial, final = 0.473649 5.20248e-10 Force max component initial, final = 0.426019 3.56314e-10 Final line search alpha, max atom move = 1 3.56314e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0024 | 1.0024 | 1.0024 | 0.0 | 86.50 Neigh | 0.022676 | 0.022676 | 0.022676 | 0.0 | 1.96 Comm | 0.03186 | 0.03186 | 0.03186 | 0.0 | 2.75 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.10 Other | | 0.1006 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 588639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588639 -389.14112 -389.14112 148.02549 123.37213 21.833035 298.87131 -389.14112 0 588700 -389.14213 -389.14213 5.7850947 14.745653 13.375327 -10.765696 -389.14213 0 588800 -389.14217 -389.14217 -0.38837039 -0.10510968 -0.42931663 -0.63068488 -389.14217 0 588900 -389.14217 -389.14217 -0.010752603 -0.030758671 0.010571693 -0.01207083 -389.14217 0 589000 -389.14217 -389.14217 0.0019135152 0.0021154808 0.0019670826 0.0016579822 -389.14217 0 589100 -389.14217 -389.14217 -2.0336886e-05 -1.8847778e-05 -2.1972496e-05 -2.0190385e-05 -389.14217 0 589200 -389.14217 -389.14217 -1.3002274e-09 -1.4538178e-07 1.1267442e-07 2.8806682e-08 -389.14217 0 589300 -389.14217 -389.14217 -2.8038525e-09 -4.6712358e-09 4.5107934e-11 -3.7854297e-09 -389.14217 0 589312 -389.14217 -389.14217 2.206377e-09 7.8702327e-10 5.0870668e-10 5.3234012e-09 -389.14217 0 Loop time of 0.764064 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 = -389.141118113 -389.142173406 -389.142173406 Force two-norm initial, final = 0.395584 6.67153e-12 Force max component initial, final = 0.360695 6.42399e-12 Final line search alpha, max atom move = 1 6.42399e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64275 | 0.64275 | 0.64275 | 0.0 | 84.12 Neigh | 0.032998 | 0.032998 | 0.032998 | 0.0 | 4.32 Comm | 0.022163 | 0.022163 | 0.022163 | 0.0 | 2.90 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.06528 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 589312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589312 -389.13299 -389.13299 106.39461 74.53693 19.531477 225.11542 -389.13299 0 589400 -389.13343 -389.13343 -17.320193 -2.478401 -9.0977048 -40.384473 -389.13343 0 589500 -389.13345 -389.13345 1.036403 0.98100219 1.1165434 1.0116634 -389.13345 0 589600 -389.13345 -389.13345 0.13288951 0.14714105 0.099918434 0.15160905 -389.13345 0 589700 -389.13345 -389.13345 -0.00030854851 -0.0010276455 -0.00019147323 0.00029347324 -389.13345 0 589800 -389.13345 -389.13345 2.0848281e-05 9.857724e-05 1.0607202e-05 -4.66396e-05 -389.13345 0 589875 -389.13345 -389.13345 9.5195509e-06 1.6412639e-06 1.2993799e-05 1.392359e-05 -389.13345 0 Loop time of 0.668803 on 1 procs for 563 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132994499 -389.133447412 -389.133447412 Force two-norm initial, final = 0.289086 6.56551e-08 Force max component initial, final = 0.271766 1.68076e-08 Final line search alpha, max atom move = 1 1.68076e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55508 | 0.55508 | 0.55508 | 0.0 | 83.00 Neigh | 0.034892 | 0.034892 | 0.034892 | 0.0 | 5.22 Comm | 0.019646 | 0.019646 | 0.019646 | 0.0 | 2.94 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.05837 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 589875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589875 -389.13405 -389.13405 58.459804 16.086264 18.378032 140.91512 -389.13405 0 589900 -389.13413 -389.13413 -1.5749487 -6.7477873 -4.1673271 6.1902681 -389.13413 0 590000 -389.13416 -389.13416 -0.44281908 -0.51975571 -0.6100637 -0.19863782 -389.13416 0 590100 -389.13416 -389.13416 -1.072459 -0.61926464 -2.3441189 -0.2539934 -389.13416 0 590200 -389.13416 -389.13416 -0.11599106 -0.046534195 -0.07008491 -0.23135409 -389.13416 0 590300 -389.13416 -389.13416 0.00026524569 0.0031102263 0.00050707199 -0.0028215612 -389.13416 0 590400 -389.13416 -389.13416 0.0002006099 1.8008889e-05 3.9659195e-05 0.0005441616 -389.13416 0 590500 -389.13416 -389.13416 -8.1946917e-06 -8.3531087e-06 -7.8678995e-06 -8.3630668e-06 -389.13416 0 590600 -389.13416 -389.13416 -3.9257331e-08 -2.5323912e-08 1.5002047e-11 -9.2463082e-08 -389.13416 0 590680 -389.13416 -389.13416 -1.9527919e-10 -5.77006e-09 4.36238e-10 4.7479844e-09 -389.13416 0 Loop time of 0.86019 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 = -389.134045408 -389.13415655 -389.13415655 Force two-norm initial, final = 0.1736 1.27518e-11 Force max component initial, final = 0.170153 6.96814e-12 Final line search alpha, max atom move = 1 6.96814e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74215 | 0.74215 | 0.74215 | 0.0 | 86.28 Neigh | 0.018035 | 0.018035 | 0.018035 | 0.0 | 2.10 Comm | 0.023859 | 0.023859 | 0.023859 | 0.0 | 2.77 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.07514 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 590680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590680 -389.14357 -389.14357 10.590302 -41.686606 19.460961 53.996551 -389.14357 0 590700 -389.14368 -389.14368 -3.7870119 -2.765182 -4.2531005 -4.3427532 -389.14368 0 590800 -389.14368 -389.14368 -0.49906121 -0.21066758 -0.36470188 -0.92181419 -389.14368 0 590900 -389.14368 -389.14368 -0.37066591 -0.61285929 -0.28762256 -0.21151587 -389.14368 0 591000 -389.14368 -389.14368 -0.16650517 -0.15681099 -0.085394968 -0.25730955 -389.14368 0 591100 -389.14368 -389.14368 -0.00029444549 0.00070592569 -0.00064593045 -0.00094333173 -389.14368 0 591200 -389.14368 -389.14368 6.6733953e-05 -1.743834e-05 6.9794616e-05 0.00014784558 -389.14368 0 591300 -389.14368 -389.14368 6.6174168e-07 1.6389188e-06 2.4832525e-05 -2.4486219e-05 -389.14368 0 591400 -389.14368 -389.14368 4.3241299e-07 4.5390544e-07 3.9688215e-07 4.4645137e-07 -389.14368 0 591500 -389.14368 -389.14368 -1.2970278e-09 -4.3813232e-09 -3.47795e-09 3.9681899e-09 -389.14368 0 591518 -389.14368 -389.14368 -1.0423094e-08 -9.3704785e-09 -1.2952897e-09 -2.0603514e-08 -389.14368 0 Loop time of 0.880293 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 = -389.143569485 -389.143676838 -389.143676838 Force two-norm initial, final = 0.0931946 2.79447e-11 Force max component initial, final = 0.0652066 2.48795e-11 Final line search alpha, max atom move = 1 2.48795e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77172 | 0.77172 | 0.77172 | 0.0 | 87.67 Neigh | 0.0052958 | 0.0052958 | 0.0052958 | 0.0 | 0.60 Comm | 0.024039 | 0.024039 | 0.024039 | 0.0 | 2.73 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.07815 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 591518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591518 -389.16123 -389.16123 -33.511036 -92.424777 21.551329 -29.659662 -389.16123 0 591600 -389.1616 -389.1616 1.6842706 3.5437171 -0.61539606 2.1244907 -389.1616 0 591700 -389.1616 -389.1616 1.2920619 2.500929 0.69258893 0.68266778 -389.1616 0 591800 -389.16161 -389.16161 1.3214412 1.2655311 2.1984344 0.50035819 -389.16161 0 591900 -389.16161 -389.16161 1.1719847 1.5499428 1.1513456 0.81466555 -389.16161 0 592000 -389.16161 -389.16161 7.1565496e-05 0.0017682838 -0.00073378213 -0.00081980517 -389.16161 0 592100 -389.16161 -389.16161 -1.2983076e-05 -8.3517446e-05 8.7642646e-05 -4.3074428e-05 -389.16161 0 592200 -389.16161 -389.16161 3.0775769e-07 1.0724434e-07 3.9512109e-07 4.2090764e-07 -389.16161 0 592273 -389.16161 -389.16161 -5.6282977e-08 -4.2247861e-08 -1.0981709e-07 -1.678398e-08 -389.16161 0 Loop time of 0.808952 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161225015 -389.161607485 -389.161607485 Force two-norm initial, final = 0.134548 1.43908e-10 Force max component initial, final = 0.111612 1.32588e-10 Final line search alpha, max atom move = 1 1.32588e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7121 | 0.7121 | 0.7121 | 0.0 | 88.03 Neigh | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.15 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 2.70 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.07284 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 592273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592273 -389.18667 -389.18667 -71.343184 -131.88185 23.020477 -105.16818 -389.18667 0 592300 -389.18739 -389.18739 -4.1413344 11.765397 -17.137109 -7.0522914 -389.18739 0 592400 -389.18746 -389.18746 0.050154365 -0.047928809 0.095804677 0.10258723 -389.18746 0 592500 -389.18746 -389.18746 -0.050068297 0.11853116 0.40599924 -0.67473529 -389.18746 0 592600 -389.18746 -389.18746 0.0010025478 6.043548e-05 0.00076444709 0.0021827608 -389.18746 0 592700 -389.18746 -389.18746 5.2465475e-07 2.9028343e-06 -5.7395198e-06 4.4106497e-06 -389.18746 0 592800 -389.18746 -389.18746 4.5667654e-08 -9.2032072e-08 5.8717971e-08 1.7031706e-07 -389.18746 0 592807 -389.18746 -389.18746 -1.2072737e-07 -8.5625343e-08 -7.0058795e-08 -2.0649798e-07 -389.18746 0 Loop time of 0.587127 on 1 procs for 534 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186668296 -389.187459682 -389.187459682 Force two-norm initial, final = 0.220883 2.89213e-10 Force max component initial, final = 0.159244 2.49332e-10 Final line search alpha, max atom move = 1 2.49332e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50377 | 0.50377 | 0.50377 | 0.0 | 85.80 Neigh | 0.013459 | 0.013459 | 0.013459 | 0.0 | 2.29 Comm | 0.016731 | 0.016731 | 0.016731 | 0.0 | 2.85 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.05246 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 592807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592807 -389.21903 -389.21903 -100.25494 -156.3559 22.971386 -167.3803 -389.21903 0 592900 -389.22018 -389.22018 1.9536551 1.3256054 1.7948407 2.7405192 -389.22018 0 593000 -389.22019 -389.22019 0.86345048 0.7842178 0.43804207 1.3680916 -389.22019 0 593100 -389.22019 -389.22019 0.55847764 0.19616193 0.92136925 0.55790174 -389.22019 0 593200 -389.22019 -389.22019 -0.0012717944 -0.0085830187 0.013249028 -0.008481392 -389.22019 0 593300 -389.22019 -389.22019 -0.0043391294 -0.0042118709 -0.0045057225 -0.0042997948 -389.22019 0 593400 -389.22019 -389.22019 -0.00016615592 -0.00016875787 -0.00015183791 -0.00017787198 -389.22019 0 593500 -389.22019 -389.22019 -7.7951112e-06 -6.4939972e-06 -8.2683399e-06 -8.6229966e-06 -389.22019 0 593600 -389.22019 -389.22019 -2.4846195e-09 1.069509e-09 -5.7721815e-09 -2.7511861e-09 -389.22019 0 593623 -389.22019 -389.22019 3.2643187e-08 5.7053164e-08 2.3678247e-08 1.7198151e-08 -389.22019 0 Loop time of 0.907583 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 = -389.219026823 -389.220187413 -389.220187413 Force two-norm initial, final = 0.293541 7.78605e-11 Force max component initial, final = 0.202071 6.88755e-11 Final line search alpha, max atom move = 1 6.88755e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78483 | 0.78483 | 0.78483 | 0.0 | 86.47 Neigh | 0.013986 | 0.013986 | 0.013986 | 0.0 | 1.54 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 2.80 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.03 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.08218 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 593623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593623 -389.25645 -389.25645 -117.00554 -162.27658 21.398485 -210.13851 -389.25645 0 593700 -389.25777 -389.25777 -22.165415 -18.596598 -27.706795 -20.192853 -389.25777 0 593800 -389.25779 -389.25779 -0.80092712 -1.5498121 -0.08111352 -0.77185577 -389.25779 0 593900 -389.25779 -389.25779 -0.82900886 -1.2569033 -1.0559036 -0.17421968 -389.25779 0 594000 -389.25779 -389.25779 -0.089614904 -0.11529342 -0.22373364 0.070182348 -389.25779 0 594100 -389.25779 -389.25779 -0.00073952789 -0.00027730942 -0.0024495688 0.00050829458 -389.25779 0 594200 -389.25779 -389.25779 0.00027437821 0.00072657566 0.00029352449 -0.00019696552 -389.25779 0 594300 -389.25779 -389.25779 1.3637095e-05 4.0611213e-05 -1.31267e-06 1.6127418e-06 -389.25779 0 594400 -389.25779 -389.25779 -1.7392159e-07 -1.5806848e-07 -1.8406347e-08 -3.4528995e-07 -389.25779 0 594474 -389.25779 -389.25779 -3.7937876e-09 -2.981211e-09 -2.5644425e-09 -5.8357093e-09 -389.25779 0 Loop time of 0.899108 on 1 procs for 851 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 = -389.256447461 -389.257790348 -389.257790348 Force two-norm initial, final = 0.336712 1.00301e-11 Force max component initial, final = 0.253634 7.04366e-12 Final line search alpha, max atom move = 1 7.04366e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77953 | 0.77953 | 0.77953 | 0.0 | 86.70 Neigh | 0.013522 | 0.013522 | 0.013522 | 0.0 | 1.50 Comm | 0.025087 | 0.025087 | 0.025087 | 0.0 | 2.79 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.10 Other | | 0.07991 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 594474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594474 -389.29588 -389.29588 -120.83383 -150.5429 19.066006 -231.0246 -389.29588 0 594500 -389.29701 -389.29701 28.608743 53.13604 12.212821 20.477367 -389.29701 0 594600 -389.29716 -389.29716 2.291218 3.9086863 4.7090664 -1.7440986 -389.29716 0 594700 -389.29716 -389.29716 0.64686563 0.71921728 0.23820107 0.98317853 -389.29716 0 594800 -389.29716 -389.29716 0.74636216 -0.10659131 1.4697146 0.87596324 -389.29716 0 594900 -389.29716 -389.29716 -0.21881551 -0.2447368 -0.082807091 -0.32890266 -389.29716 0 595000 -389.29716 -389.29716 -0.0079151587 -0.0095884 -0.0068513108 -0.0073057654 -389.29716 0 595100 -389.29716 -389.29716 -0.00040993543 -0.00040099137 0.0011420809 -0.0019708959 -389.29716 0 595200 -389.29716 -389.29716 2.159829e-07 4.0052377e-06 -3.5041274e-06 1.4683841e-07 -389.29716 0 595300 -389.29716 -389.29716 4.1826864e-10 5.5279424e-09 -2.8009644e-09 -1.4721721e-09 -389.29716 0 595330 -389.29716 -389.29716 3.9970121e-09 4.3387544e-09 6.6601025e-09 9.9217926e-10 -389.29716 0 Loop time of 0.899096 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 = -389.295877797 -389.297160341 -389.297160341 Force two-norm initial, final = 0.347256 1.16985e-11 Force max component initial, final = 0.278774 8.0334e-12 Final line search alpha, max atom move = 1 8.0334e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77351 | 0.77351 | 0.77351 | 0.0 | 86.03 Neigh | 0.021258 | 0.021258 | 0.021258 | 0.0 | 2.36 Comm | 0.025218 | 0.025218 | 0.025218 | 0.0 | 2.80 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.03 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.10 Other | | 0.07794 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 595330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595330 -389.33321 -389.33321 -112.1247 -125.21059 17.751665 -228.91516 -389.33321 0 595400 -389.3342 -389.3342 -12.075975 -8.8985511 -19.777174 -7.5522002 -389.3342 0 595500 -389.33422 -389.33422 1.3945195 0.70661577 2.0436055 1.4333371 -389.33422 0 595600 -389.33422 -389.33422 0.659394 0.76171213 0.73777959 0.47869029 -389.33422 0 595700 -389.33422 -389.33422 -0.034431732 -0.41966832 -0.17136947 0.4877426 -389.33422 0 595800 -389.33422 -389.33422 0.041928462 0.035035738 0.047612098 0.043137551 -389.33422 0 595900 -389.33422 -389.33422 -6.2063852e-05 0.00081701437 -0.00079681981 -0.00020638612 -389.33422 0 596000 -389.33422 -389.33422 -2.4811773e-05 -1.9594401e-05 -5.1858952e-06 -4.9655023e-05 -389.33422 0 596100 -389.33422 -389.33422 1.1346319e-08 -3.0797168e-07 3.1526128e-07 2.6749362e-08 -389.33422 0 596162 -389.33422 -389.33422 9.0920923e-09 4.6165849e-09 9.6508264e-09 1.3008866e-08 -389.33422 0 Loop time of 0.908296 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 = -389.333209632 -389.334222815 -389.334222815 Force two-norm initial, final = 0.326562 2.10099e-11 Force max component initial, final = 0.276162 1.56947e-11 Final line search alpha, max atom move = 1 1.56947e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77447 | 0.77447 | 0.77447 | 0.0 | 85.27 Neigh | 0.026373 | 0.026373 | 0.026373 | 0.0 | 2.90 Comm | 0.025967 | 0.025967 | 0.025967 | 0.0 | 2.86 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.08042 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 596162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596162 -389.36373 -389.36373 -93.000322 -92.93507 18.736852 -204.80275 -389.36373 0 596200 -389.36432 -389.36432 0.92286098 5.5810219 4.9675812 -7.7800202 -389.36432 0 596300 -389.36436 -389.36436 -3.0222371 -1.9339185 -3.8237507 -3.3090422 -389.36436 0 596400 -389.36437 -389.36437 -0.54691591 -0.14544329 -0.56582118 -0.92948327 -389.36437 0 596500 -389.36437 -389.36437 -1.5007049 -0.96843466 -1.3168507 -2.2168294 -389.36437 0 596600 -389.36437 -389.36437 0.25836806 0.21240377 0.3430837 0.21961672 -389.36437 0 596660 -389.36437 -389.36437 0.00063320272 0.00074506944 0.00034723419 0.00080730453 -389.36437 0 Loop time of 0.532985 on 1 procs for 498 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 = -389.363731696 -389.364367983 -389.364367983 Force two-norm initial, final = 0.279575 3.89896e-06 Force max component initial, final = 0.24702 9.73787e-07 Final line search alpha, max atom move = 1 9.73787e-07 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44643 | 0.44643 | 0.44643 | 0.0 | 83.76 Neigh | 0.02479 | 0.02479 | 0.02479 | 0.0 | 4.65 Comm | 0.015535 | 0.015535 | 0.015535 | 0.0 | 2.91 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.10 Other | | 0.04562 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 58 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 : 596660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596660 -389.3828 -389.3828 -67.143303 -61.908072 22.397055 -161.91889 -389.3828 0 596700 -389.38306 -389.38306 9.3009466 9.34812 -7.4153944 25.970114 -389.38306 0 596800 -389.38308 -389.38308 -1.2641122 -1.7436668 -0.27187227 -1.7767974 -389.38308 0 596900 -389.38308 -389.38308 -1.2486792 -0.71232764 -2.1645662 -0.86914385 -389.38308 0 597000 -389.38308 -389.38308 -1.4117565 -1.0330064 -2.135877 -1.0663862 -389.38308 0 597100 -389.38308 -389.38308 0.091487695 0.20106191 0.18085403 -0.10745285 -389.38308 0 597200 -389.38308 -389.38308 0.14918875 0.16141006 0.11942702 0.16672918 -389.38308 0 597300 -389.38308 -389.38308 5.1502565e-05 5.2677885e-05 -8.1981735e-05 0.00018381154 -389.38308 0 597366 -389.38308 -389.38308 2.8262512e-09 -1.6518709e-06 9.9963347e-07 6.6071623e-07 -389.38308 0 Loop time of 0.764553 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 = -389.382801179 -389.383081487 -389.383081487 Force two-norm initial, final = 0.214014 7.82546e-09 Force max component initial, final = 0.195262 1.99182e-09 Final line search alpha, max atom move = 0.5 9.9591e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65601 | 0.65601 | 0.65601 | 0.0 | 85.80 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 2.41 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 2.83 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.06759 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 597366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597366 -389.38654 -389.38654 -36.461408 -36.529044 30.396861 -103.25204 -389.38654 0 597400 -389.38659 -389.38659 0.22970717 -0.059528883 -1.1617243 1.9103747 -389.38659 0 597500 -389.3866 -389.3866 -0.28823875 -0.24423809 -0.31288524 -0.30759293 -389.3866 0 597600 -389.3866 -389.3866 -0.043980605 -0.067083065 -0.03971279 -0.025145959 -389.3866 0 597700 -389.3866 -389.3866 -0.033978879 -0.14189167 0.078621475 -0.038666438 -389.3866 0 597785 -389.3866 -389.3866 -0.0015686893 -0.040140707 0.027152565 0.0082820745 -389.3866 0 Loop time of 0.445668 on 1 procs for 419 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 = -389.386535233 -389.386598569 -389.386598569 Force two-norm initial, final = 0.137546 5.97417e-05 Force max component initial, final = 0.124499 4.83985e-05 Final line search alpha, max atom move = 1 4.83985e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38387 | 0.38387 | 0.38387 | 0.0 | 86.13 Neigh | 0.009357 | 0.009357 | 0.009357 | 0.0 | 2.10 Comm | 0.012505 | 0.012505 | 0.012505 | 0.0 | 2.81 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.03938 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 597785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597785 -389.37251 -389.37251 -0.72009782 -15.005569 42.843995 -29.99872 -389.37251 0 597800 -389.3726 -389.3726 -0.44995339 -6.9273692 5.2901178 0.28739128 -389.3726 0 597900 -389.3726 -389.3726 0.78365498 0.26419471 0.98553616 1.1012341 -389.3726 0 598000 -389.3726 -389.3726 0.087806524 0.19587139 0.0027625519 0.064785632 -389.3726 0 598100 -389.3726 -389.3726 0.068336518 -0.022145796 0.17978101 0.047374344 -389.3726 0 598200 -389.3726 -389.3726 0.00095451843 0.00027515438 0.0012660888 0.0013223122 -389.3726 0 598300 -389.3726 -389.3726 2.1947501e-05 -8.7739367e-05 -0.00022576595 0.00037934782 -389.3726 0 598400 -389.3726 -389.3726 -7.6997874e-08 -8.1069393e-08 -1.0645074e-07 -4.3473488e-08 -389.3726 0 598500 -389.3726 -389.3726 -5.9097186e-11 -2.4843399e-10 -2.0628619e-09 2.1340044e-09 -389.3726 0 598548 -389.3726 -389.3726 -8.1813531e-10 -2.5635448e-09 -4.9526665e-10 6.0440551e-10 -389.3726 0 Loop time of 0.793583 on 1 procs for 763 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 = -389.372507262 -389.372596755 -389.372596755 Force two-norm initial, final = 0.0746884 4.76824e-12 Force max component initial, final = 0.0516572 3.091e-12 Final line search alpha, max atom move = 1 3.091e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69864 | 0.69864 | 0.69864 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021668 | 0.021668 | 0.021668 | 0.0 | 2.73 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.11 Other | | 0.07227 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 598548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598548 -389.34021 -389.34021 42.058964 9.1382422 58.138193 58.900457 -389.34021 0 598600 -389.34066 -389.34066 -1.1277396 -1.5610858 -0.54755977 -1.2745732 -389.34066 0 598700 -389.34067 -389.34067 -0.30576361 -0.28447767 -0.62632346 -0.0064897066 -389.34067 0 598800 -389.34067 -389.34067 -0.90995284 0.052848675 -2.5023985 -0.28030875 -389.34067 0 598900 -389.34067 -389.34067 -0.06308886 0.087836967 -0.30796791 0.030864357 -389.34067 0 599000 -389.34067 -389.34067 -0.027922198 -0.01964371 -0.063598766 -0.00052411747 -389.34067 0 599100 -389.34067 -389.34067 -0.0039728142 -0.006475406 0.0053846722 -0.010827709 -389.34067 0 599200 -389.34067 -389.34067 -0.0042589923 -0.0079950501 0.0014949027 -0.0062768294 -389.34067 0 599300 -389.34067 -389.34067 -1.6455255e-05 -7.3299837e-06 -1.1839519e-05 -3.0196261e-05 -389.34067 0 599400 -389.34067 -389.34067 6.2390421e-07 5.9256874e-07 8.2055469e-07 4.585892e-07 -389.34067 0 599466 -389.34067 -389.34067 1.7200963e-08 1.3696206e-08 2.2287432e-08 1.561925e-08 -389.34067 0 Loop time of 0.975598 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 = energy tolerance Energy initial, next-to-last, final = -389.340205773 -389.340667747 -389.340667747 Force two-norm initial, final = 0.124228 3.69307e-11 Force max component initial, final = 0.071017 2.68724e-11 Final line search alpha, max atom move = 1 2.68724e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84795 | 0.84795 | 0.84795 | 0.0 | 86.92 Neigh | 0.0119 | 0.0119 | 0.0119 | 0.0 | 1.22 Comm | 0.027136 | 0.027136 | 0.027136 | 0.0 | 2.78 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.11 Other | | 0.0874 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 599466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599466 -389.29136 -389.29136 92.83799 44.970313 74.234576 159.30908 -389.29136 0 599500 -389.29256 -389.29256 -3.3233624 -2.9335309 -1.6578121 -5.378744 -389.29256 0 599600 -389.29263 -389.29263 0.31267736 -0.8228221 1.4037999 0.3570543 -389.29263 0 599700 -389.29263 -389.29263 0.65154903 0.17516318 0.89934274 0.88014119 -389.29263 0 599800 -389.29263 -389.29263 -0.0018471193 -0.041641938 0.057877143 -0.021776563 -389.29263 0 599900 -389.29263 -389.29263 -0.00023461139 0.00034494543 -0.00062868991 -0.00042008969 -389.29263 0 600000 -389.29263 -389.29263 -7.7696525e-07 1.4768666e-06 -2.5697847e-06 -1.2379777e-06 -389.29263 0 600093 -389.29263 -389.29263 7.1059911e-07 4.7676076e-07 9.1972381e-07 7.3531277e-07 -389.29263 0 Loop time of 0.698602 on 1 procs for 627 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 = -389.291358132 -389.292634995 -389.292634995 Force two-norm initial, final = 0.245544 1.62114e-09 Force max component initial, final = 0.192099 1.10915e-09 Final line search alpha, max atom move = 1 1.10915e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58824 | 0.58824 | 0.58824 | 0.0 | 84.20 Neigh | 0.028142 | 0.028142 | 0.028142 | 0.0 | 4.03 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 2.90 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.10 Other | | 0.06117 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 600093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600093 -389.23027 -389.23027 147.77309 91.121278 88.535156 263.66283 -389.23027 0 600100 -389.23199 -389.23199 -21.241574 1.7238792 -2.8891379 -62.559464 -389.23199 0 600200 -389.23282 -389.23282 -13.269717 -17.303366 -12.664299 -9.8414851 -389.23282 0 600300 -389.23283 -389.23283 -3.61529 -4.4234701 -4.9173191 -1.5050809 -389.23283 0 600400 -389.23284 -389.23284 -2.5391736 -2.0007194 -3.7950594 -1.8217421 -389.23284 0 600500 -389.23284 -389.23284 -0.97198946 -3.1626163 0.40561977 -0.15897185 -389.23284 0 600600 -389.23284 -389.23284 -0.65990181 -0.96774781 -0.39127142 -0.62068619 -389.23284 0 600700 -389.23284 -389.23284 -0.51619255 -0.27032749 -0.83980959 -0.43844056 -389.23284 0 600800 -389.23284 -389.23284 0.63371098 0.75645793 -0.0061993472 1.1508744 -389.23284 0 600900 -389.23284 -389.23284 -0.032256161 -0.043993175 -0.036395322 -0.016379987 -389.23284 0 600978 -389.23284 -389.23284 -0.00065732862 0.0039126789 -0.0010878418 -0.004796823 -389.23284 0 Loop time of 0.98128 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230273581 -389.232840744 -389.232840744 Force two-norm initial, final = 0.38248 8.20032e-06 Force max component initial, final = 0.317994 5.78511e-06 Final line search alpha, max atom move = 1 5.78511e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83205 | 0.83205 | 0.83205 | 0.0 | 84.79 Neigh | 0.033526 | 0.033526 | 0.033526 | 0.0 | 3.42 Comm | 0.028117 | 0.028117 | 0.028117 | 0.0 | 2.87 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.10 Other | | 0.08639 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 600978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600978 -389.16365 -389.16365 201.81599 143.92916 98.410088 363.10873 -389.16365 0 601000 -389.16735 -389.16735 17.538024 19.834564 19.616773 13.162736 -389.16735 0 601100 -389.16788 -389.16788 -8.1474004 -4.6110432 -7.9627502 -11.868408 -389.16788 0 601200 -389.16789 -389.16789 -2.5505773 -4.0559945 -1.050694 -2.5450435 -389.16789 0 601300 -389.16789 -389.16789 -1.5907078 -0.94564307 -2.3344649 -1.4920153 -389.16789 0 601400 -389.16789 -389.16789 -0.72192664 0.12239756 -1.9597152 -0.32846226 -389.16789 0 601500 -389.16789 -389.16789 -0.22497897 -0.36000227 0.056850958 -0.37178559 -389.16789 0 601600 -389.16789 -389.16789 -0.25428202 0.00080387423 -0.1202814 -0.64336855 -389.16789 0 601700 -389.16789 -389.16789 -0.014018543 -0.012307451 -0.0098711142 -0.019877063 -389.16789 0 601800 -389.16789 -389.16789 4.3459034e-05 -0.00099652743 0.00023544127 0.00089146326 -389.16789 0 601849 -389.16789 -389.16789 -3.5695691e-05 -3.7140015e-05 -3.3915105e-05 -3.6031953e-05 -389.16789 0 Loop time of 0.964727 on 1 procs for 871 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163645505 -389.16789222 -389.16789222 Force two-norm initial, final = 0.517143 8.02282e-08 Force max component initial, final = 0.438075 4.48321e-08 Final line search alpha, max atom move = 1 4.48321e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80384 | 0.80384 | 0.80384 | 0.0 | 83.32 Neigh | 0.048347 | 0.048347 | 0.048347 | 0.0 | 5.01 Comm | 0.028468 | 0.028468 | 0.028468 | 0.0 | 2.95 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.09 Other | | 0.08297 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 98 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 : 601849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601849 -389.09969 -389.09969 249.54947 199.27354 101.70329 447.67158 -389.09969 0 601900 -389.1054 -389.1054 -5.7527544 -15.927708 -16.249685 14.919129 -389.1054 0 602000 -389.10573 -389.10573 -0.44338238 -0.11152534 -0.7698579 -0.4487639 -389.10573 0 602100 -389.10573 -389.10573 0.071688992 0.24429691 0.084387426 -0.11361736 -389.10573 0 602200 -389.10573 -389.10573 -0.0096158415 -0.0024820036 -0.010042112 -0.016323409 -389.10573 0 602300 -389.10573 -389.10573 -0.00077126195 -0.00087705276 -0.0011779468 -0.00025878627 -389.10573 0 602400 -389.10573 -389.10573 3.8629824e-08 2.7333267e-06 -1.9541454e-06 -6.6329189e-07 -389.10573 0 602500 -389.10573 -389.10573 1.114351e-07 4.6611613e-08 1.3916823e-07 1.4852547e-07 -389.10573 0 602600 -389.10573 -389.10573 -8.0375396e-09 -1.3402752e-08 -4.1473108e-09 -6.5625566e-09 -389.10573 0 602603 -389.10573 -389.10573 3.3733029e-09 5.0225407e-09 2.194697e-09 2.902671e-09 -389.10573 0 Loop time of 0.836392 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 = -389.099688171 -389.105729417 -389.105729417 Force two-norm initial, final = 0.63525 8.63101e-12 Force max component initial, final = 0.54035 6.0662e-12 Final line search alpha, max atom move = 1 6.0662e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70288 | 0.70288 | 0.70288 | 0.0 | 84.04 Neigh | 0.036199 | 0.036199 | 0.036199 | 0.0 | 4.33 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.09 Other | | 0.07194 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 77 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 : 602603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602603 -389.08118 -389.08118 160.90137 54.451371 125.01665 303.23608 -389.08118 0 602700 -389.08286 -389.08286 -2.0097016 -1.701329 -1.9307886 -2.3969874 -389.08286 0 602800 -389.08287 -389.08287 -1.4907579 -0.8852275 -1.5245865 -2.0624596 -389.08287 0 602900 -389.08287 -389.08287 -1.7839633 -1.3554739 -2.2734213 -1.7229947 -389.08287 0 603000 -389.08288 -389.08288 -0.6979628 -0.95448133 -0.34902977 -0.7903773 -389.08288 0 603100 -389.08288 -389.08288 -0.14696273 -0.15727647 -0.15187118 -0.13174054 -389.08288 0 603200 -389.08288 -389.08288 -0.13761456 -0.081104949 -0.1215655 -0.21017322 -389.08288 0 603300 -389.08288 -389.08288 -0.15930381 -0.13508787 -0.058102843 -0.28472072 -389.08288 0 603400 -389.08288 -389.08288 0.00066339886 -0.003046982 -0.016203358 0.021240537 -389.08288 0 603500 -389.08288 -389.08288 -6.5214856e-05 -7.9782203e-05 -5.6798447e-05 -5.9063919e-05 -389.08288 0 603586 -389.08288 -389.08288 -5.190744e-09 -1.0917877e-08 -1.2296264e-08 7.6419082e-09 -389.08288 0 Loop time of 1.09097 on 1 procs for 983 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 = -389.081183338 -389.082877248 -389.082877248 Force two-norm initial, final = 0.4107 2.1397e-10 Force max component initial, final = 0.366239 5.2566e-11 Final line search alpha, max atom move = 1 5.2566e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91973 | 0.91973 | 0.91973 | 0.0 | 84.30 Neigh | 0.044694 | 0.044694 | 0.044694 | 0.0 | 4.10 Comm | 0.031174 | 0.031174 | 0.031174 | 0.0 | 2.86 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.09412 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 92 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 : 603586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603586 -389.02722 -389.02722 308.60487 273.79004 112.18597 539.83861 -389.02722 0 603600 -389.03387 -389.03387 -17.140977 -215.47603 47.256002 116.7971 -389.03387 0 603700 -389.03567 -389.03567 16.769563 5.9182876 23.454276 20.936125 -389.03567 0 603800 -389.03571 -389.03571 -1.0301931 -0.10917496 -1.5196291 -1.4617752 -389.03571 0 603900 -389.03571 -389.03571 1.6811913 0.677575 1.9582614 2.4077374 -389.03571 0 604000 -389.03571 -389.03571 -0.64473488 -0.66298702 -0.79401144 -0.47720617 -389.03571 0 604100 -389.03571 -389.03571 -0.0188654 -0.019029435 -0.019405808 -0.018160956 -389.03571 0 604200 -389.03571 -389.03571 -0.00015406187 7.8137991e-05 -0.00042627532 -0.00011404827 -389.03571 0 604300 -389.03571 -389.03571 0.00015028497 0.00014059009 0.00015997001 0.00015029482 -389.03571 0 604400 -389.03571 -389.03571 -5.7927816e-08 -3.1633888e-07 1.9180353e-08 1.2337508e-07 -389.03571 0 604449 -389.03571 -389.03571 3.6931663e-09 -2.3413825e-08 1.5664992e-08 1.8828332e-08 -389.03571 0 Loop time of 0.98163 on 1 procs for 863 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 = -389.027217875 -389.035714108 -389.035714108 Force two-norm initial, final = 0.773688 4.14193e-11 Force max component initial, final = 0.652247 2.83103e-11 Final line search alpha, max atom move = 1 2.83103e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82253 | 0.82253 | 0.82253 | 0.0 | 83.79 Neigh | 0.044525 | 0.044525 | 0.044525 | 0.0 | 4.54 Comm | 0.028707 | 0.028707 | 0.028707 | 0.0 | 2.92 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.09 Other | | 0.08478 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 91 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 : 604449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604449 -388.99742 -388.99742 320.44676 311.93875 97.830244 551.5713 -388.99742 0 604500 -389.00526 -389.00526 20.293439 -39.259556 34.962721 65.177152 -389.00526 0 604600 -389.00582 -389.00582 1.3871954 2.4657284 -1.8109237 3.5067817 -389.00582 0 604700 -389.00584 -389.00584 -2.8790367 -3.6342418 -4.301186 -0.70168246 -389.00584 0 604800 -389.00584 -389.00584 0.096390699 0.13858014 0.067778133 0.082813829 -389.00584 0 604900 -389.00584 -389.00584 -0.0019281686 0.0029989693 0.00029234845 -0.0090758236 -389.00584 0 605000 -389.00584 -389.00584 3.0288422e-05 3.0904965e-05 3.2545207e-05 2.7415095e-05 -389.00584 0 605100 -389.00584 -389.00584 2.621227e-08 -1.1723886e-07 -5.3847075e-08 2.4972274e-07 -389.00584 0 605200 -389.00584 -389.00584 1.0219754e-09 2.5801549e-09 -3.9377306e-10 8.7954451e-10 -389.00584 0 605264 -389.00584 -389.00584 -5.1414787e-10 -4.9012236e-09 -3.7139859e-10 3.7301786e-09 -389.00584 0 Loop time of 0.899999 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 = energy tolerance Energy initial, next-to-last, final = -388.997416589 -389.005841044 -389.005841044 Force two-norm initial, final = 0.800725 8.4333e-12 Force max component initial, final = 0.666964 5.9307e-12 Final line search alpha, max atom move = 1 5.9307e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74916 | 0.74916 | 0.74916 | 0.0 | 83.24 Neigh | 0.047515 | 0.047515 | 0.047515 | 0.0 | 5.28 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 2.93 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.10 Other | | 0.07597 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 605264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605264 -388.98573 -388.98573 305.58236 322.49523 77.616264 516.63559 -388.98573 0 605300 -388.99147 -388.99147 19.251239 20.767106 18.377269 18.609341 -388.99147 0 605400 -388.99255 -388.99255 19.571208 30.774565 8.9152078 19.023852 -388.99255 0 605500 -388.99257 -388.99257 1.3742965 1.6307312 0.53813325 1.954025 -388.99257 0 605600 -388.99257 -388.99257 0.31731486 0.56693108 0.63703405 -0.25202055 -388.99257 0 605700 -388.99257 -388.99257 0.11419456 0.45363386 -0.11959034 0.0085401595 -388.99257 0 605800 -388.99257 -388.99257 0.032632743 0.021410279 0.024763817 0.051724134 -388.99257 0 605900 -388.99257 -388.99257 0.0001505163 0.0015027433 0.00025748737 -0.0013086817 -388.99257 0 605995 -388.99257 -388.99257 3.0071653e-05 2.7916513e-05 3.230137e-05 2.9997076e-05 -388.99257 0 Loop time of 0.825453 on 1 procs for 731 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 = -388.985727876 -388.992571598 -388.992571598 Force two-norm initial, final = 0.762952 7.23384e-08 Force max component initial, final = 0.625246 3.91307e-08 Final line search alpha, max atom move = 1 3.91307e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69241 | 0.69241 | 0.69241 | 0.0 | 83.88 Neigh | 0.035888 | 0.035888 | 0.035888 | 0.0 | 4.35 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 2.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.10 Other | | 0.07208 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 70 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 : 605995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605995 -388.98694 -388.98694 265.58289 300.86485 55.116878 440.76695 -388.98694 0 606000 -388.98921 -388.98921 -50.069325 30.884076 -249.9621 68.870044 -388.98921 0 606100 -388.99144 -388.99144 -28.06217 -19.085207 -40.665493 -24.435809 -388.99144 0 606200 -388.99146 -388.99146 -0.5518625 -0.9067707 -0.41057333 -0.33824348 -388.99146 0 606300 -388.99146 -388.99146 -1.5124598 -0.87541179 -1.0138822 -2.6480853 -388.99146 0 606400 -388.99147 -388.99147 -0.17906409 -0.79409879 -0.44695687 0.70386338 -388.99147 0 606500 -388.99147 -388.99147 0.021606628 -0.19371412 -0.010435161 0.26896916 -388.99147 0 606600 -388.99147 -388.99147 -0.00034824586 0.00072022313 -0.010697681 0.0089327198 -388.99147 0 606700 -388.99147 -388.99147 6.8963346e-06 -8.1165267e-05 0.00015380125 -5.1946984e-05 -388.99147 0 606800 -388.99147 -388.99147 5.1136815e-08 2.3237316e-07 -1.0889994e-08 -6.8072721e-08 -388.99147 0 606900 -388.99147 -388.99147 3.8381206e-09 4.9371068e-09 3.9496235e-09 2.6276315e-09 -388.99147 0 606974 -388.99147 -388.99147 9.623272e-09 1.2180038e-08 1.3019888e-08 3.6698899e-09 -388.99147 0 Loop time of 1.09675 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986941929 -388.991466007 -388.991466007 Force two-norm initial, final = 0.664256 2.37083e-11 Force max component initial, final = 0.533839 1.57824e-11 Final line search alpha, max atom move = 1 1.57824e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92143 | 0.92143 | 0.92143 | 0.0 | 84.01 Neigh | 0.047744 | 0.047744 | 0.047744 | 0.0 | 4.35 Comm | 0.031723 | 0.031723 | 0.031723 | 0.0 | 2.89 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.10 Other | | 0.09457 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 606974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606974 -388.99436 -388.99436 206.89279 250.66998 33.064115 336.94427 -388.99436 0 607000 -388.99647 -388.99647 -32.94987 -47.745014 -24.45904 -26.645555 -388.99647 0 607100 -388.99677 -388.99677 0.10840004 0.97253568 -1.1458144 0.49847881 -388.99677 0 607200 -388.99677 -388.99677 0.54487823 0.52364586 0.52334409 0.58764474 -388.99677 0 607300 -388.99677 -388.99677 -0.040745414 -0.044217238 0.0013114171 -0.079330421 -388.99677 0 607400 -388.99677 -388.99677 -1.7453903e-05 0.00010574458 -0.00010750014 -5.0606149e-05 -388.99677 0 607443 -388.99677 -388.99677 1.7273273e-05 -4.6303512e-05 -4.6159911e-05 0.00014428324 -388.99677 0 Loop time of 0.556782 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 = -388.99436341 -388.996771141 -388.996771141 Force two-norm initial, final = 0.520211 1.93269e-07 Force max component initial, final = 0.408348 1.7486e-07 Final line search alpha, max atom move = 1 1.7486e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 81.92 Neigh | 0.0358 | 0.0358 | 0.0358 | 0.0 | 6.43 Comm | 0.016562 | 0.016562 | 0.016562 | 0.0 | 2.97 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.09 Other | | 0.04768 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 70 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 : 607443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607443 -389.00249 -389.00249 139.04286 181.71616 12.967834 222.4446 -389.00249 0 607500 -389.00343 -389.00343 37.68464 33.625867 47.753423 31.674631 -389.00343 0 607600 -389.00346 -389.00346 -0.58119787 0.53649751 0.0022385033 -2.2823296 -389.00346 0 607700 -389.00346 -389.00346 -0.95719552 -0.9683792 0.85633971 -2.7595471 -389.00346 0 607800 -389.00346 -389.00346 -0.18763319 2.0990425 -1.8723363 -0.78960579 -389.00346 0 607900 -389.00346 -389.00346 -0.030757186 -0.0038259761 -0.11538403 0.026938449 -389.00346 0 608000 -389.00346 -389.00346 -0.063532428 -0.034767939 -0.096113478 -0.059715868 -389.00346 0 608100 -389.00346 -389.00346 -0.0088910855 -0.028491666 -0.015700018 0.017518427 -389.00346 0 608200 -389.00346 -389.00346 0.00011959699 0.00010136118 -0.0005265867 0.00078401649 -389.00346 0 608278 -389.00346 -389.00346 -0.0021189726 -0.0025320047 -0.001585437 -0.002239476 -389.00346 0 Loop time of 0.925173 on 1 procs for 835 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 = -389.002492247 -389.003461983 -389.003461983 Force two-norm initial, final = 0.354267 4.542e-06 Force max component initial, final = 0.269705 3.07038e-06 Final line search alpha, max atom move = 1 3.07038e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79993 | 0.79993 | 0.79993 | 0.0 | 86.46 Neigh | 0.015942 | 0.015942 | 0.015942 | 0.0 | 1.72 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 2.79 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.08237 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 608278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608278 -389.00793 -389.00793 67.534889 101.91079 -5.2336216 105.9275 -389.00793 0 608300 -389.0081 -389.0081 7.6281142 -5.7601237 25.835263 2.8092032 -389.0081 0 608400 -389.00813 -389.00813 0.18938422 -4.4601815 2.6261824 2.4021518 -389.00813 0 608500 -389.00814 -389.00814 1.0247091 0.69056327 1.4620312 0.9215329 -389.00814 0 608600 -389.00814 -389.00814 -0.0018026698 -0.025339989 0.024442924 -0.0045109442 -389.00814 0 608700 -389.00814 -389.00814 1.4484758e-06 1.4496895e-05 -8.4357613e-06 -1.7157063e-06 -389.00814 0 608800 -389.00814 -389.00814 1.4694477e-06 1.3464142e-06 1.1807815e-06 1.8811474e-06 -389.00814 0 608900 -389.00814 -389.00814 1.1559635e-07 -7.4013221e-08 1.8189572e-07 2.3890655e-07 -389.00814 0 608953 -389.00814 -389.00814 7.74436e-09 7.599689e-09 7.0869035e-09 8.5464876e-09 -389.00814 0 Loop time of 0.720946 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007932047 -389.008135811 -389.008135811 Force two-norm initial, final = 0.180619 1.93786e-11 Force max component initial, final = 0.128469 1.03653e-11 Final line search alpha, max atom move = 1 1.03653e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61831 | 0.61831 | 0.61831 | 0.0 | 85.76 Neigh | 0.018924 | 0.018924 | 0.018924 | 0.0 | 2.62 Comm | 0.020277 | 0.020277 | 0.020277 | 0.0 | 2.81 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.06256 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 608953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608953 -389.00908 -389.00908 -3.8733199 18.316559 -21.685999 -8.2505193 -389.00908 0 609000 -389.00909 -389.00909 0.39111337 0.54511724 0.496047 0.13217587 -389.00909 0 609100 -389.00909 -389.00909 -0.03256732 -0.045248974 -0.020464576 -0.031988411 -389.00909 0 609200 -389.00909 -389.00909 -0.0079244017 -0.0045053971 -0.013416613 -0.0058511946 -389.00909 0 609257 -389.00909 -389.00909 0.0001304115 -2.6009262e-06 0.00010315807 0.00029067736 -389.00909 0 Loop time of 0.330817 on 1 procs for 304 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 = -389.009084339 -389.009088657 -389.009088657 Force two-norm initial, final = 0.0361564 5.46174e-07 Force max component initial, final = 0.0263042 3.5258e-07 Final line search alpha, max atom move = 1 3.5258e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29158 | 0.29158 | 0.29158 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089946 | 0.0089946 | 0.0089946 | 0.0 | 2.72 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.11 Other | | 0.02983 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 609257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609257 -389.00597 -389.00597 -73.093407 -64.447038 -37.465328 -117.36786 -389.00597 0 609300 -389.00625 -389.00625 -9.004008 -7.3595692 -8.0720273 -11.580427 -389.00625 0 609400 -389.00628 -389.00628 -0.080912061 0.19356653 -0.68628388 0.24998117 -389.00628 0 609500 -389.00628 -389.00628 -0.017034212 -0.036815126 -0.011495458 -0.0027920524 -389.00628 0 609600 -389.00628 -389.00628 -1.6303186e-05 -0.00066037046 -0.00069626443 0.0013077253 -389.00628 0 609667 -389.00628 -389.00628 -6.4345801e-06 -6.57228e-06 -6.5589125e-06 -6.1725479e-06 -389.00628 0 Loop time of 0.439268 on 1 procs for 410 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 = -389.005974197 -389.006275173 -389.006275173 Force two-norm initial, final = 0.172528 1.64172e-08 Force max component initial, final = 0.142361 7.97078e-09 Final line search alpha, max atom move = 1 7.97078e-09 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37166 | 0.37166 | 0.37166 | 0.0 | 84.61 Neigh | 0.017415 | 0.017415 | 0.017415 | 0.0 | 3.96 Comm | 0.012528 | 0.012528 | 0.012528 | 0.0 | 2.85 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.09 Other | | 0.03717 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 609667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609667 -389.0002 -389.0002 -140.15738 -143.39614 -53.337118 -223.73887 -389.0002 0 609700 -389.00121 -389.00121 9.6812676 8.3248418 11.191648 9.5273132 -389.00121 0 609800 -389.0013 -389.0013 -2.136748 -7.393782 -0.11798332 1.1015214 -389.0013 0 609900 -389.00131 -389.00131 -0.2262177 -0.34171139 0.073184948 -0.41012665 -389.00131 0 610000 -389.00131 -389.00131 -0.16854203 0.078199541 -0.33690564 -0.24691998 -389.00131 0 610100 -389.00131 -389.00131 -0.055689792 0.21486319 -0.069088362 -0.3128442 -389.00131 0 610166 -389.00131 -389.00131 0.041428734 0.044987808 0.033838704 0.04545969 -389.00131 0 Loop time of 0.609619 on 1 procs for 499 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 = -389.000196633 -389.001306144 -389.001306144 Force two-norm initial, final = 0.335707 8.87994e-05 Force max component initial, final = 0.271342 5.51312e-05 Final line search alpha, max atom move = 1 5.51312e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49819 | 0.49819 | 0.49819 | 0.0 | 81.72 Neigh | 0.040601 | 0.040601 | 0.040601 | 0.0 | 6.66 Comm | 0.018273 | 0.018273 | 0.018273 | 0.0 | 3.00 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.09 Other | | 0.0519 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 78 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 : 610166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610166 -388.99501 -388.99501 -204.33187 -214.1627 -69.667523 -329.1654 -388.99501 0 610200 -388.99725 -388.99725 -26.022262 31.640079 -86.266119 -23.440746 -388.99725 0 610300 -388.99752 -388.99752 4.9997677 10.398064 2.5777498 2.0234893 -388.99752 0 610400 -388.99754 -388.99754 -0.84151996 -1.141659 -0.30107546 -1.0818255 -388.99754 0 610500 -388.99754 -388.99754 -0.38105513 -0.18369567 -0.36067221 -0.5987975 -388.99754 0 610600 -388.99754 -388.99754 -0.044512245 0.0047948285 -0.078880628 -0.059450934 -388.99754 0 610700 -388.99754 -388.99754 0.044197613 0.064971414 -5.3927459e-05 0.067675352 -388.99754 0 610712 -388.99754 -388.99754 0.032924035 0.03427006 0.041246283 0.023255764 -388.99754 0 Loop time of 0.669837 on 1 procs for 546 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 = -388.995013953 -388.997538367 -388.997538367 Force two-norm initial, final = 0.49391 7.3232e-05 Force max component initial, final = 0.399082 4.99793e-05 Final line search alpha, max atom move = 1 4.99793e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53769 | 0.53769 | 0.53769 | 0.0 | 80.27 Neigh | 0.053783 | 0.053783 | 0.053783 | 0.0 | 8.03 Comm | 0.021226 | 0.021226 | 0.021226 | 0.0 | 3.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.10 Other | | 0.05637 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 102 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 : 610712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610712 -388.99543 -388.99543 -265.11785 -273.37352 -87.563363 -434.41667 -388.99543 0 610800 -388.99994 -388.99994 -2.6487981 -9.8471695 4.1429998 -2.2422247 -388.99994 0 610900 -389.00006 -389.00006 1.2537082 0.61412082 2.3062936 0.84071002 -389.00006 0 611000 -389.00006 -389.00006 0.83918767 2.3751483 1.0763752 -0.93396049 -389.00006 0 611100 -389.00007 -389.00007 -0.15457575 0.040421404 -0.87374199 0.36959333 -389.00007 0 611200 -389.00007 -389.00007 -0.0031216341 -0.0095711291 -8.6141324e-05 0.00029236816 -389.00007 0 611300 -389.00007 -389.00007 6.4187577e-06 6.8281237e-06 1.5124349e-05 -2.6961998e-06 -389.00007 0 611400 -389.00007 -389.00007 -1.717472e-05 -1.5741205e-05 -1.9784319e-05 -1.5998635e-05 -389.00007 0 611459 -389.00007 -389.00007 2.6386203e-07 -2.0084248e-07 7.1472742e-07 2.7770114e-07 -389.00007 0 Loop time of 0.843549 on 1 procs for 747 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 = -388.995428096 -389.000065576 -389.000065576 Force two-norm initial, final = 0.645092 1.02426e-09 Force max component initial, final = 0.526449 8.65479e-10 Final line search alpha, max atom move = 1 8.65479e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70392 | 0.70392 | 0.70392 | 0.0 | 83.45 Neigh | 0.04199 | 0.04199 | 0.04199 | 0.0 | 4.98 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 2.94 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.10 Other | | 0.07182 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 79 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 : 611459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611459 -389.00791 -389.00791 -319.5773 -315.54118 -107.30657 -535.88415 -389.00791 0 611500 -389.01424 -389.01424 20.889731 18.577025 16.73124 27.360927 -389.01424 0 611600 -389.01519 -389.01519 2.6845709 4.1646773 0.98325383 2.9057815 -389.01519 0 611700 -389.01519 -389.01519 -0.2352576 0.12454348 -0.36086313 -0.46945316 -389.01519 0 611798 -389.01519 -389.01519 0.027505671 0.025273534 0.030400555 0.026842925 -389.01519 0 Loop time of 0.409577 on 1 procs for 339 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 = -389.007906641 -389.015193198 -389.015193198 Force two-norm initial, final = 0.782398 6.61255e-05 Force max component initial, final = 0.649002 3.67824e-05 Final line search alpha, max atom move = 1 3.67824e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31959 | 0.31959 | 0.31959 | 0.0 | 78.03 Neigh | 0.043948 | 0.043948 | 0.043948 | 0.0 | 10.73 Comm | 0.013061 | 0.013061 | 0.013061 | 0.0 | 3.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.08 Other | | 0.03257 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 88 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 : 611798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611798 -389.03898 -389.03898 -359.36097 -332.30236 -125.89065 -619.8899 -389.03898 0 611800 -389.03928 -389.03928 -37.134376 -51.672578 -108.1015 48.37095 -389.03928 0 611900 -389.04845 -389.04845 -17.7813 -21.625004 -10.64924 -21.069656 -389.04845 0 612000 -389.04861 -389.04861 2.0799066 2.2293147 2.0427034 1.9677017 -389.04861 0 612100 -389.04862 -389.04862 2.2598923 2.4887481 1.8077767 2.4831521 -389.04862 0 612200 -389.04862 -389.04862 0.044786904 0.080638774 0.048188408 0.005533528 -389.04862 0 612300 -389.04862 -389.04862 0.010145614 -0.055050852 -0.035376796 0.12086449 -389.04862 0 612400 -389.04862 -389.04862 -0.015939965 -0.028415778 -0.041999944 0.022595826 -389.04862 0 612500 -389.04862 -389.04862 0.005523234 0.0023898239 0.0038962065 0.010283672 -389.04862 0 612560 -389.04862 -389.04862 0.010667766 0.011243771 0.010849125 0.0099104022 -389.04862 0 Loop time of 0.869395 on 1 procs for 762 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 = -389.038979695 -389.048616442 -389.048616442 Force two-norm initial, final = 0.886704 2.23943e-05 Force max component initial, final = 0.750135 1.35952e-05 Final line search alpha, max atom move = 1 1.35952e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72288 | 0.72288 | 0.72288 | 0.0 | 83.15 Neigh | 0.046974 | 0.046974 | 0.046974 | 0.0 | 5.40 Comm | 0.025217 | 0.025217 | 0.025217 | 0.0 | 2.90 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.09 Other | | 0.07335 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 612560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612560 -389.09189 -389.09189 -374.90999 -317.9998 -138.55846 -668.1717 -389.09189 0 612600 -389.10081 -389.10081 42.867731 34.855158 43.660512 50.087522 -389.10081 0 612700 -389.10237 -389.10237 27.330728 14.232141 34.475267 33.284775 -389.10237 0 612800 -389.1024 -389.1024 0.20268069 2.0115075 0.75561699 -2.1590824 -389.1024 0 612900 -389.10241 -389.10241 0.12533819 0.029968451 0.11119527 0.23485084 -389.10241 0 613000 -389.10241 -389.10241 0.07032016 0.2155873 -0.051110815 0.046483999 -389.10241 0 613100 -389.10241 -389.10241 0.014692845 0.018604419 -0.010885902 0.036360017 -389.10241 0 613200 -389.10241 -389.10241 0.0091742397 -0.0019519617 0.06173882 -0.032264139 -389.10241 0 613300 -389.10241 -389.10241 -7.535478e-05 0.0010352018 -0.034945482 0.033684216 -389.10241 0 613400 -389.10241 -389.10241 -1.436298e-05 -0.00013147232 -1.3871949e-05 0.00010225533 -389.10241 0 613500 -389.10241 -389.10241 1.0678249e-05 1.5212377e-05 3.3152355e-05 -1.6329986e-05 -389.10241 0 613588 -389.10241 -389.10241 -2.6871612e-09 -2.6323647e-09 -1.4674662e-08 9.2455428e-09 -389.10241 0 Loop time of 1.17399 on 1 procs for 1028 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 = -389.091885446 -389.102405812 -389.102405812 Force two-norm initial, final = 0.935276 1.39415e-10 Force max component initial, final = 0.807818 3.48254e-11 Final line search alpha, max atom move = 1 3.48254e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98067 | 0.98067 | 0.98067 | 0.0 | 83.53 Neigh | 0.058423 | 0.058423 | 0.058423 | 0.0 | 4.98 Comm | 0.034159 | 0.034159 | 0.034159 | 0.0 | 2.91 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.10 Other | | 0.09935 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613588 -389.16363 -389.16363 -362.50648 -275.45812 -141.57905 -670.48227 -389.16363 0 613600 -389.17013 -389.17013 -31.920202 -62.164674 -38.532579 4.9366473 -389.17013 0 613700 -389.17307 -389.17307 2.2538824 -5.3918111 9.6238193 2.5296389 -389.17307 0 613800 -389.1732 -389.1732 -0.54323615 -0.66394477 -0.85665053 -0.10911315 -389.1732 0 613900 -389.1732 -389.1732 -0.25963371 0.085703649 -0.47543657 -0.38916821 -389.1732 0 614000 -389.1732 -389.1732 0.038629221 -0.060703244 -0.01391451 0.19050542 -389.1732 0 614100 -389.1732 -389.1732 0.045698486 0.0019786033 0.11022075 0.02489611 -389.1732 0 614200 -389.1732 -389.1732 0.00036315628 0.006419582 -0.0045490893 -0.00078102392 -389.1732 0 614237 -389.1732 -389.1732 0.00016341809 -0.00014012515 -0.00055119472 0.0011815741 -389.1732 0 Loop time of 0.755368 on 1 procs for 649 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 = -389.163632517 -389.17320259 -389.17320259 Force two-norm initial, final = 0.918301 3.47972e-06 Force max component initial, final = 0.809864 1.42739e-06 Final line search alpha, max atom move = 1 1.42739e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61507 | 0.61507 | 0.61507 | 0.0 | 81.43 Neigh | 0.05447 | 0.05447 | 0.05447 | 0.0 | 7.21 Comm | 0.022839 | 0.022839 | 0.022839 | 0.0 | 3.02 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.06214 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 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 : 614237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614237 -389.24576 -389.24576 -326.58864 -216.85344 -133.78445 -629.12805 -389.24576 0 614300 -389.25288 -389.25288 -52.651069 -35.953102 -76.174165 -45.825941 -389.25288 0 614400 -389.25322 -389.25322 1.5682365 1.0654287 2.2950664 1.3442142 -389.25322 0 614500 -389.25322 -389.25322 0.79302708 0.4688975 0.70736167 1.2028221 -389.25322 0 614600 -389.25323 -389.25323 0.16209778 0.32886307 0.72043244 -0.56300217 -389.25323 0 614700 -389.25323 -389.25323 0.16986439 -0.23172544 0.50140029 0.23991832 -389.25323 0 614800 -389.25323 -389.25323 0.1097766 -0.047601527 -0.10203504 0.47896637 -389.25323 0 614900 -389.25323 -389.25323 0.029323965 0.05971396 0.081506615 -0.05324868 -389.25323 0 615000 -389.25323 -389.25323 0.012193833 0.01037407 0.012322482 0.013884945 -389.25323 0 615100 -389.25323 -389.25323 0.0048566284 0.0034456511 0.0056183505 0.0055058837 -389.25323 0 615200 -389.25323 -389.25323 0.0018508322 0.0023060113 0.00053931142 0.0027071738 -389.25323 0 615300 -389.25323 -389.25323 6.5352107e-08 -1.0913859e-06 2.9805143e-06 -1.6930721e-06 -389.25323 0 615400 -389.25323 -389.25323 2.9552762e-09 -1.6557912e-08 4.7009973e-09 2.0722743e-08 -389.25323 0 615471 -389.25323 -389.25323 -9.0103352e-10 -6.3085344e-10 1.4118539e-09 -3.484101e-09 -389.25323 0 Loop time of 1.35648 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245759236 -389.253225635 -389.253225635 Force two-norm initial, final = 0.844123 1.05834e-11 Force max component initial, final = 0.759284 4.20561e-12 Final line search alpha, max atom move = 1 4.20561e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 84.29 Neigh | 0.058901 | 0.058901 | 0.058901 | 0.0 | 4.34 Comm | 0.038968 | 0.038968 | 0.038968 | 0.0 | 2.87 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.10 Other | | 0.1137 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 122 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 : 615471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615471 -389.32781 -389.32781 -276.92131 -158.23417 -116.9287 -555.60107 -389.32781 0 615500 -389.33201 -389.33201 32.316345 31.033079 25.267586 40.64837 -389.33201 0 615600 -389.33291 -389.33291 -8.4831061 -80.78254 57.10788 -1.7746578 -389.33291 0 615700 -389.33293 -389.33293 1.6085988 2.0636356 1.7689013 0.99325947 -389.33293 0 615800 -389.33293 -389.33293 0.30142765 0.86697934 0.027556005 0.0097476063 -389.33293 0 615900 -389.33293 -389.33293 -0.56134549 -0.58132676 -0.43922624 -0.66348347 -389.33293 0 616000 -389.33293 -389.33293 -0.019622439 -0.019141631 -0.029681317 -0.010044368 -389.33293 0 616100 -389.33293 -389.33293 -0.0037104946 -0.00057639781 -0.0066268619 -0.0039282241 -389.33293 0 616200 -389.33293 -389.33293 0.0083478428 0.0079807831 0.0080305464 0.0090321991 -389.33293 0 616300 -389.33293 -389.33293 3.26367e-08 3.0500236e-08 -1.0344816e-07 1.7085802e-07 -389.33293 0 616373 -389.33293 -389.33293 -9.0340964e-08 -1.1894182e-07 -6.9952225e-08 -8.2128845e-08 -389.33293 0 Loop time of 1.03372 on 1 procs for 902 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 = -389.32780772 -389.332932267 -389.332932267 Force two-norm initial, final = 0.732329 1.95495e-10 Force max component initial, final = 0.670091 1.43354e-10 Final line search alpha, max atom move = 1 1.43354e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86695 | 0.86695 | 0.86695 | 0.0 | 83.87 Neigh | 0.048515 | 0.048515 | 0.048515 | 0.0 | 4.69 Comm | 0.029603 | 0.029603 | 0.029603 | 0.0 | 2.86 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.11 Other | | 0.08736 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 98 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 : 616373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616373 -389.40034 -389.40034 -223.02996 -111.94138 -94.089243 -463.05924 -389.40034 0 616400 -389.40288 -389.40288 16.165992 5.6265028 3.9639462 38.907526 -389.40288 0 616500 -389.40344 -389.40344 7.7727421 8.8537889 5.7320686 8.7323689 -389.40344 0 616600 -389.40345 -389.40345 0.85288389 0.97102512 0.68059792 0.90702862 -389.40345 0 616700 -389.40345 -389.40345 0.63802322 1.0003976 -0.029634246 0.9433063 -389.40345 0 616800 -389.40345 -389.40345 -0.047035684 0.064625563 -0.56099615 0.35526353 -389.40345 0 616900 -389.40345 -389.40345 0.0018450427 0.0052752057 -0.0031610068 0.0034209294 -389.40345 0 617000 -389.40345 -389.40345 0.0029917459 0.0044695238 0.0029059195 0.0015997943 -389.40345 0 617100 -389.40345 -389.40345 3.0790849e-06 4.1859346e-06 4.510916e-06 5.4040419e-07 -389.40345 0 617200 -389.40345 -389.40345 -2.4329758e-08 -1.0250577e-08 -2.5326143e-08 -3.7412555e-08 -389.40345 0 617285 -389.40345 -389.40345 -3.8691802e-10 4.8812868e-11 -2.5068933e-09 1.2973264e-09 -389.40345 0 Loop time of 1.04033 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 = -389.40033761 -389.403449903 -389.403449903 Force two-norm initial, final = 0.601872 5.56382e-12 Force max component initial, final = 0.558186 3.02061e-12 Final line search alpha, max atom move = 1 3.02061e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86621 | 0.86621 | 0.86621 | 0.0 | 83.26 Neigh | 0.055229 | 0.055229 | 0.055229 | 0.0 | 5.31 Comm | 0.03057 | 0.03057 | 0.03057 | 0.0 | 2.94 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.09 Other | | 0.08717 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617285 -389.4564 -389.4564 -170.52141 -82.908664 -68.416587 -360.23898 -389.4564 0 617300 -389.45764 -389.45764 -8.6686188 -4.1775921 -34.222662 12.394398 -389.45764 0 617400 -389.45799 -389.45799 -7.8561248 -3.3894471 -3.244415 -16.934512 -389.45799 0 617500 -389.458 -389.458 -5.3559132 -7.7960319 -8.1582646 -0.11344307 -389.458 0 617600 -389.45801 -389.45801 -2.1842801 -3.5532774 0.12163622 -3.1211992 -389.45801 0 617700 -389.45802 -389.45802 1.578399 -0.78419399 1.6003713 3.9190198 -389.45802 0 617800 -389.45802 -389.45802 1.3137462 0.45941738 2.1637204 1.3181007 -389.45802 0 617900 -389.45802 -389.45802 0.74598857 1.1722463 -0.005102432 1.0708218 -389.45802 0 618000 -389.45802 -389.45802 -0.15163994 -0.2658667 -0.12464493 -0.064408199 -389.45802 0 618100 -389.45802 -389.45802 0.01484833 0.015195053 0.015996653 0.013353283 -389.45802 0 618200 -389.45802 -389.45802 0.0014248696 0.0014309005 0.0013307633 0.0015129451 -389.45802 0 618300 -389.45802 -389.45802 0.00022467648 0.00018426015 0.00038313859 0.00010663069 -389.45802 0 618338 -389.45802 -389.45802 1.6497155e-05 -3.9989585e-05 5.0398096e-05 3.9082953e-05 -389.45802 0 Loop time of 1.20789 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 = -389.456401402 -389.458020099 -389.458020099 Force two-norm initial, final = 0.463958 1.32653e-07 Force max component initial, final = 0.434073 6.07085e-08 Final line search alpha, max atom move = 1 6.07085e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0108 | 1.0108 | 1.0108 | 0.0 | 83.68 Neigh | 0.057978 | 0.057978 | 0.057978 | 0.0 | 4.80 Comm | 0.034924 | 0.034924 | 0.034924 | 0.0 | 2.89 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.10 Other | | 0.1027 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 118 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 : 618338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618338 -389.49178 -389.49178 -118.18533 -63.173211 -42.494741 -248.88803 -389.49178 0 618400 -389.49238 -389.49238 -11.905432 2.2797773 -17.234362 -20.761711 -389.49238 0 618500 -389.49242 -389.49242 0.016573515 -0.10340391 0.060283503 0.092840956 -389.49242 0 618600 -389.49242 -389.49242 0.12021339 0.030218875 0.20200171 0.12841958 -389.49242 0 618700 -389.49242 -389.49242 0.0057320044 0.028104391 -0.0043703978 -0.0065379799 -389.49242 0 618800 -389.49242 -389.49242 -0.0012051042 -0.0012448498 -0.0011820497 -0.0011884131 -389.49242 0 618900 -389.49242 -389.49242 1.150099e-06 1.3002717e-06 1.3697696e-06 7.8025574e-07 -389.49242 0 619000 -389.49242 -389.49242 -4.429702e-09 -9.8018454e-09 2.7683561e-09 -6.2556168e-09 -389.49242 0 619035 -389.49242 -389.49242 7.8198738e-09 6.0872243e-09 9.7317366e-09 7.6406605e-09 -389.49242 0 Loop time of 0.829576 on 1 procs for 697 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 = -389.491779736 -389.492418582 -389.492418582 Force two-norm initial, final = 0.3192 1.71845e-11 Force max component initial, final = 0.299816 1.17205e-11 Final line search alpha, max atom move = 1 1.17205e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70126 | 0.70126 | 0.70126 | 0.0 | 84.53 Neigh | 0.031349 | 0.031349 | 0.031349 | 0.0 | 3.78 Comm | 0.023505 | 0.023505 | 0.023505 | 0.0 | 2.83 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.10 Other | | 0.07245 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 619035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619035 -389.50485 -389.50485 -65.893877 -43.745109 -18.77973 -135.15679 -389.50485 0 619100 -389.50498 -389.50498 5.2933672 7.7937392 3.4226202 4.663742 -389.50498 0 619200 -389.50498 -389.50498 1.1316075 1.9438465 1.6653551 -0.21437919 -389.50498 0 619300 -389.50498 -389.50498 1.7448039 2.7458279 0.96799443 1.5205893 -389.50498 0 619400 -389.50499 -389.50499 -0.27924351 -0.52708095 0.17580019 -0.48644978 -389.50499 0 619500 -389.50499 -389.50499 -0.042494637 -0.11012372 -0.016369954 -0.00099023609 -389.50499 0 619600 -389.50499 -389.50499 -0.053814116 -0.018351536 -0.067241481 -0.07584933 -389.50499 0 619678 -389.50499 -389.50499 -0.0067939418 -0.0037315642 -0.0093938457 -0.0072564154 -389.50499 0 Loop time of 0.707422 on 1 procs for 643 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 = -389.504852905 -389.504985718 -389.504985718 Force two-norm initial, final = 0.173979 1.74139e-05 Force max component initial, final = 0.162783 1.13125e-05 Final line search alpha, max atom move = 1 1.13125e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60224 | 0.60224 | 0.60224 | 0.0 | 85.13 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 3.44 Comm | 0.020059 | 0.020059 | 0.020059 | 0.0 | 2.84 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.06003 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 619678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619678 -389.49653 -389.49653 -11.973232 -16.134753 1.4223946 -21.207338 -389.49653 0 619700 -389.49655 -389.49655 -0.049053083 0.086406275 -0.28202856 0.048463033 -389.49655 0 619800 -389.49655 -389.49655 -0.0038418885 -0.0011462997 -0.0061923432 -0.0041870228 -389.49655 0 619900 -389.49655 -389.49655 -0.00019721155 -0.00020139136 -0.00037774951 -1.2493785e-05 -389.49655 0 619903 -389.49655 -389.49655 2.9552599e-05 4.2440386e-06 9.9059064e-05 -1.4645306e-05 -389.49655 0 Loop time of 0.24695 on 1 procs for 225 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 = -389.496526793 -389.496547695 -389.496547695 Force two-norm initial, final = 0.0370365 1.47296e-07 Force max component initial, final = 0.0255397 1.19292e-07 Final line search alpha, max atom move = 1 1.19292e-07 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21443 | 0.21443 | 0.21443 | 0.0 | 86.83 Neigh | 0.0036128 | 0.0036128 | 0.0036128 | 0.0 | 1.46 Comm | 0.0068827 | 0.0068827 | 0.0068827 | 0.0 | 2.79 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.10 Other | | 0.02173 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 619903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619903 -389.46977 -389.46977 41.041896 19.006335 16.842822 87.276531 -389.46977 0 620000 -389.46999 -389.46999 -1.1031805 -0.7013514 -0.84075599 -1.767434 -389.46999 0 620100 -389.46999 -389.46999 0.13468872 0.048734125 0.19632288 0.15900917 -389.46999 0 620200 -389.46999 -389.46999 0.12329414 0.092849544 0.17632739 0.1007055 -389.46999 0 620300 -389.46999 -389.46999 -0.012182373 0.053684273 0.0040084394 -0.094239832 -389.46999 0 620400 -389.46999 -389.46999 0.0074593054 0.0031675235 0.0082493668 0.010961026 -389.46999 0 620500 -389.46999 -389.46999 5.2480265e-05 -2.9363848e-05 3.7934408e-05 0.00014887023 -389.46999 0 620600 -389.46999 -389.46999 -1.7655349e-06 -3.6991604e-06 -6.9254273e-07 -9.0490171e-07 -389.46999 0 620700 -389.46999 -389.46999 4.5756214e-11 1.2171977e-09 3.595116e-10 -1.4394407e-09 -389.46999 0 620703 -389.46999 -389.46999 8.383762e-11 -1.8284433e-09 2.9206581e-09 -8.4070193e-10 -389.46999 0 Loop time of 0.894073 on 1 procs for 800 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 = -389.469767602 -389.469987786 -389.469987786 Force two-norm initial, final = 0.119679 5.24841e-12 Force max component initial, final = 0.105105 3.51757e-12 Final line search alpha, max atom move = 1 3.51757e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7692 | 0.7692 | 0.7692 | 0.0 | 86.03 Neigh | 0.020345 | 0.020345 | 0.020345 | 0.0 | 2.28 Comm | 0.024968 | 0.024968 | 0.024968 | 0.0 | 2.79 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.09 Other | | 0.07855 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 620703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620703 -389.42914 -389.42914 88.703594 55.692223 26.729942 183.68862 -389.42914 0 620800 -389.42975 -389.42975 1.0398936 -0.10529444 2.5230575 0.70191776 -389.42975 0 620900 -389.42976 -389.42976 -0.48709598 -0.4997961 -0.725155 -0.23633684 -389.42976 0 621000 -389.42976 -389.42976 -0.86949849 -0.87546036 -1.1207598 -0.6122753 -389.42976 0 621100 -389.42976 -389.42976 0.041142316 0.040404538 0.043839379 0.039183031 -389.42976 0 621169 -389.42976 -389.42976 -0.000167756 0.0015660273 -0.0026911101 0.00062181483 -389.42976 0 Loop time of 0.545435 on 1 procs for 466 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 = -389.429139485 -389.429763552 -389.429763552 Force two-norm initial, final = 0.24465 5.72007e-06 Force max component initial, final = 0.221226 3.24173e-06 Final line search alpha, max atom move = 1 3.24173e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45681 | 0.45681 | 0.45681 | 0.0 | 83.75 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 4.51 Comm | 0.015783 | 0.015783 | 0.015783 | 0.0 | 2.89 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.10 Other | | 0.04763 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 621169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621169 -389.3802 -389.3802 128.22592 90.028126 31.663586 262.98606 -389.3802 0 621200 -389.38119 -389.38119 -70.263093 -68.394385 -57.697913 -84.696983 -389.38119 0 621300 -389.38126 -389.38126 -6.8251439 -3.3674197 -4.7562239 -12.351788 -389.38126 0 621400 -389.38128 -389.38128 -3.3073479 -1.6934617 -5.9523668 -2.2762153 -389.38128 0 621500 -389.38129 -389.38129 -3.8106967 -6.2864214 -1.6403101 -3.5053586 -389.38129 0 621600 -389.38131 -389.38131 0.22775221 0.46161719 0.55812854 -0.33648912 -389.38131 0 621700 -389.38131 -389.38131 -0.0028435043 -0.010499412 0.0072026201 -0.0052337208 -389.38131 0 621800 -389.38131 -389.38131 -4.8553637e-05 0.00059728002 -0.00048478429 -0.00025815664 -389.38131 0 621900 -389.38131 -389.38131 2.1363172e-08 8.5567286e-06 -1.3446368e-06 -7.1480023e-06 -389.38131 0 622000 -389.38131 -389.38131 -7.5063766e-10 -1.5040699e-08 2.4632074e-08 -1.1843288e-08 -389.38131 0 622026 -389.38131 -389.38131 9.1120284e-10 3.5759699e-09 -1.7893672e-09 9.4700583e-10 -389.38131 0 Loop time of 0.985529 on 1 procs for 857 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 = -389.38019687 -389.381305548 -389.381305548 Force two-norm initial, final = 0.349078 7.49498e-12 Force max component initial, final = 0.316774 4.30821e-12 Final line search alpha, max atom move = 1 4.30821e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80764 | 0.80764 | 0.80764 | 0.0 | 81.95 Neigh | 0.06576 | 0.06576 | 0.06576 | 0.0 | 6.67 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 2.97 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.10 Other | | 0.08168 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622026 -389.32878 -389.32878 158.40471 119.27535 33.090502 322.84826 -389.32878 0 622100 -389.3303 -389.3303 -18.724492 3.9988108 -4.2398206 -55.932466 -389.3303 0 622200 -389.33033 -389.33033 -1.2200414 -1.1851432 -1.117826 -1.3571549 -389.33033 0 622300 -389.33033 -389.33033 -3.6999423 -2.1959939 -5.3475061 -3.5563268 -389.33033 0 622400 -389.33033 -389.33033 -0.24189017 -0.22389988 -0.2921112 -0.20965943 -389.33033 0 622500 -389.33034 -389.33034 -0.042569756 -0.0020362602 -0.072936624 -0.052736385 -389.33034 0 622600 -389.33034 -389.33034 -0.0038980023 0.0057284803 -0.01375264 -0.0036698469 -389.33034 0 622700 -389.33034 -389.33034 -0.00021386069 0.00099842323 -0.0016059798 -3.402546e-05 -389.33034 0 622800 -389.33034 -389.33034 -1.2993452e-08 8.66711e-08 -1.206201e-07 -5.0313524e-09 -389.33034 0 622900 -389.33034 -389.33034 -4.253689e-09 -1.3963204e-08 5.0460069e-10 6.9753687e-10 -389.33034 0 622933 -389.33034 -389.33034 2.0283416e-10 6.5020034e-09 -3.1184229e-09 -2.775078e-09 -389.33034 0 Loop time of 1.02606 on 1 procs for 907 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 = -389.328784377 -389.330335715 -389.330335715 Force two-norm initial, final = 0.428587 1.21135e-11 Force max component initial, final = 0.388964 7.8353e-12 Final line search alpha, max atom move = 1 7.8353e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86778 | 0.86778 | 0.86778 | 0.0 | 84.57 Neigh | 0.039866 | 0.039866 | 0.039866 | 0.0 | 3.89 Comm | 0.029181 | 0.029181 | 0.029181 | 0.0 | 2.84 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.10 Other | | 0.08803 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 78 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 : 622933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622933 -389.28033 -389.28033 177.2872 139.93324 32.160106 359.76825 -389.28033 0 623000 -389.28207 -389.28207 -5.8831017 -5.9342867 -12.440858 0.72583974 -389.28207 0 623100 -389.28215 -389.28215 0.43486292 0.26715716 0.3311948 0.7062368 -389.28215 0 623200 -389.28215 -389.28215 -0.02489681 -0.034949631 -0.080978526 0.041237727 -389.28215 0 623300 -389.28215 -389.28215 0.0004472418 0.00097320354 0.0027346395 -0.0023661177 -389.28215 0 623400 -389.28215 -389.28215 5.9656338e-05 -9.0252742e-05 -0.00041100823 0.00068022999 -389.28215 0 623488 -389.28215 -389.28215 2.0635789e-07 -1.4933e-06 3.495563e-06 -1.3831893e-06 -389.28215 0 Loop time of 0.652149 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280325022 -389.282149601 -389.282149601 Force two-norm initial, final = 0.477807 5.08099e-09 Force max component initial, final = 0.433566 4.2149e-09 Final line search alpha, max atom move = 1 4.2149e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53715 | 0.53715 | 0.53715 | 0.0 | 82.37 Neigh | 0.038623 | 0.038623 | 0.038623 | 0.0 | 5.92 Comm | 0.019362 | 0.019362 | 0.019362 | 0.0 | 2.97 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.05623 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 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 : 623488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623488 -389.23911 -389.23911 182.69101 147.89661 29.977341 370.19908 -389.23911 0 623500 -389.24031 -389.24031 -95.020635 -76.951611 -96.248983 -111.86131 -389.24031 0 623600 -389.24093 -389.24093 -1.9192358 -5.7280946 2.5014743 -2.5310871 -389.24093 0 623700 -389.24094 -389.24094 0.31309656 -0.82968689 -0.16189257 1.9308692 -389.24094 0 623800 -389.24094 -389.24094 -0.33502932 0.055259602 -0.67743504 -0.38291252 -389.24094 0 623900 -389.24094 -389.24094 -0.0066303121 -0.0069623237 -0.0064471107 -0.006481502 -389.24094 0 624000 -389.24094 -389.24094 4.5613177e-05 0.00013801791 2.4380796e-05 -2.5559179e-05 -389.24094 0 624004 -389.24094 -389.24094 -7.3191234e-07 -0.0001008619 3.3905719e-05 6.4760441e-05 -389.24094 0 Loop time of 0.579108 on 1 procs for 516 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 = -389.239114811 -389.240936757 -389.240936757 Force two-norm initial, final = 0.491092 1.67833e-07 Force max component initial, final = 0.446283 1.2162e-07 Final line search alpha, max atom move = 1 1.2162e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49185 | 0.49185 | 0.49185 | 0.0 | 84.93 Neigh | 0.020181 | 0.020181 | 0.020181 | 0.0 | 3.48 Comm | 0.016416 | 0.016416 | 0.016416 | 0.0 | 2.83 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 624004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624004 -389.20782 -389.20782 172.78593 139.1134 27.367234 351.87716 -389.20782 0 624100 -389.20932 -389.20932 -1.1971869 -1.2506413 -1.1583513 -1.1825682 -389.20932 0 624200 -389.20933 -389.20933 -0.086161619 -0.014193821 -0.15131237 -0.092978668 -389.20933 0 624300 -389.20933 -389.20933 -0.05937374 -0.037032938 -0.019828358 -0.12125992 -389.20933 0 624400 -389.20933 -389.20933 0.00061270153 0.00025943067 0.00055862091 0.001020053 -389.20933 0 624436 -389.20933 -389.20933 -0.00058902348 -0.00065480969 -0.00067779322 -0.00043446752 -389.20933 0 Loop time of 0.513686 on 1 procs for 432 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 = -389.207817285 -389.209329182 -389.209329182 Force two-norm initial, final = 0.464264 1.49553e-06 Force max component initial, final = 0.424345 8.1785e-07 Final line search alpha, max atom move = 1 8.1785e-07 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41183 | 0.41183 | 0.41183 | 0.0 | 80.17 Neigh | 0.043706 | 0.043706 | 0.043706 | 0.0 | 8.51 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04178 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 80 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 : 624436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624436 -389.18736 -389.18736 147.03354 110.98032 24.607199 305.51311 -389.18736 0 624500 -389.18832 -389.18832 -1.8860555 -8.614288 1.2701037 1.6860179 -389.18832 0 624600 -389.18835 -389.18835 0.19539915 -2.0971709 1.4133379 1.2700304 -389.18835 0 624700 -389.18835 -389.18835 0.18195923 0.34680509 0.2472761 -0.048203508 -389.18835 0 624800 -389.18835 -389.18835 -0.010518073 -0.017099741 -0.032897946 0.018443467 -389.18835 0 624900 -389.18835 -389.18835 0.012377001 -0.0053850159 0.038293785 0.0042222344 -389.18835 0 625000 -389.18835 -389.18835 0.024688644 0.050566911 -0.0090886791 0.032587699 -389.18835 0 625100 -389.18835 -389.18835 -0.012663708 -0.031291793 0.005814377 -0.012513707 -389.18835 0 625200 -389.18835 -389.18835 0.0023782813 -0.0042730952 0.0057693493 0.0056385897 -389.18835 0 625300 -389.18835 -389.18835 5.1755285e-06 2.140236e-05 -3.7065615e-05 3.118984e-05 -389.18835 0 625400 -389.18835 -389.18835 5.2630901e-08 4.852149e-08 6.9209696e-08 4.0161516e-08 -389.18835 0 625500 -389.18835 -389.18835 2.8530125e-08 3.7616845e-08 4.0045778e-08 7.9277515e-09 -389.18835 0 625519 -389.18835 -389.18835 8.7509153e-10 -3.3684952e-09 6.9672898e-09 -9.7351998e-10 -389.18835 0 Loop time of 1.22669 on 1 procs for 1083 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 = -389.187357634 -389.188347683 -389.188347683 Force two-norm initial, final = 0.397407 1.06415e-11 Force max component initial, final = 0.368558 8.40908e-12 Final line search alpha, max atom move = 1 8.40908e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 85.02 Neigh | 0.041184 | 0.041184 | 0.041184 | 0.0 | 3.36 Comm | 0.034674 | 0.034674 | 0.034674 | 0.0 | 2.83 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.10 Other | | 0.1065 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 625519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625519 -389.17738 -389.17738 109.73043 66.967844 22.464853 239.75859 -389.17738 0 625600 -389.17784 -389.17784 0.43428018 -1.7797554 0.43502902 2.6475669 -389.17784 0 625700 -389.17785 -389.17785 0.02104232 0.1266266 -0.15591219 0.092412546 -389.17785 0 625800 -389.17785 -389.17785 0.025056007 -0.014716061 0.20774791 -0.11786383 -389.17785 0 625900 -389.17785 -389.17785 -0.0041395391 -0.0064047158 -0.050246734 0.044232832 -389.17785 0 626000 -389.17786 -389.17786 -0.025914351 -0.026075908 -0.03668878 -0.014978365 -389.17786 0 626100 -389.17786 -389.17786 0.040869184 0.041464035 0.042882641 0.038260878 -389.17786 0 626200 -389.17786 -389.17786 0.0072815667 0.012748041 0.0059817283 0.0031149303 -389.17786 0 626300 -389.17786 -389.17786 4.6273764e-07 2.0353831e-05 -7.446949e-06 -1.1518669e-05 -389.17786 0 626400 -389.17786 -389.17786 -3.7402403e-08 -4.1237864e-08 -3.7300014e-08 -3.3669331e-08 -389.17786 0 626466 -389.17786 -389.17786 7.9350009e-09 3.247312e-09 9.294609e-09 1.1263082e-08 -389.17786 0 Loop time of 1.02115 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 = -389.177380149 -389.177855023 -389.177855023 Force two-norm initial, final = 0.303461 2.5138e-11 Force max component initial, final = 0.289318 1.35899e-11 Final line search alpha, max atom move = 1 1.35899e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87148 | 0.87148 | 0.87148 | 0.0 | 85.34 Neigh | 0.029644 | 0.029644 | 0.029644 | 0.0 | 2.90 Comm | 0.029061 | 0.029061 | 0.029061 | 0.0 | 2.85 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.10 Other | | 0.0897 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 626466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626466 -389.17708 -389.17708 66.665714 14.804999 22.0119 163.18024 -389.17708 0 626500 -389.1772 -389.1772 9.466463 0.52059595 20.06381 7.8149826 -389.1772 0 626600 -389.17723 -389.17723 1.9467463 2.0636834 2.1323703 1.6441851 -389.17723 0 626700 -389.17723 -389.17723 1.625295 2.6255157 1.3564457 0.8939235 -389.17723 0 626800 -389.17723 -389.17723 1.2221493 0.5370059 1.0304967 2.0989452 -389.17723 0 626900 -389.17724 -389.17724 -0.12572599 0.26055032 -0.14858272 -0.48914555 -389.17724 0 627000 -389.17724 -389.17724 -0.0073202858 -0.0028154028 -0.020719211 0.0015737568 -389.17724 0 627100 -389.17724 -389.17724 -9.2335406e-05 -2.6111611e-05 -0.00024858811 -2.3064925e-06 -389.17724 0 627200 -389.17724 -389.17724 1.8053859e-07 -1.6613969e-06 2.8790221e-06 -6.760095e-07 -389.17724 0 627300 -389.17724 -389.17724 4.4143005e-08 2.6714724e-08 6.6218279e-08 3.9496012e-08 -389.17724 0 627318 -389.17724 -389.17724 1.1519673e-08 3.0238497e-08 3.5782653e-08 -3.1462131e-08 -389.17724 0 Loop time of 0.954761 on 1 procs for 852 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 = -389.177084624 -389.177235948 -389.177235948 Force two-norm initial, final = 0.200489 6.84018e-11 Force max component initial, final = 0.196952 4.31956e-11 Final line search alpha, max atom move = 1 4.31956e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83248 | 0.83248 | 0.83248 | 0.0 | 87.19 Neigh | 0.0080092 | 0.0080092 | 0.0080092 | 0.0 | 0.84 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 2.77 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.11 Other | | 0.08662 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 627318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627318 -389.18574 -389.18574 23.177613 -37.019534 23.5605 82.991874 -389.18574 0 627400 -389.18583 -389.18583 0.25567025 0.28142452 0.31194056 0.17364568 -389.18583 0 627500 -389.18583 -389.18583 -0.13886034 -0.15132863 -0.14750021 -0.11775217 -389.18583 0 627600 -389.18583 -389.18583 -0.047245215 -0.044401719 -0.053991521 -0.043342404 -389.18583 0 627700 -389.18583 -389.18583 3.0093597e-05 -0.0010846605 0.001333377 -0.00015843573 -389.18583 0 627800 -389.18583 -389.18583 1.1328632e-06 -7.3171729e-06 1.2868463e-05 -2.1527007e-06 -389.18583 0 627900 -389.18583 -389.18583 1.2030695e-07 1.0018881e-07 1.4215807e-07 1.1857398e-07 -389.18583 0 627945 -389.18583 -389.18583 3.3631142e-09 7.1176921e-09 5.7535164e-09 -2.781866e-09 -389.18583 0 Loop time of 0.705752 on 1 procs for 627 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 = -389.185738807 -389.185834501 -389.185834501 Force two-norm initial, final = 0.118329 1.57536e-11 Force max component initial, final = 0.100179 8.59274e-12 Final line search alpha, max atom move = 1 8.59274e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6158 | 0.6158 | 0.6158 | 0.0 | 87.25 Neigh | 0.0053999 | 0.0053999 | 0.0053999 | 0.0 | 0.77 Comm | 0.019469 | 0.019469 | 0.019469 | 0.0 | 2.76 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.06423 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 627945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627945 -389.20271 -389.20271 -16.800847 -82.045182 26.210091 5.4325489 -389.20271 0 628000 -389.20297 -389.20297 0.22286913 0.6328609 0.38764098 -0.35189448 -389.20297 0 628100 -389.20297 -389.20297 -0.35105949 -0.089909555 -0.57508653 -0.38818238 -389.20297 0 628200 -389.20297 -389.20297 -0.15293986 -0.063328617 -0.16329003 -0.23220093 -389.20297 0 628300 -389.20297 -389.20297 -0.00048883708 0.36671331 0.021369256 -0.38954907 -389.20297 0 628400 -389.20297 -389.20297 -4.3329544e-05 -0.00017124945 -4.485137e-05 8.6112187e-05 -389.20297 0 628500 -389.20297 -389.20297 3.9760805e-06 6.1127668e-06 6.9948118e-08 5.7455265e-06 -389.20297 0 628600 -389.20297 -389.20297 2.1108636e-07 4.3433688e-07 2.0317963e-07 -4.2574208e-09 -389.20297 0 628700 -389.20297 -389.20297 4.2120713e-07 3.0358064e-07 4.6628377e-07 4.9375696e-07 -389.20297 0 628773 -389.20297 -389.20297 -1.1062586e-08 -1.9452415e-08 -1.2196283e-09 -1.2515715e-08 -389.20297 0 Loop time of 0.887652 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 = -389.202705282 -389.202973253 -389.202973253 Force two-norm initial, final = 0.117825 2.83714e-11 Force max component initial, final = 0.0990388 2.34834e-11 Final line search alpha, max atom move = 1 2.34834e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7726 | 0.7726 | 0.7726 | 0.0 | 87.04 Neigh | 0.0099933 | 0.0099933 | 0.0099933 | 0.0 | 1.13 Comm | 0.024607 | 0.024607 | 0.024607 | 0.0 | 2.77 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.10 Other | | 0.07938 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 628773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628773 -389.22717 -389.22717 -50.893096 -116.46662 28.351984 -64.564648 -389.22717 0 628800 -389.22769 -389.22769 -1.6519347 5.4901428 -6.1469845 -4.2989624 -389.22769 0 628900 -389.22772 -389.22772 -0.58689632 -0.73579617 -0.26653412 -0.75835865 -389.22772 0 629000 -389.22772 -389.22772 0.028551313 0.025498115 0.035516791 0.024639032 -389.22772 0 629100 -389.22772 -389.22772 3.6556472e-06 -9.3401714e-05 8.6925226e-05 1.7443429e-05 -389.22772 0 629200 -389.22772 -389.22772 -1.0124403e-06 -3.0123732e-07 5.9423974e-07 -3.3303232e-06 -389.22772 0 629300 -389.22772 -389.22772 -3.061613e-08 2.1284307e-08 -5.0166266e-08 -6.2966431e-08 -389.22772 0 629400 -389.22772 -389.22772 4.1029558e-09 -5.7614987e-09 1.1735768e-08 6.3345976e-09 -389.22772 0 629500 -389.22772 -389.22772 -1.4571226e-09 -3.7908081e-09 5.6781486e-09 -6.2587085e-09 -389.22772 0 629511 -389.22772 -389.22772 1.4736963e-08 1.6681252e-08 1.3325517e-08 1.420412e-08 -389.22772 0 Loop time of 0.782773 on 1 procs for 738 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 = -389.227168424 -389.227719297 -389.227719297 Force two-norm initial, final = 0.179613 3.30893e-11 Force max component initial, final = 0.140581 2.0136e-11 Final line search alpha, max atom move = 1 2.0136e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68498 | 0.68498 | 0.68498 | 0.0 | 87.51 Neigh | 0.0039082 | 0.0039082 | 0.0039082 | 0.0 | 0.50 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 2.77 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.10 Other | | 0.07126 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 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 : 629511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629511 -389.25773 -389.25773 -77.110311 -137.71001 29.079062 -122.69998 -389.25773 0 629600 -389.25853 -389.25853 1.9851843 1.7520179 2.3639156 1.8396195 -389.25853 0 629700 -389.25853 -389.25853 -0.80670049 -0.6449354 -0.90551506 -0.86965103 -389.25853 0 629800 -389.25853 -389.25853 0.0018589022 0.001034349 0.0022636113 0.0022787463 -389.25853 0 629881 -389.25853 -389.25853 9.7412914e-07 2.6684729e-05 3.8276546e-05 -6.2038888e-05 -389.25853 0 Loop time of 0.41118 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 = energy tolerance Energy initial, next-to-last, final = -389.257726622 -389.258533335 -389.258533335 Force two-norm initial, final = 0.240386 1.04209e-07 Force max component initial, final = 0.166202 7.48729e-08 Final line search alpha, max atom move = 1 7.48729e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35296 | 0.35296 | 0.35296 | 0.0 | 85.84 Neigh | 0.0097816 | 0.0097816 | 0.0097816 | 0.0 | 2.38 Comm | 0.011553 | 0.011553 | 0.011553 | 0.0 | 2.81 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.10 Other | | 0.03642 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 629881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629881 -389.29207 -389.29207 -92.488987 -142.69372 28.346707 -163.11995 -389.29207 0 629900 -389.29289 -389.29289 4.5984975 9.9838335 -1.7911317 5.6027907 -389.29289 0 630000 -389.29299 -389.29299 0.023250262 0.47282505 -0.40774901 0.0046747498 -389.29299 0 630100 -389.29299 -389.29299 0.25772968 0.35795755 0.092960117 0.32227137 -389.29299 0 630200 -389.29299 -389.29299 0.047614046 -0.044211163 0.14284613 0.044207173 -389.29299 0 630300 -389.29299 -389.29299 0.044501715 0.058080249 0.026847008 0.048577889 -389.29299 0 630400 -389.29299 -389.29299 0.005016389 0.0056282564 0.0042284113 0.0051924992 -389.29299 0 630500 -389.29299 -389.29299 0.0004102994 0.00049822353 0.0003112841 0.00042139057 -389.29299 0 630600 -389.29299 -389.29299 9.5684473e-05 9.6094133e-05 9.6034786e-05 9.4924499e-05 -389.29299 0 630700 -389.29299 -389.29299 -2.538698e-09 -4.0568597e-09 -8.289032e-09 4.7297977e-09 -389.29299 0 630722 -389.29299 -389.29299 2.8132333e-10 -2.2023722e-10 -1.6330065e-09 2.6972137e-09 -389.29299 0 Loop time of 0.908846 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 = -389.292070372 -389.292992357 -389.292992357 Force two-norm initial, final = 0.277737 6.68845e-12 Force max component initial, final = 0.196835 3.2547e-12 Final line search alpha, max atom move = 1 3.2547e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7864 | 0.7864 | 0.7864 | 0.0 | 86.53 Neigh | 0.014769 | 0.014769 | 0.014769 | 0.0 | 1.62 Comm | 0.025306 | 0.025306 | 0.025306 | 0.0 | 2.78 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.10 Other | | 0.08129 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 630722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630722 -389.3269 -389.3269 -95.809348 -131.55875 26.817366 -182.68666 -389.3269 0 630800 -389.32773 -389.32773 -6.8940886 2.2787377 -14.807223 -8.1537806 -389.32773 0 630900 -389.32775 -389.32775 -0.044974454 0.026555068 -0.3448364 0.18335797 -389.32775 0 631000 -389.32775 -389.32775 -0.057405331 -0.072074548 -0.039601909 -0.060539537 -389.32775 0 631100 -389.32775 -389.32775 -0.082079491 -0.075014201 -0.089192571 -0.082031702 -389.32775 0 631147 -389.32775 -389.32775 0.013483471 0.013335232 0.012749227 0.014365953 -389.32775 0 Loop time of 0.450751 on 1 procs for 425 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 = -389.326895177 -389.327748732 -389.327748732 Force two-norm initial, final = 0.285505 3.33409e-05 Force max component initial, final = 0.220404 1.73324e-05 Final line search alpha, max atom move = 1 1.73324e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38838 | 0.38838 | 0.38838 | 0.0 | 86.16 Neigh | 0.0098526 | 0.0098526 | 0.0098526 | 0.0 | 2.19 Comm | 0.012601 | 0.012601 | 0.012601 | 0.0 | 2.80 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03938 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 23 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 : 631147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631147 -389.35809 -389.35809 -87.818725 -108.22652 25.745254 -180.9749 -389.35809 0 631200 -389.35869 -389.35869 7.252539 3.8001682 10.668802 7.2886466 -389.35869 0 631300 -389.35873 -389.35873 -0.12568641 -0.47121396 0.017584304 0.076570438 -389.35873 0 631400 -389.35873 -389.35873 -0.071526767 -0.20250129 -0.098979977 0.086900963 -389.35873 0 631500 -389.35873 -389.35873 -0.00038906109 0.003922735 0.00031454121 -0.0054044595 -389.35873 0 631600 -389.35873 -389.35873 -7.7119883e-08 -2.9833217e-07 -4.6530793e-07 5.3228044e-07 -389.35873 0 631700 -389.35873 -389.35873 6.8294715e-10 -7.3835418e-09 -5.9885088e-09 1.5420892e-08 -389.35873 0 631800 -389.35873 -389.35873 2.7835753e-09 2.6072652e-09 1.6606688e-09 4.082792e-09 -389.35873 0 631880 -389.35873 -389.35873 1.0576302e-08 9.0474139e-09 1.2635322e-08 1.004617e-08 -389.35873 0 Loop time of 0.78873 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358091632 -389.358727427 -389.358727427 Force two-norm initial, final = 0.265163 2.29525e-11 Force max component initial, final = 0.218298 1.52367e-11 Final line search alpha, max atom move = 1 1.52367e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68466 | 0.68466 | 0.68466 | 0.0 | 86.81 Neigh | 0.010159 | 0.010159 | 0.010159 | 0.0 | 1.29 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 2.80 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.0709 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 631880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631880 -389.38119 -389.38119 -70.041146 -78.572039 26.739198 -158.2906 -389.38119 0 631900 -389.38148 -389.38148 60.310112 52.434395 40.667424 87.828517 -389.38148 0 632000 -389.38154 -389.38154 0.29106181 0.34235278 0.27600604 0.25482661 -389.38154 0 632100 -389.38154 -389.38154 0.0098572161 -0.011052619 0.073725197 -0.033100929 -389.38154 0 632200 -389.38154 -389.38154 -0.00052139991 -0.016278234 -0.0062375258 0.02095156 -389.38154 0 632300 -389.38154 -389.38154 -0.0027780919 -0.00431349 -0.0029163898 -0.001104396 -389.38154 0 632400 -389.38154 -389.38154 -4.3430983e-08 5.5015118e-07 -3.386749e-07 -3.4176923e-07 -389.38154 0 632494 -389.38154 -389.38154 -1.8786539e-08 -9.4625371e-09 -3.3964444e-08 -1.2932636e-08 -389.38154 0 Loop time of 0.661834 on 1 procs for 614 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 = -389.381185484 -389.381538553 -389.381538553 Force two-norm initial, final = 0.220618 5.96434e-11 Force max component initial, final = 0.190904 4.09528e-11 Final line search alpha, max atom move = 1 4.09528e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56798 | 0.56798 | 0.56798 | 0.0 | 85.82 Neigh | 0.015728 | 0.015728 | 0.015728 | 0.0 | 2.38 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 2.84 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.11 Other | | 0.05853 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 632494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632494 -389.39192 -389.39192 -44.696794 -49.189587 31.944585 -116.84538 -389.39192 0 632500 -389.39197 -389.39197 36.452901 63.903673 27.133456 18.321573 -389.39197 0 632600 -389.39203 -389.39203 0.27384897 0.25779083 0.20204385 0.36171222 -389.39203 0 632700 -389.39203 -389.39203 0.33976618 0.12482719 0.58403099 0.31044036 -389.39203 0 632800 -389.39203 -389.39203 0.21539449 0.42613636 0.0085130987 0.21153403 -389.39203 0 632900 -389.39203 -389.39203 0.0022845529 -0.0057503033 -0.03925201 0.051855972 -389.39203 0 633000 -389.39203 -389.39203 0.00034833692 0.00028011896 0.00046059554 0.00030429625 -389.39203 0 633100 -389.39203 -389.39203 -2.7340016e-07 -2.9986316e-07 6.3195755e-07 -1.1522949e-06 -389.39203 0 633200 -389.39203 -389.39203 -1.0846336e-09 1.1665223e-09 -3.5384684e-09 -8.8195468e-10 -389.39203 0 633244 -389.39203 -389.39203 -2.8605816e-09 -1.0502657e-08 -3.064805e-09 4.9857173e-09 -389.39203 0 Loop time of 0.804484 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391916544 -389.392031784 -389.392031784 Force two-norm initial, final = 0.158973 1.60939e-11 Force max component initial, final = 0.140902 1.26642e-11 Final line search alpha, max atom move = 1 1.26642e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 86.23 Neigh | 0.015635 | 0.015635 | 0.015635 | 0.0 | 1.94 Comm | 0.022694 | 0.022694 | 0.022694 | 0.0 | 2.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.11 Other | | 0.07143 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 633244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633244 -389.38687 -389.38687 -14.391177 -25.841429 42.025569 -59.357671 -389.38687 0 633300 -389.3869 -389.3869 -0.55243891 -0.60722767 -0.80636185 -0.24372722 -389.3869 0 633400 -389.3869 -389.3869 0.09183605 0.0010462785 0.55099539 -0.27653352 -389.3869 0 633500 -389.3869 -389.3869 -0.06347015 -0.047006017 -0.07654037 -0.066864063 -389.3869 0 633600 -389.3869 -389.3869 0.0013325997 0.0016071935 0.0011604133 0.0012301923 -389.3869 0 633700 -389.3869 -389.3869 4.8499566e-05 5.2383569e-05 5.2479303e-05 4.0635826e-05 -389.3869 0 633800 -389.3869 -389.3869 2.8506821e-08 1.9145734e-07 -5.6321561e-08 -4.9615317e-08 -389.3869 0 633830 -389.3869 -389.3869 -3.0228775e-08 -3.0464164e-08 -2.6876139e-08 -3.3346021e-08 -389.3869 0 Loop time of 0.615202 on 1 procs for 586 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 = -389.386868659 -389.386903093 -389.386903093 Force two-norm initial, final = 0.0948438 8.4879e-11 Force max component initial, final = 0.0715726 4.02103e-11 Final line search alpha, max atom move = 1 4.02103e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53794 | 0.53794 | 0.53794 | 0.0 | 87.44 Neigh | 0.0043225 | 0.0043225 | 0.0043225 | 0.0 | 0.70 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 2.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.11 Other | | 0.05528 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 633830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633830 -389.36415 -389.36415 21.461197 -5.915374 56.421102 13.877864 -389.36415 0 633900 -389.36436 -389.36436 1.7315318 3.626136 1.2330713 0.33538798 -389.36436 0 634000 -389.36436 -389.36436 0.028494974 0.034574074 0.027975097 0.022935751 -389.36436 0 634100 -389.36436 -389.36436 0.0054055217 0.0060212581 0.0049635384 0.0052317686 -389.36436 0 634200 -389.36436 -389.36436 -0.00063419398 -0.00263836 0.001035891 -0.00030011301 -389.36436 0 634233 -389.36436 -389.36436 -0.00075312388 -0.00075775877 -0.00075912669 -0.00074248619 -389.36436 0 Loop time of 0.421659 on 1 procs for 403 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 = -389.364145284 -389.364362862 -389.364362862 Force two-norm initial, final = 0.0880832 1.57514e-06 Force max component initial, final = 0.0680302 9.15285e-07 Final line search alpha, max atom move = 1 9.15285e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36571 | 0.36571 | 0.36571 | 0.0 | 86.73 Neigh | 0.0054359 | 0.0054359 | 0.0054359 | 0.0 | 1.29 Comm | 0.01199 | 0.01199 | 0.01199 | 0.0 | 2.84 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.10 Other | | 0.03799 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 634233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634233 -389.32383 -389.32383 65.204384 18.729071 73.417843 103.46624 -389.32383 0 634300 -389.32461 -389.32461 -7.7719714 -18.931447 3.3091035 -7.6935705 -389.32461 0 634400 -389.32461 -389.32461 0.037650288 -0.025063802 0.026066074 0.11194859 -389.32461 0 634500 -389.32461 -389.32461 0.016899206 0.014860991 0.025099309 0.010737319 -389.32461 0 634600 -389.32461 -389.32461 0.10401275 0.18726053 -0.0090113812 0.1337891 -389.32461 0 634700 -389.32461 -389.32461 -9.7982305e-06 0.00042121483 -0.00053713534 8.6525822e-05 -389.32461 0 634703 -389.32461 -389.32461 3.2569199e-05 -0.00029324322 -6.7382876e-05 0.00045833369 -389.32461 0 Loop time of 0.508319 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323832459 -389.324612924 -389.324612924 Force two-norm initial, final = 0.179522 1.44641e-06 Force max component initial, final = 0.124761 5.52672e-07 Final line search alpha, max atom move = 1 5.52672e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43403 | 0.43403 | 0.43403 | 0.0 | 85.39 Neigh | 0.014036 | 0.014036 | 0.014036 | 0.0 | 2.76 Comm | 0.014388 | 0.014388 | 0.014388 | 0.0 | 2.83 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04524 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 634703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634703 -389.26837 -389.26837 117.58988 57.100187 90.838859 204.83059 -389.26837 0 634800 -389.27019 -389.27019 -1.7852958 -0.38099936 -0.5636914 -4.4111967 -389.27019 0 634900 -389.2702 -389.2702 -0.66300137 -0.57275668 -1.7597233 0.34347589 -389.2702 0 635000 -389.2702 -389.2702 -0.00075851687 -0.029035983 0.025797306 0.00096312638 -389.2702 0 635100 -389.2702 -389.2702 6.8996556e-05 -5.7185558e-05 -6.069848e-05 0.00032487371 -389.2702 0 635180 -389.2702 -389.2702 -5.524675e-09 1.1004496e-07 6.3921574e-09 -1.3301115e-07 -389.2702 0 Loop time of 0.510521 on 1 procs for 477 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 = -389.268373447 -389.27020221 -389.27020221 Force two-norm initial, final = 0.30755 2.66085e-10 Force max component initial, final = 0.247022 1.60408e-10 Final line search alpha, max atom move = 1 1.60408e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42762 | 0.42762 | 0.42762 | 0.0 | 83.76 Neigh | 0.023894 | 0.023894 | 0.023894 | 0.0 | 4.68 Comm | 0.015133 | 0.015133 | 0.015133 | 0.0 | 2.96 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.10 Other | | 0.0433 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 635180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635180 -389.20288 -389.20288 174.21138 106.83156 105.96284 309.83974 -389.20288 0 635200 -389.20578 -389.20578 34.193053 141.39112 -49.445228 10.633266 -389.20578 0 635300 -389.20624 -389.20624 -8.598155 -26.159573 7.0023123 -6.6372041 -389.20624 0 635400 -389.20627 -389.20627 0.17380112 0.18671449 0.19376516 0.1409237 -389.20627 0 635500 -389.20627 -389.20627 -0.0055645771 0.031754834 0.0031368525 -0.051585418 -389.20627 0 635600 -389.20627 -389.20627 -1.5606251e-05 4.4941099e-05 -3.9464611e-05 -5.2295239e-05 -389.20627 0 635700 -389.20627 -389.20627 -2.5633335e-07 -4.6101789e-07 8.8103307e-07 -1.1890152e-06 -389.20627 0 635800 -389.20627 -389.20627 -5.4091577e-07 -9.0434937e-07 -4.2929953e-07 -2.8909841e-07 -389.20627 0 635801 -389.20627 -389.20627 2.2923959e-07 -4.1665868e-07 4.4416527e-07 6.6021217e-07 -389.20627 0 Loop time of 0.679574 on 1 procs for 621 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 = -389.202881617 -389.206270306 -389.206270306 Force two-norm initial, final = 0.447076 1.08609e-09 Force max component initial, final = 0.373756 7.96386e-10 Final line search alpha, max atom move = 1 7.96386e-10 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57452 | 0.57452 | 0.57452 | 0.0 | 84.54 Neigh | 0.024773 | 0.024773 | 0.024773 | 0.0 | 3.65 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 2.88 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.10 Other | | 0.05987 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 635801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635801 -389.13483 -389.13483 229.53969 163.90779 115.92648 408.78481 -389.13483 0 635900 -389.14015 -389.14015 -30.19502 -17.565559 -28.893994 -44.125507 -389.14015 0 636000 -389.14016 -389.14016 1.2931601 0.96802792 1.7438108 1.1676417 -389.14016 0 636100 -389.14016 -389.14016 0.47426728 0.21097639 0.97693109 0.23489437 -389.14016 0 636200 -389.14016 -389.14016 0.049497638 0.026471966 -0.0261592 0.14818015 -389.14016 0 636300 -389.14016 -389.14016 -0.0485871 -0.011326748 0.17807426 -0.31250881 -389.14016 0 636400 -389.14016 -389.14016 0.12937805 0.12435019 0.14923517 0.11454878 -389.14016 0 636500 -389.14016 -389.14016 -0.18299579 -0.12836945 -0.20435985 -0.21625807 -389.14016 0 636600 -389.14016 -389.14016 -0.0072745217 -0.007486724 0.00039944244 -0.014736284 -389.14016 0 636700 -389.14016 -389.14016 -0.0014445812 -0.0014476603 -0.0012649663 -0.0016211171 -389.14016 0 636723 -389.14016 -389.14016 -0.0014641509 -0.0002171416 -0.0019906372 -0.002184674 -389.14016 0 Loop time of 0.984014 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134832954 -389.14016462 -389.14016462 Force two-norm initial, final = 0.582582 3.59084e-06 Force max component initial, final = 0.493306 2.63629e-06 Final line search alpha, max atom move = 1 2.63629e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83483 | 0.83483 | 0.83483 | 0.0 | 84.84 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 3.36 Comm | 0.028235 | 0.028235 | 0.028235 | 0.0 | 2.87 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.10 Other | | 0.08673 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 636723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636723 -389.07298 -389.07298 277.07293 222.79505 118.22166 490.20208 -389.07298 0 636800 -389.08005 -389.08005 -12.009366 11.096787 -25.341287 -21.783598 -389.08005 0 636900 -389.08025 -389.08025 1.5295229 -1.7019338 3.7303762 2.5601263 -389.08025 0 637000 -389.08025 -389.08025 2.16648 2.7450685 2.9626141 0.79175762 -389.08025 0 637100 -389.08025 -389.08025 -1.4985387 0.46094612 -3.4016548 -1.5549073 -389.08025 0 637200 -389.08025 -389.08025 0.1044177 0.30216096 -0.10816242 0.11925457 -389.08025 0 637300 -389.08025 -389.08025 0.047538315 0.013418323 0.063620594 0.065576028 -389.08025 0 637400 -389.08025 -389.08025 0.10743861 0.17023429 0.018408182 0.13367336 -389.08025 0 637500 -389.08025 -389.08025 0.0078705232 -0.036813663 0.0098504023 0.05057483 -389.08025 0 637600 -389.08025 -389.08025 -0.00041018761 -7.9185695e-05 -0.0018010862 0.00064970911 -389.08025 0 637700 -389.08025 -389.08025 -1.9904988e-08 -2.9865287e-07 1.8256959e-07 5.6368321e-08 -389.08025 0 637800 -389.08025 -389.08025 5.9681972e-09 1.3836327e-08 2.4201083e-08 -2.0132818e-08 -389.08025 0 637893 -389.08025 -389.08025 -1.2334005e-08 -3.886807e-08 6.0927748e-09 -4.2267188e-09 -389.08025 0 Loop time of 1.31908 on 1 procs for 1170 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 = -389.072980453 -389.080254458 -389.080254458 Force two-norm initial, final = 0.698072 5.38074e-11 Force max component initial, final = 0.591882 4.6964e-11 Final line search alpha, max atom move = 1 4.6964e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 84.25 Neigh | 0.052605 | 0.052605 | 0.052605 | 0.0 | 3.99 Comm | 0.038653 | 0.038653 | 0.038653 | 0.0 | 2.93 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.10 Other | | 0.115 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 637893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637893 -389.06088 -389.06088 148.77287 49.02834 120.46281 276.82746 -389.06088 0 637900 -389.06161 -389.06161 -0.48527017 12.850531 3.6154108 -17.921752 -389.06161 0 638000 -389.06229 -389.06229 1.0997461 -0.71927426 2.4011739 1.6173387 -389.06229 0 638100 -389.06232 -389.06232 -0.089011596 -0.025244175 -0.4695218 0.22773119 -389.06232 0 638200 -389.06232 -389.06232 -0.0099361493 -0.056341123 -0.044480862 0.071013537 -389.06232 0 638300 -389.06232 -389.06232 5.4990212e-08 1.9412124e-05 -2.5794898e-05 6.5477441e-06 -389.06232 0 638400 -389.06232 -389.06232 2.7509201e-07 2.7259765e-07 2.995786e-07 2.530998e-07 -389.06232 0 638500 -389.06232 -389.06232 -4.7349259e-08 -5.2915808e-08 -5.6367909e-08 -3.2764061e-08 -389.06232 0 638527 -389.06232 -389.06232 -1.9984665e-10 -1.2201874e-09 -3.557581e-10 9.7640551e-10 -389.06232 0 Loop time of 0.701244 on 1 procs for 634 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 = -389.060878095 -389.062323385 -389.062323385 Force two-norm initial, final = 0.377692 3.93881e-12 Force max component initial, final = 0.334483 1.47501e-12 Final line search alpha, max atom move = 1 1.47501e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59087 | 0.59087 | 0.59087 | 0.0 | 84.26 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 4.07 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.93 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.10 Other | | 0.06044 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 638527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638527 -389.01162 -389.01162 330.12811 294.58501 125.5719 570.22742 -389.01162 0 638600 -389.02076 -389.02076 -43.493912 -23.221785 -106.87079 -0.38915959 -389.02076 0 638700 -389.02098 -389.02098 -6.2560958 1.204107 -12.311861 -7.6605339 -389.02098 0 638800 -389.02104 -389.02104 0.36966137 -0.71284521 1.2987405 0.52308884 -389.02104 0 638900 -389.02105 -389.02105 0.62664903 0.64186215 0.69916927 0.53891566 -389.02105 0 639000 -389.02105 -389.02105 -0.00030908607 -0.0036255633 0.0054228498 -0.0027245446 -389.02105 0 639100 -389.02105 -389.02105 -0.00011669588 -0.00015699288 -8.2573869e-05 -0.00011052087 -389.02105 0 639200 -389.02105 -389.02105 1.3627496e-06 4.8872579e-07 2.3916028e-06 1.2079202e-06 -389.02105 0 639300 -389.02105 -389.02105 -5.6538511e-09 6.5030167e-09 8.2349654e-09 -3.1699536e-08 -389.02105 0 639322 -389.02105 -389.02105 -2.0198997e-08 -8.6851354e-08 -1.8090231e-08 4.4344595e-08 -389.02105 0 Loop time of 0.935651 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011622758 -389.021049353 -389.021049353 Force two-norm initial, final = 0.82062 1.20649e-10 Force max component initial, final = 0.689234 1.0506e-10 Final line search alpha, max atom move = 1 1.0506e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74564 | 0.74564 | 0.74564 | 0.0 | 79.69 Neigh | 0.082992 | 0.082992 | 0.082992 | 0.0 | 8.87 Comm | 0.028726 | 0.028726 | 0.028726 | 0.0 | 3.07 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.09 Other | | 0.07724 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 173 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639322 -388.98963 -388.98963 334.7091 327.4239 107.70504 568.99837 -388.98963 0 639400 -388.99795 -388.99795 -48.617402 2.3988389 -103.38148 -44.869561 -388.99795 0 639500 -388.99841 -388.99841 -2.6676728 -8.8309396 1.584635 -0.75671364 -388.99841 0 639600 -388.99841 -388.99841 -1.622111 -2.7680469 -1.9297256 -0.16856037 -388.99841 0 639700 -388.99841 -388.99841 -0.37428538 -0.26356765 -0.71300234 -0.14628616 -388.99841 0 639800 -388.99841 -388.99841 -0.43953539 -1.2139324 -0.13010605 0.025432327 -388.99841 0 639900 -388.99841 -388.99841 -0.25972711 -0.24609744 -0.3635078 -0.16957608 -388.99841 0 640000 -388.99841 -388.99841 -0.042631562 -0.11811676 -0.030610422 0.020832496 -388.99841 0 640100 -388.99841 -388.99841 -0.007859811 -0.0062784901 -0.0096036428 -0.0076973001 -388.99841 0 640125 -388.99841 -388.99841 0.0071720189 0.0065468315 0.0069094854 0.0080597397 -388.99841 0 Loop time of 0.914516 on 1 procs for 803 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 = -388.989630933 -388.998413597 -388.998413597 Force two-norm initial, final = 0.829821 1.52343e-05 Force max component initial, final = 0.688344 9.75013e-06 Final line search alpha, max atom move = 1 9.75013e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76663 | 0.76663 | 0.76663 | 0.0 | 83.83 Neigh | 0.041681 | 0.041681 | 0.041681 | 0.0 | 4.56 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.91 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.09 Other | | 0.07853 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 80 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 : 640125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640125 -388.98535 -388.98535 311.48289 330.11052 84.132358 520.2058 -388.98535 0 640200 -388.99145 -388.99145 2.8969698 -13.623141 21.06316 1.2508902 -388.99145 0 640300 -388.99202 -388.99202 3.8858244 3.7179786 4.2465278 3.6929667 -388.99202 0 640400 -388.99203 -388.99203 1.0337492 0.91486651 0.98171162 1.2046693 -388.99203 0 640500 -388.99203 -388.99203 0.064865459 -0.14562507 -0.043639614 0.38386107 -388.99203 0 640600 -388.99203 -388.99203 -0.12571082 0.23281851 -0.18699139 -0.42295958 -388.99203 0 640700 -388.99203 -388.99203 -0.01027554 2.7603933e-05 0.050822341 -0.081676566 -388.99203 0 640800 -388.99203 -388.99203 -0.026205542 -0.024497849 -0.018913139 -0.035205639 -388.99203 0 640900 -388.99203 -388.99203 0.0031662353 0.0017496172 0.0036683942 0.0040806945 -388.99203 0 641000 -388.99203 -388.99203 3.6894764e-07 -4.3577638e-06 -2.7513983e-06 8.216005e-06 -388.99203 0 641100 -388.99203 -388.99203 -1.3173611e-08 -1.2165082e-07 -7.8586784e-08 1.6071677e-07 -388.99203 0 641200 -388.99203 -388.99203 2.259595e-08 -1.6575213e-09 5.2598713e-08 1.6846657e-08 -388.99203 0 641228 -388.99203 -388.99203 1.0408604e-08 7.3467753e-09 1.2829986e-08 1.1049051e-08 -388.99203 0 Loop time of 1.25064 on 1 procs for 1103 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 = -388.985350899 -388.992028518 -388.992028518 Force two-norm initial, final = 0.772099 2.27651e-11 Force max component initial, final = 0.629858 1.55494e-11 Final line search alpha, max atom move = 1 1.55494e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 83.85 Neigh | 0.054451 | 0.054451 | 0.054451 | 0.0 | 4.35 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 2.95 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.10 Other | | 0.1092 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 110 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 : 641228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641228 -388.99218 -388.99218 264.61785 300.99395 58.962059 433.89755 -388.99218 0 641300 -388.99615 -388.99615 -21.679578 -8.9226996 -28.782808 -27.333225 -388.99615 0 641400 -388.99634 -388.99634 -1.0408745 -3.4501085 3.6489706 -3.3214856 -388.99634 0 641500 -388.99634 -388.99634 -0.56961915 -0.88009638 -0.21737349 -0.61138758 -388.99634 0 641600 -388.99634 -388.99634 -0.018040084 0.0081002271 -0.0081665017 -0.054053978 -388.99634 0 641700 -388.99634 -388.99634 -0.0031430788 -0.014176344 -0.00068834792 0.0054354558 -388.99634 0 641800 -388.99634 -388.99634 -0.010309858 -0.043172265 0.018517956 -0.0062752647 -388.99634 0 641900 -388.99634 -388.99634 -0.0061464135 -0.0032168613 -0.0058977063 -0.0093246729 -388.99634 0 641946 -388.99634 -388.99634 4.0854798e-06 0.00016015098 8.9295641e-05 -0.00023719019 -388.99634 0 Loop time of 0.801072 on 1 procs for 718 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 = -388.992177056 -388.996344242 -388.996344242 Force two-norm initial, final = 0.657555 1.45553e-06 Force max component initial, final = 0.525751 3.62748e-07 Final line search alpha, max atom move = 1 3.62748e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67042 | 0.67042 | 0.67042 | 0.0 | 83.69 Neigh | 0.037056 | 0.037056 | 0.037056 | 0.0 | 4.63 Comm | 0.023704 | 0.023704 | 0.023704 | 0.0 | 2.96 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.10 Other | | 0.06898 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 76 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 : 641946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641946 -389.00317 -389.00317 201.75582 245.70009 34.874358 324.693 -389.00317 0 642000 -389.00517 -389.00517 10.170999 8.7612246 8.2444887 13.507283 -389.00517 0 642100 -389.00528 -389.00528 0.029922311 -0.0013182887 -0.015247966 0.10633319 -389.00528 0 642200 -389.00528 -389.00528 0.018613633 0.069078631 -0.13631963 0.1230819 -389.00528 0 642300 -389.00528 -389.00528 -0.0091900962 -0.01047767 -0.0087419107 -0.0083507081 -389.00528 0 642400 -389.00528 -389.00528 0.00013059028 9.3806876e-05 0.00010964992 0.00018831405 -389.00528 0 642500 -389.00528 -389.00528 -4.1543872e-06 4.2103655e-06 -1.8488171e-05 1.814644e-06 -389.00528 0 642600 -389.00528 -389.00528 7.0991863e-09 6.3161232e-09 -2.782427e-08 4.2805706e-08 -389.00528 0 642626 -389.00528 -389.00528 -9.1983668e-10 -3.0980391e-09 3.1644819e-09 -2.8259528e-09 -389.00528 0 Loop time of 0.731014 on 1 procs for 680 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 = -389.003166168 -389.005284994 -389.005284994 Force two-norm initial, final = 0.504543 8.9899e-12 Force max component initial, final = 0.393658 3.83885e-12 Final line search alpha, max atom move = 1 3.83885e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61335 | 0.61335 | 0.61335 | 0.0 | 83.90 Neigh | 0.033437 | 0.033437 | 0.033437 | 0.0 | 4.57 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 2.91 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.06207 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 73 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 : 642626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642626 -389.01312 -389.01312 132.06271 174.21551 13.063922 208.90871 -389.01312 0 642700 -389.01393 -389.01393 -11.232645 -44.953611 2.6523721 8.603304 -389.01393 0 642800 -389.01394 -389.01394 0.44906801 0.42366242 0.61494546 0.30859613 -389.01394 0 642900 -389.01394 -389.01394 -0.004450774 0.037959288 0.031116555 -0.082428165 -389.01394 0 643000 -389.01394 -389.01394 -2.2670199e-06 3.2646179e-05 -3.0452178e-05 -8.9950609e-06 -389.01394 0 643100 -389.01394 -389.01394 -9.4263895e-07 -9.5728662e-07 -4.0009565e-07 -1.4705346e-06 -389.01394 0 643190 -389.01394 -389.01394 -3.6912654e-09 -2.3154303e-09 -5.6896594e-09 -3.0687064e-09 -389.01394 0 Loop time of 0.622065 on 1 procs for 564 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 = -389.013123841 -389.01393909 -389.01393909 Force two-norm initial, final = 0.33555 9.64999e-12 Force max component initial, final = 0.253385 6.90357e-12 Final line search alpha, max atom move = 1 6.90357e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53073 | 0.53073 | 0.53073 | 0.0 | 85.32 Neigh | 0.018815 | 0.018815 | 0.018815 | 0.0 | 3.02 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 2.83 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.05421 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 643190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643190 -389.01895 -389.01895 60.047934 93.904487 -6.6008443 92.840158 -389.01895 0 643200 -389.01904 -389.01904 4.8884325 -32.866937 55.453424 -7.9211894 -389.01904 0 643300 -389.0191 -389.0191 -0.092061084 -1.9636615 1.0716568 0.61582142 -389.0191 0 643400 -389.0191 -389.0191 -0.015634936 0.4871608 -0.89451149 0.36044588 -389.0191 0 643500 -389.0191 -389.0191 0.40216086 0.75322812 0.51970877 -0.066454322 -389.0191 0 643600 -389.0191 -389.0191 0.0012277814 0.024933156 -0.007479935 -0.013769877 -389.0191 0 643700 -389.0191 -389.0191 -5.8983467e-05 0.00017586078 -0.00014194947 -0.00021086171 -389.0191 0 643800 -389.0191 -389.0191 -3.1244952e-06 6.2966976e-06 -1.0526016e-05 -5.1441672e-06 -389.0191 0 643820 -389.0191 -389.0191 -3.8490195e-07 -8.0630032e-07 6.0731708e-06 -6.4215763e-06 -389.0191 0 Loop time of 0.665344 on 1 procs for 630 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 = -389.018946207 -389.019100287 -389.019100287 Force two-norm initial, final = 0.162394 1.0897e-08 Force max component initial, final = 0.113925 7.79074e-09 Final line search alpha, max atom move = 1 7.79074e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5747 | 0.5747 | 0.5747 | 0.0 | 86.38 Neigh | 0.013134 | 0.013134 | 0.013134 | 0.0 | 1.97 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 2.81 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.05789 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 643820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643820 -389.01923 -389.01923 -10.711331 11.68797 -24.602813 -19.21915 -389.01923 0 643900 -389.01924 -389.01924 0.85864172 2.2218901 -0.51649493 0.87052996 -389.01924 0 644000 -389.01924 -389.01924 1.0138845 1.6423616 0.20234534 1.1969464 -389.01924 0 644100 -389.01924 -389.01924 0.40594035 0.69783978 0.15231511 0.36766616 -389.01924 0 644200 -389.01924 -389.01924 -0.0028153878 -0.0039829065 -0.00044198502 -0.0040212718 -389.01924 0 644300 -389.01924 -389.01924 0.0055088208 0.0065770531 0.0025583181 0.0073910912 -389.01924 0 644400 -389.01924 -389.01924 -4.8072271e-05 -7.8121511e-05 -4.0885535e-05 -2.5209766e-05 -389.01924 0 644500 -389.01924 -389.01924 -2.4901902e-07 3.078973e-07 -5.9277634e-07 -4.6217802e-07 -389.01924 0 644577 -389.01924 -389.01924 8.4312455e-10 1.0278683e-09 1.3337594e-09 1.6774595e-10 -389.01924 0 Loop time of 0.800915 on 1 procs for 757 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 = -389.019230593 -389.019239644 -389.019239644 Force two-norm initial, final = 0.0409528 7.73394e-12 Force max component initial, final = 0.0298515 2.10506e-12 Final line search alpha, max atom move = 1 2.10506e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70671 | 0.70671 | 0.70671 | 0.0 | 88.24 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.10 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 2.67 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.11 Other | | 0.07099 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 644577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644577 -389.01413 -389.01413 -79.510603 -69.596113 -42.119824 -126.81587 -389.01413 0 644600 -389.01439 -389.01439 -6.8737165 -14.286456 13.008963 -19.343656 -389.01439 0 644700 -389.01445 -389.01445 -0.27108269 0.30773263 -0.91614373 -0.20483698 -389.01445 0 644800 -389.01445 -389.01445 -0.43395679 -0.62217067 -0.38610503 -0.29359466 -389.01445 0 644900 -389.01445 -389.01445 -0.10188721 -0.10878582 -0.075935224 -0.12094059 -389.01445 0 645000 -389.01445 -389.01445 -0.00010706727 -0.0027847668 -0.0014116307 0.0038751957 -389.01445 0 645100 -389.01445 -389.01445 1.1146039e-07 3.9591044e-08 -4.9760623e-09 2.9976619e-07 -389.01445 0 645200 -389.01445 -389.01445 3.7661368e-08 4.8806919e-08 2.6009868e-08 3.8167318e-08 -389.01445 0 645258 -389.01445 -389.01445 7.8769921e-09 -7.1442379e-11 1.8599627e-08 5.102792e-09 -389.01445 0 Loop time of 0.77216 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 = -389.014134382 -389.014449879 -389.014449879 Force two-norm initial, final = 0.186558 2.40449e-11 Force max component initial, final = 0.153867 2.25633e-11 Final line search alpha, max atom move = 1 2.25633e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66427 | 0.66427 | 0.66427 | 0.0 | 86.03 Neigh | 0.017144 | 0.017144 | 0.017144 | 0.0 | 2.22 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 2.80 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.10 Other | | 0.06813 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 645258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645258 -389.00532 -389.00532 -146.84998 -147.89143 -60.09439 -232.56412 -389.00532 0 645300 -389.00631 -389.00631 20.430129 12.190262 16.575165 32.524961 -389.00631 0 645400 -389.00639 -389.00639 7.5954688 13.081441 -2.7973688 12.502334 -389.00639 0 645500 -389.00641 -389.00641 4.4282851 4.7578105 8.6610623 -0.13401763 -389.00641 0 645600 -389.00642 -389.00642 2.96091 2.7399306 6.0433033 0.09949604 -389.00642 0 645700 -389.00643 -389.00643 -1.1182207 0.45747122 -1.389119 -2.4230142 -389.00643 0 645800 -389.00643 -389.00643 -0.41407146 0.0015980054 -0.59810431 -0.64570808 -389.00643 0 645900 -389.00643 -389.00643 -0.39553042 -0.1732996 -0.45576403 -0.55752762 -389.00643 0 646000 -389.00643 -389.00643 -0.12578506 -0.11630442 -0.15075421 -0.11029655 -389.00643 0 646100 -389.00643 -389.00643 -0.00028285408 -1.400127e-05 -0.00044956559 -0.00038499537 -389.00643 0 646200 -389.00643 -389.00643 -6.1050237e-07 -4.6271135e-06 1.2064997e-06 1.5891067e-06 -389.00643 0 646300 -389.00643 -389.00643 2.5357049e-08 3.6678107e-08 2.3260893e-08 1.6132148e-08 -389.00643 0 646399 -389.00643 -389.00643 -1.7396042e-09 -2.1362465e-09 -1.7757807e-09 -1.3067854e-09 -389.00643 0 Loop time of 1.29984 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005319393 -389.006430498 -389.006430498 Force two-norm initial, final = 0.348956 5.02318e-12 Force max component initial, final = 0.282129 2.59096e-12 Final line search alpha, max atom move = 1 2.59096e-12 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0765 | 1.0765 | 1.0765 | 0.0 | 82.82 Neigh | 0.075022 | 0.075022 | 0.075022 | 0.0 | 5.77 Comm | 0.037947 | 0.037947 | 0.037947 | 0.0 | 2.92 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.09 Other | | 0.1089 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646399 -388.99611 -388.99611 -212.15071 -218.91458 -78.84396 -338.69358 -388.99611 0 646400 -388.99616 -388.99616 38.471967 34.015599 130.94552 -49.545217 -388.99616 0 646500 -388.99862 -388.99862 -1.2535919 3.6980396 -5.8375224 -1.6212929 -388.99862 0 646600 -388.99863 -388.99863 0.21049537 0.070365228 0.27886894 0.28225193 -388.99863 0 646700 -388.99863 -388.99863 0.73501795 0.017341602 1.3107039 0.87700838 -388.99863 0 646800 -388.99864 -388.99864 0.022254671 -0.081322592 0.42561858 -0.27753198 -388.99864 0 646900 -388.99864 -388.99864 0.00070048699 -0.0081486021 0.010089931 0.00016013201 -388.99864 0 647000 -388.99864 -388.99864 7.7014954e-07 -6.8338284e-08 3.9004039e-06 -1.521617e-06 -388.99864 0 647100 -388.99864 -388.99864 1.9871091e-07 1.8644517e-07 2.0577e-07 2.0391756e-07 -388.99864 0 647200 -388.99864 -388.99864 -7.5453241e-08 -9.0890388e-08 -9.6032232e-08 -3.9437103e-08 -388.99864 0 647241 -388.99864 -388.99864 5.6051142e-10 -6.9018737e-10 4.3212985e-10 1.9395918e-09 -388.99864 0 Loop time of 0.987805 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 = -388.996109116 -388.998635389 -388.998635389 Force two-norm initial, final = 0.508391 5.36748e-12 Force max component initial, final = 0.410757 2.35224e-12 Final line search alpha, max atom move = 1 2.35224e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83392 | 0.83392 | 0.83392 | 0.0 | 84.42 Neigh | 0.036776 | 0.036776 | 0.036776 | 0.0 | 3.72 Comm | 0.028707 | 0.028707 | 0.028707 | 0.0 | 2.91 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.10 Other | | 0.08723 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 72 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 : 647241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647241 -388.99168 -388.99168 -275.15405 -279.41463 -99.394805 -446.65271 -388.99168 0 647300 -388.99602 -388.99602 -43.145405 -77.427126 -10.439889 -41.569199 -388.99602 0 647400 -388.9964 -388.9964 3.8710432 11.387918 -1.0094905 1.2347022 -388.9964 0 647500 -388.9964 -388.9964 1.6443468 -0.65483833 3.7993839 1.7884949 -388.9964 0 647600 -388.99641 -388.99641 -3.5091436 -12.881349 4.4483359 -2.0944178 -388.99641 0 647700 -388.99642 -388.99642 -0.14092487 -0.81944791 0.12498563 0.27168766 -388.99642 0 647782 -388.99642 -388.99642 -0.00083982218 0.0091578567 0.0014810714 -0.013158395 -388.99642 0 Loop time of 0.631582 on 1 procs for 541 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 = -388.991684879 -388.99641589 -388.99641589 Force two-norm initial, final = 0.663686 3.44769e-05 Force max component initial, final = 0.54144 1.59507e-05 Final line search alpha, max atom move = 1 1.59507e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49977 | 0.49977 | 0.49977 | 0.0 | 79.13 Neigh | 0.061034 | 0.061034 | 0.061034 | 0.0 | 9.66 Comm | 0.019702 | 0.019702 | 0.019702 | 0.0 | 3.12 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.09 Other | | 0.05042 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 115 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 : 647782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647782 -388.99905 -388.99905 -333.39296 -324.28309 -122.03459 -553.86121 -388.99905 0 647800 -389.00509 -389.00509 -32.676479 -15.049006 42.506242 -125.48667 -389.00509 0 647900 -389.00667 -389.00667 -12.690424 0.62803212 -9.313697 -29.385607 -389.00667 0 648000 -389.00673 -389.00673 -1.1262983 -1.4972742 -3.2804117 1.3987909 -389.00673 0 648100 -389.00673 -389.00673 -0.75724605 -1.9158496 -0.43409223 0.078203733 -389.00673 0 648200 -389.00673 -389.00673 -0.024032545 0.035956558 0.12846058 -0.23651477 -389.00673 0 648300 -389.00673 -389.00673 -0.003686693 0.011189238 -0.0036560644 -0.018593252 -389.00673 0 648400 -389.00673 -389.00673 -0.014505762 -0.011758323 -0.012651817 -0.019107146 -389.00673 0 648500 -389.00673 -389.00673 0.0049208965 0.00080498072 0.0051129582 0.0088447504 -389.00673 0 648572 -389.00673 -389.00673 -5.4317949e-07 -2.0153291e-06 5.4755314e-06 -5.0897408e-06 -389.00673 0 Loop time of 0.94778 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999049862 -389.006734259 -389.006734259 Force two-norm initial, final = 0.809365 1.04332e-08 Force max component initial, final = 0.67097 6.62679e-09 Final line search alpha, max atom move = 1 6.62679e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76754 | 0.76754 | 0.76754 | 0.0 | 80.98 Neigh | 0.072025 | 0.072025 | 0.072025 | 0.0 | 7.60 Comm | 0.028688 | 0.028688 | 0.028688 | 0.0 | 3.03 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00090027 | 0.00090027 | 0.00090027 | 0.0 | 0.09 Other | | 0.07845 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 143 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648572 -389.02589 -389.02589 -378.0749 -344.72345 -143.47516 -646.02609 -389.02589 0 648600 -389.03421 -389.03421 14.294839 19.804708 8.5405133 14.539295 -389.03421 0 648700 -389.03638 -389.03638 -3.8421578 -19.230468 -2.9429002 10.646895 -389.03638 0 648800 -389.03643 -389.03643 1.268002 1.435034 1.1595682 1.2094038 -389.03643 0 648900 -389.03644 -389.03644 0.062817713 -0.024108518 0.0090911719 0.20347049 -389.03644 0 649000 -389.03644 -389.03644 -0.035444612 -0.11690811 0.10956435 -0.098990073 -389.03644 0 649100 -389.03644 -389.03644 -0.014438447 -0.014711684 -0.028131407 -0.00047225077 -389.03644 0 649200 -389.03644 -389.03644 -0.020152266 -0.028504762 -0.017771733 -0.014180302 -389.03644 0 649300 -389.03644 -389.03644 3.945941e-05 0.0009837915 -0.00061672865 -0.00024868462 -389.03644 0 649400 -389.03644 -389.03644 1.3352998e-06 2.5706955e-05 1.9050729e-05 -4.0751784e-05 -389.03644 0 649500 -389.03644 -389.03644 4.5952156e-08 5.697163e-08 -8.2030591e-09 8.9087897e-08 -389.03644 0 649536 -389.03644 -389.03644 2.9097017e-10 1.821594e-10 -1.8123964e-09 2.5031475e-09 -389.03644 0 Loop time of 1.10946 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025893975 -389.03643657 -389.03643657 Force two-norm initial, final = 0.925397 6.51861e-12 Force max component initial, final = 0.781967 3.02998e-12 Final line search alpha, max atom move = 1 3.02998e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93222 | 0.93222 | 0.93222 | 0.0 | 84.02 Neigh | 0.049375 | 0.049375 | 0.049375 | 0.0 | 4.45 Comm | 0.031882 | 0.031882 | 0.031882 | 0.0 | 2.87 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.10 Other | | 0.09471 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649536 -389.07696 -389.07696 -398.04321 -332.7781 -158.34245 -703.00906 -389.07696 0 649600 -389.08789 -389.08789 -38.924303 -87.098847 -8.3051157 -21.368946 -389.08789 0 649700 -389.08882 -389.08882 -3.7394703 -2.5952756 -6.1845524 -2.4385828 -389.08882 0 649800 -389.08882 -389.08882 0.8532038 0.94636107 0.8314222 0.78182812 -389.08882 0 649900 -389.08883 -389.08883 -0.10914303 -0.12731993 -0.1151705 -0.084938659 -389.08883 0 650000 -389.08883 -389.08883 -2.7473164e-05 4.4591654e-05 7.3720996e-05 -0.00020073214 -389.08883 0 650100 -389.08883 -389.08883 3.6073255e-05 0.00010080908 7.8272217e-05 -7.0861532e-05 -389.08883 0 650200 -389.08883 -389.08883 8.313308e-07 8.7974822e-07 8.2593651e-07 7.8830766e-07 -389.08883 0 650300 -389.08883 -389.08883 2.0622901e-08 2.1782209e-08 1.5480191e-08 2.4606303e-08 -389.08883 0 650332 -389.08883 -389.08883 7.9980872e-10 2.2929087e-09 -1.0320363e-09 1.1385537e-09 -389.08883 0 Loop time of 0.94248 on 1 procs for 796 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 = -389.076960278 -389.088825018 -389.088825018 Force two-norm initial, final = 0.985616 4.11543e-12 Force max component initial, final = 0.85011 2.76997e-12 Final line search alpha, max atom move = 1 2.76997e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76373 | 0.76373 | 0.76373 | 0.0 | 81.03 Neigh | 0.070824 | 0.070824 | 0.070824 | 0.0 | 7.51 Comm | 0.028931 | 0.028931 | 0.028931 | 0.0 | 3.07 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.09 Other | | 0.07797 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 133 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650332 -389.15013 -389.15013 -387.31054 -289.35013 -161.90186 -710.67965 -389.15013 0 650400 -389.16033 -389.16033 -36.662792 -44.692904 -28.595692 -36.699779 -389.16033 0 650500 -389.1611 -389.1611 1.070945 1.6045559 0.018490035 1.5897892 -389.1611 0 650600 -389.1611 -389.1611 0.90683467 0.62607785 1.9128418 0.18158436 -389.1611 0 650700 -389.1611 -389.1611 0.082648397 1.1374039 -0.80814271 -0.081315969 -389.1611 0 650800 -389.1611 -389.1611 0.013685717 0.0088673956 0.026209991 0.0059797645 -389.1611 0 650900 -389.1611 -389.1611 0.00014843246 -0.00063294784 0.00043054322 0.00064770199 -389.1611 0 650906 -389.1611 -389.1611 -0.00016734574 0.00083460126 -0.0018835715 0.00054693308 -389.1611 0 Loop time of 0.645385 on 1 procs for 574 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 = -389.150127498 -389.161103816 -389.161103816 Force two-norm initial, final = 0.974823 4.97029e-06 Force max component initial, final = 0.858526 2.27323e-06 Final line search alpha, max atom move = 1 2.27323e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52825 | 0.52825 | 0.52825 | 0.0 | 81.85 Neigh | 0.044323 | 0.044323 | 0.044323 | 0.0 | 6.87 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 2.96 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.09 Other | | 0.053 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 94 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 : 650906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650906 -389.23656 -389.23656 -350.36241 -228.17805 -152.84251 -670.06666 -389.23656 0 651000 -389.24513 -389.24513 -14.28195 -35.954568 -9.14196 2.2506791 -389.24513 0 651100 -389.24518 -389.24518 -3.06352 0.89280495 -8.5386388 -1.5447262 -389.24518 0 651200 -389.24519 -389.24519 -0.13388654 -0.89050773 1.1263884 -0.63754032 -389.24519 0 651300 -389.24519 -389.24519 -0.02341954 -0.015705656 -0.017454639 -0.037098325 -389.24519 0 651400 -389.24519 -389.24519 -0.0024525024 -0.0021487756 -0.0026876195 -0.002521112 -389.24519 0 651500 -389.24519 -389.24519 -6.8842855e-05 -4.606683e-06 2.4974169e-06 -0.0002044193 -389.24519 0 651565 -389.24519 -389.24519 0.00031569825 0.00027651462 0.00020581622 0.0004647639 -389.24519 0 Loop time of 0.768452 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 = -389.236561329 -389.245186322 -389.245186322 Force two-norm initial, final = 0.900595 7.01854e-07 Force max component initial, final = 0.808735 5.61046e-07 Final line search alpha, max atom move = 1 5.61046e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62199 | 0.62199 | 0.62199 | 0.0 | 80.94 Neigh | 0.059638 | 0.059638 | 0.059638 | 0.0 | 7.76 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 3.00 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.06288 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651565 -389.32482 -389.32482 -298.23807 -167.18341 -133.46423 -594.06657 -389.32482 0 651600 -389.33023 -389.33023 38.287398 8.8597281 42.553637 63.44883 -389.33023 0 651700 -389.33077 -389.33077 -0.69470173 -0.39565151 1.4424017 -3.1308554 -389.33077 0 651800 -389.33078 -389.33078 -0.11213786 -0.13253874 -0.088771199 -0.11510364 -389.33078 0 651900 -389.33078 -389.33078 0.00078122947 -0.0030328581 -0.0036123954 0.0089889419 -389.33078 0 652000 -389.33078 -389.33078 4.6093353e-07 -2.9918362e-05 3.8973549e-05 -7.6723859e-06 -389.33078 0 652100 -389.33078 -389.33078 4.7484878e-08 -2.2989644e-08 1.1228129e-07 5.3162985e-08 -389.33078 0 652104 -389.33078 -389.33078 9.6101828e-09 9.6536043e-08 -8.0267226e-08 1.2561731e-08 -389.33078 0 Loop time of 0.644225 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 = -389.324822515 -389.330776991 -389.330776991 Force two-norm initial, final = 0.784799 1.69295e-10 Force max component initial, final = 0.716478 1.16341e-10 Final line search alpha, max atom move = 1 1.16341e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5202 | 0.5202 | 0.5202 | 0.0 | 80.75 Neigh | 0.051047 | 0.051047 | 0.051047 | 0.0 | 7.92 Comm | 0.019429 | 0.019429 | 0.019429 | 0.0 | 3.02 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.10 Other | | 0.05277 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 652104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652104 -389.40457 -389.40457 -241.76061 -119.83254 -107.58517 -497.86411 -389.40457 0 652200 -389.4082 -389.4082 6.8655231 -1.6067988 13.816877 8.3864915 -389.4082 0 652300 -389.40823 -389.40823 -0.22143426 -0.19698526 -0.16347896 -0.30383854 -389.40823 0 652400 -389.40823 -389.40823 -0.072493231 -0.071566277 -0.080606217 -0.0653072 -389.40823 0 652500 -389.40823 -389.40823 -9.8055244e-07 3.3809225e-05 4.5454672e-05 -8.2205553e-05 -389.40823 0 652600 -389.40823 -389.40823 2.2980964e-05 4.3637126e-06 4.2637373e-05 2.1941806e-05 -389.40823 0 652657 -389.40823 -389.40823 -4.2497881e-07 -4.188573e-07 -4.4745056e-07 -4.0862857e-07 -389.40823 0 Loop time of 0.616372 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 = -389.404568484 -389.408231769 -389.408231769 Force two-norm initial, final = 0.649087 9.9823e-10 Force max component initial, final = 0.600111 5.39104e-10 Final line search alpha, max atom move = 1 5.39104e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51141 | 0.51141 | 0.51141 | 0.0 | 82.97 Neigh | 0.03369 | 0.03369 | 0.03369 | 0.0 | 5.47 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.96 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.10 Other | | 0.05231 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 72 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 : 652657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652657 -389.46822 -389.46822 -187.34232 -91.409427 -78.872764 -391.74477 -389.46822 0 652700 -389.47004 -389.47004 -17.947602 -16.857871 -17.757449 -19.227488 -389.47004 0 652800 -389.47018 -389.47018 -8.7689847 -10.81514 -10.490747 -5.0010673 -389.47018 0 652900 -389.47019 -389.47019 -0.091544432 -0.24341732 -0.11260965 0.081393672 -389.47019 0 653000 -389.47019 -389.47019 -0.45394919 -0.6649345 -0.46987965 -0.22703341 -389.47019 0 653100 -389.47019 -389.47019 0.0027071931 0.0092551806 0.019582336 -0.020715937 -389.47019 0 653200 -389.47019 -389.47019 -8.4385294e-05 -8.5686471e-05 -7.2926841e-05 -9.454257e-05 -389.47019 0 653300 -389.47019 -389.47019 -5.7196146e-09 -5.0262781e-08 -2.5073591e-08 5.8177528e-08 -389.47019 0 653361 -389.47019 -389.47019 -4.0240233e-08 -1.155053e-08 -5.2231757e-08 -5.6938412e-08 -389.47019 0 Loop time of 0.815292 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 = energy tolerance Energy initial, next-to-last, final = -389.468219591 -389.470186816 -389.470186816 Force two-norm initial, final = 0.506652 9.93963e-11 Force max component initial, final = 0.471999 6.86141e-11 Final line search alpha, max atom move = 1 6.86141e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69017 | 0.69017 | 0.69017 | 0.0 | 84.65 Neigh | 0.030864 | 0.030864 | 0.030864 | 0.0 | 3.79 Comm | 0.023183 | 0.023183 | 0.023183 | 0.0 | 2.84 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.07018 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 653361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653361 -389.51115 -389.51115 -133.81749 -73.58716 -50.022883 -277.84242 -389.51115 0 653400 -389.51192 -389.51192 -3.847157 -9.0020249 -11.104096 8.5646501 -389.51192 0 653500 -389.51199 -389.51199 -0.15403949 -0.46908233 -0.73647084 0.74343471 -389.51199 0 653600 -389.51199 -389.51199 -1.4703269 -1.5636212 -2.2081184 -0.63924114 -389.51199 0 653700 -389.51199 -389.51199 -0.89650933 -1.640767 -0.20036868 -0.84839228 -389.51199 0 653800 -389.51199 -389.51199 0.10442907 0.21703537 0.10419003 -0.0079381833 -389.51199 0 653900 -389.51199 -389.51199 0.0018641802 0.0016263237 0.0048718839 -0.00090566688 -389.51199 0 653910 -389.51199 -389.51199 -0.0019253311 0.0013085726 -0.0029905852 -0.0040939807 -389.51199 0 Loop time of 0.652271 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 = -389.511151319 -389.511992818 -389.511992818 Force two-norm initial, final = 0.358686 6.42554e-06 Force max component initial, final = 0.334661 4.93176e-06 Final line search alpha, max atom move = 1 4.93176e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52428 | 0.52428 | 0.52428 | 0.0 | 80.38 Neigh | 0.053752 | 0.053752 | 0.053752 | 0.0 | 8.24 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 3.07 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.10 Other | | 0.05345 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 105 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 : 653910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653910 -389.53145 -389.53145 -79.679855 -54.866036 -23.227229 -160.9463 -389.53145 0 654000 -389.53166 -389.53166 -4.9264154 -12.201754 -1.507894 -1.0695985 -389.53166 0 654100 -389.53167 -389.53167 -0.38592772 -0.062908872 0.17261155 -1.2674858 -389.53167 0 654200 -389.53167 -389.53167 0.0040815145 -0.001558526 -0.0012910097 0.015094079 -389.53167 0 654300 -389.53167 -389.53167 0.00035834151 0.00066494648 -0.0003081906 0.00071826864 -389.53167 0 654400 -389.53167 -389.53167 1.7477693e-08 -6.9034663e-08 -7.0059601e-09 1.284737e-07 -389.53167 0 654500 -389.53167 -389.53167 6.9917394e-09 2.4976278e-09 4.0308353e-09 1.4446755e-08 -389.53167 0 654510 -389.53167 -389.53167 -1.2294825e-08 -1.4499915e-08 -9.4248888e-09 -1.295967e-08 -389.53167 0 Loop time of 0.664398 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 = -389.531451995 -389.53167172 -389.53167172 Force two-norm initial, final = 0.209257 2.66801e-11 Force max component initial, final = 0.19382 1.74593e-11 Final line search alpha, max atom move = 1 1.74593e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5638 | 0.5638 | 0.5638 | 0.0 | 84.86 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 3.71 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.85 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.09 Other | | 0.05626 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 654510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654510 -389.52973 -389.52973 -22.95332 -25.736093 0.25148479 -43.375351 -389.52973 0 654600 -389.52974 -389.52974 -1.1308941 -0.50120985 -1.6832838 -1.2081887 -389.52974 0 654700 -389.52974 -389.52974 -0.86891552 -0.20393143 -0.76280456 -1.6400106 -389.52974 0 654800 -389.52974 -389.52974 -0.63111413 -0.87299902 0.042935545 -1.0632789 -389.52974 0 654900 -389.52974 -389.52974 -0.02360994 0.14010865 -0.13667068 -0.074267784 -389.52974 0 655000 -389.52974 -389.52974 -0.00025373414 -0.00023121626 -0.0002664483 -0.00026353785 -389.52974 0 655100 -389.52974 -389.52974 -2.4065606e-05 -2.7132183e-05 -1.9338275e-05 -2.572636e-05 -389.52974 0 655200 -389.52974 -389.52974 -2.0270078e-08 -8.2007569e-08 1.2474836e-07 -1.0355102e-07 -389.52974 0 655300 -389.52974 -389.52974 -1.9438618e-08 -6.4503543e-09 -3.1939259e-08 -1.992624e-08 -389.52974 0 655343 -389.52974 -389.52974 -3.2423298e-09 2.8888093e-09 -3.5964223e-09 -9.0193765e-09 -389.52974 0 Loop time of 0.889301 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 = -389.529726722 -389.529737939 -389.529737939 Force two-norm initial, final = 0.061341 1.24537e-11 Force max component initial, final = 0.052229 1.08605e-11 Final line search alpha, max atom move = 1 1.08605e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78529 | 0.78529 | 0.78529 | 0.0 | 88.30 Neigh | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Comm | 0.023816 | 0.023816 | 0.023816 | 0.0 | 2.68 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.10 Other | | 0.07833 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 655343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655343 -389.50869 -389.50869 32.068975 9.9459868 18.354416 67.906521 -389.50869 0 655400 -389.50881 -389.50881 -1.497408 -0.35762156 -2.883185 -1.2514174 -389.50881 0 655500 -389.50881 -389.50881 -0.020505705 -0.030815242 -0.020153326 -0.010548546 -389.50881 0 655600 -389.50881 -389.50881 -0.0005829651 -0.0040551123 0.0037134916 -0.0014072746 -389.50881 0 655647 -389.50881 -389.50881 4.7624783e-05 9.8461668e-05 5.0803362e-06 3.9332344e-05 -389.50881 0 Loop time of 0.356306 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.508686875 -389.508813322 -389.508813322 Force two-norm initial, final = 0.09325 1.67826e-07 Force max component initial, final = 0.0817649 1.18564e-07 Final line search alpha, max atom move = 1 1.18564e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30019 | 0.30019 | 0.30019 | 0.0 | 84.25 Neigh | 0.014767 | 0.014767 | 0.014767 | 0.0 | 4.14 Comm | 0.010265 | 0.010265 | 0.010265 | 0.0 | 2.88 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.10 Other | | 0.03066 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 655647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655647 -389.47271 -389.47271 80.940713 46.09431 29.934586 166.79324 -389.47271 0 655700 -389.47315 -389.47315 -4.4886555 -8.560147 -0.050300682 -4.8555187 -389.47315 0 655800 -389.47317 -389.47317 0.51422847 -0.28389089 0.67912621 1.1474501 -389.47317 0 655900 -389.47317 -389.47317 1.3331023 2.226304 0.94968304 0.82331992 -389.47317 0 656000 -389.47317 -389.47317 1.879546 1.3511596 3.0616146 1.2258639 -389.47317 0 656100 -389.47317 -389.47317 0.0050574729 0.0017161878 0.0060697077 0.0073865232 -389.47317 0 656200 -389.47317 -389.47317 0.0022502866 0.0019620948 0.0024832319 0.002305533 -389.47317 0 656300 -389.47317 -389.47317 -0.00016743982 -0.00020922907 -1.4381548e-05 -0.00027870883 -389.47317 0 656336 -389.47317 -389.47317 -1.8628265e-06 1.3141298e-06 -3.0811515e-06 -3.8214577e-06 -389.47317 0 Loop time of 0.751733 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.472711472 -389.473166949 -389.473166949 Force two-norm initial, final = 0.220478 1.14867e-08 Force max component initial, final = 0.200842 4.60127e-09 Final line search alpha, max atom move = 1 4.60127e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64576 | 0.64576 | 0.64576 | 0.0 | 85.90 Neigh | 0.019284 | 0.019284 | 0.019284 | 0.0 | 2.57 Comm | 0.021029 | 0.021029 | 0.021029 | 0.0 | 2.80 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.10 Other | | 0.06477 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 44 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 : 656336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656336 -389.42721 -389.42721 120.93897 78.922766 35.575853 248.3183 -389.42721 0 656400 -389.42806 -389.42806 -0.75816375 2.034307 -2.4229883 -1.8858099 -389.42806 0 656500 -389.42808 -389.42808 0.83299938 -1.9122962 2.3544919 2.0568024 -389.42808 0 656600 -389.42809 -389.42809 -0.50454256 0.22401809 -1.1032964 -0.6343494 -389.42809 0 656700 -389.42809 -389.42809 -0.53646099 -0.50335151 -0.35995353 -0.74607793 -389.42809 0 656800 -389.42809 -389.42809 -0.061403534 -0.073227002 -0.045588118 -0.065395481 -389.42809 0 656900 -389.42809 -389.42809 -0.0012722195 0.0068378997 -0.010881094 0.00022653615 -389.42809 0 657000 -389.42809 -389.42809 -0.0059074381 0.0076075425 -0.020358822 -0.0049710348 -389.42809 0 657100 -389.42809 -389.42809 -0.0015013296 -0.00031329058 -0.0025979637 -0.0015927345 -389.42809 0 657200 -389.42809 -389.42809 -2.2598973e-07 -2.279703e-07 -2.3895341e-07 -2.1104547e-07 -389.42809 0 657300 -389.42809 -389.42809 -2.3915868e-10 -3.3652574e-08 1.9176985e-08 1.3758112e-08 -389.42809 0 657346 -389.42809 -389.42809 -5.8805265e-09 -4.1395826e-09 -1.693717e-08 3.4351733e-09 -389.42809 0 Loop time of 1.14742 on 1 procs for 1010 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 = -389.427210519 -389.428088093 -389.428088093 Force two-norm initial, final = 0.326804 2.24466e-11 Force max component initial, final = 0.299047 2.04034e-11 Final line search alpha, max atom move = 1 2.04034e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98448 | 0.98448 | 0.98448 | 0.0 | 85.80 Neigh | 0.027153 | 0.027153 | 0.027153 | 0.0 | 2.37 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 2.82 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0012372 | 0.0012372 | 0.0012372 | 0.0 | 0.11 Other | | 0.102 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 657346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657346 -389.37793 -389.37793 150.82969 106.01188 36.914754 309.56242 -389.37793 0 657400 -389.37911 -389.37911 22.563794 21.103214 21.799052 24.789115 -389.37911 0 657500 -389.3792 -389.3792 -0.35569838 -0.17298356 -0.4591765 -0.43493509 -389.3792 0 657600 -389.3792 -389.3792 0.19572405 0.44842171 0.016606546 0.12214389 -389.3792 0 657700 -389.3792 -389.3792 -0.0095784858 -0.0096207558 -0.009132239 -0.0099824626 -389.3792 0 657800 -389.3792 -389.3792 -6.7234684e-08 -2.9471178e-06 2.4118123e-06 3.3360145e-07 -389.3792 0 657900 -389.3792 -389.3792 5.9974585e-08 2.6800106e-08 9.1293197e-08 6.1830453e-08 -389.3792 0 657993 -389.3792 -389.3792 2.0679542e-09 3.22283e-09 3.8878873e-09 -9.0685473e-10 -389.3792 0 Loop time of 0.709184 on 1 procs for 647 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 = -389.377930261 -389.37920451 -389.37920451 Force two-norm initial, final = 0.406959 6.50721e-12 Force max component initial, final = 0.372875 4.68497e-12 Final line search alpha, max atom move = 1 4.68497e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59497 | 0.59497 | 0.59497 | 0.0 | 83.89 Neigh | 0.033136 | 0.033136 | 0.033136 | 0.0 | 4.67 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 2.89 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.10 Other | | 0.05976 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 657993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657993 -389.33028 -389.33028 169.93942 125.07255 35.819929 348.92577 -389.33028 0 658000 -389.33111 -389.33111 9.0886691 7.7314849 -6.2523062 25.786829 -389.33111 0 658100 -389.33181 -389.33181 2.9443368 10.186561 3.8161334 -5.1696843 -389.33181 0 658200 -389.33182 -389.33182 -0.5795274 -1.3775171 0.32308303 -0.68414815 -389.33182 0 658300 -389.33182 -389.33182 0.097891511 -0.31864248 0.0016208874 0.61069612 -389.33182 0 658400 -389.33182 -389.33182 -9.5579833e-05 -0.0057493802 0.00064097713 0.0048216635 -389.33182 0 658500 -389.33182 -389.33182 -0.0030386202 -0.0036857753 -0.0012900185 -0.004140067 -389.33182 0 658600 -389.33182 -389.33182 8.1775273e-08 8.5865639e-07 -3.642138e-06 3.0288075e-06 -389.33182 0 658700 -389.33182 -389.33182 -1.5272162e-07 -4.0310516e-08 -1.0630032e-06 6.4514891e-07 -389.33182 0 658800 -389.33182 -389.33182 7.2118195e-09 7.5906914e-09 5.8278819e-09 8.2168853e-09 -389.33182 0 658831 -389.33182 -389.33182 -1.6298876e-09 -5.1757618e-09 6.2674644e-11 2.2342429e-10 -389.33182 0 Loop time of 0.950563 on 1 procs for 838 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 = -389.330283238 -389.331821747 -389.331821747 Force two-norm initial, final = 0.458297 9.19555e-12 Force max component initial, final = 0.420394 6.23727e-12 Final line search alpha, max atom move = 1 6.23727e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80738 | 0.80738 | 0.80738 | 0.0 | 84.94 Neigh | 0.031541 | 0.031541 | 0.031541 | 0.0 | 3.32 Comm | 0.027292 | 0.027292 | 0.027292 | 0.0 | 2.87 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.10 Other | | 0.08321 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 658831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658831 -389.28872 -389.28872 176.41202 132.56868 33.392069 363.27532 -389.28872 0 658900 -389.29023 -389.29023 7.4972297 16.682824 -6.0099428 11.818808 -389.29023 0 659000 -389.2903 -389.2903 0.1786421 0.3835056 0.014408188 0.13801251 -389.2903 0 659100 -389.2903 -389.2903 0.16277829 0.081356914 0.025744166 0.38123379 -389.2903 0 659200 -389.2903 -389.2903 -0.024946724 -0.017198502 -0.13874804 0.081106374 -389.2903 0 659300 -389.2903 -389.2903 -5.8382675e-05 -7.5596695e-05 -0.0014001818 0.0013006305 -389.2903 0 659400 -389.2903 -389.2903 -1.5308375e-08 5.6086615e-06 -2.0958496e-05 1.530391e-05 -389.2903 0 659500 -389.2903 -389.2903 1.0341157e-09 -1.5034644e-09 1.8456657e-09 2.7601459e-09 -389.2903 0 659553 -389.2903 -389.2903 -1.6387054e-08 -1.6548598e-08 -2.3685672e-08 -8.9268911e-09 -389.2903 0 Loop time of 0.816536 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 = -389.288720505 -389.290296858 -389.290296858 Force two-norm initial, final = 0.475945 3.66173e-11 Force max component initial, final = 0.437812 2.85612e-11 Final line search alpha, max atom move = 1 2.85612e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69274 | 0.69274 | 0.69274 | 0.0 | 84.84 Neigh | 0.028846 | 0.028846 | 0.028846 | 0.0 | 3.53 Comm | 0.023513 | 0.023513 | 0.023513 | 0.0 | 2.88 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.10 Other | | 0.07049 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 659553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659553 -389.25623 -389.25623 168.50231 124.76613 30.398331 350.34248 -389.25623 0 659600 -389.25745 -389.25745 -45.915133 -35.120531 -32.920773 -69.704094 -389.25745 0 659700 -389.25757 -389.25757 -1.1556795 -9.6058437 -3.4996006 9.6384059 -389.25757 0 659800 -389.25758 -389.25758 0.3430251 0.5851157 -0.082695562 0.52665517 -389.25758 0 659900 -389.25758 -389.25758 0.070278707 0.071448395 0.072941648 0.066446079 -389.25758 0 660000 -389.25758 -389.25758 0.0077850241 -0.022351126 0.029628223 0.016077975 -389.25758 0 660025 -389.25758 -389.25758 0.019415431 0.021788985 0.018104525 0.018352784 -389.25758 0 Loop time of 0.564054 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 = -389.256227494 -389.257578509 -389.257578509 Force two-norm initial, final = 0.455973 4.159e-05 Force max component initial, final = 0.422361 2.62738e-05 Final line search alpha, max atom move = 1 2.62738e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45033 | 0.45033 | 0.45033 | 0.0 | 79.84 Neigh | 0.050427 | 0.050427 | 0.050427 | 0.0 | 8.94 Comm | 0.017349 | 0.017349 | 0.017349 | 0.0 | 3.08 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04535 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 102 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 : 660025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660025 -389.23415 -389.23415 145.63753 99.15656 27.130094 310.62592 -389.23415 0 660100 -389.23505 -389.23505 8.6919908 -0.24677042 35.054437 -8.7316947 -389.23505 0 660200 -389.23508 -389.23508 0.023339967 0.079459522 0.0031055971 -0.01254522 -389.23508 0 660300 -389.23508 -389.23508 0.076313605 0.077178114 0.041296982 0.11046572 -389.23508 0 660400 -389.23508 -389.23508 -0.00025311227 0.00053485974 -0.001067231 -0.00022696552 -389.23508 0 660500 -389.23508 -389.23508 -1.2347831e-07 -5.4906451e-07 -8.2061387e-07 9.9924344e-07 -389.23508 0 660600 -389.23508 -389.23508 -1.5289925e-07 -1.6517507e-07 -1.4859267e-07 -1.4493001e-07 -389.23508 0 660651 -389.23508 -389.23508 -1.8532817e-09 -3.2161969e-09 -9.8159234e-10 -1.3620557e-09 -389.23508 0 Loop time of 0.703325 on 1 procs for 626 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 = -389.234147704 -389.235078462 -389.235078462 Force two-norm initial, final = 0.398451 7.35888e-12 Force max component initial, final = 0.374597 3.87935e-12 Final line search alpha, max atom move = 1 3.87935e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58677 | 0.58677 | 0.58677 | 0.0 | 83.43 Neigh | 0.036143 | 0.036143 | 0.036143 | 0.0 | 5.14 Comm | 0.02036 | 0.02036 | 0.02036 | 0.0 | 2.89 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.05928 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 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 : 660651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660651 -389.22251 -389.22251 112.21322 59.578985 24.833564 252.22713 -389.22251 0 660700 -389.22297 -389.22297 4.8524309 -1.218273 -0.82938641 16.604952 -389.22297 0 660800 -389.22301 -389.22301 0.012223438 -0.1182165 -0.096345706 0.25123252 -389.22301 0 660900 -389.22301 -389.22301 -0.23011923 -0.25020804 -0.22585602 -0.21429363 -389.22301 0 661000 -389.22301 -389.22301 -0.035192348 -0.10631543 -0.099911528 0.10064991 -389.22301 0 661016 -389.22301 -389.22301 0.015819375 0.014568802 0.017607493 0.01528183 -389.22301 0 Loop time of 0.420829 on 1 procs for 365 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222514354 -389.223006789 -389.223006789 Force two-norm initial, final = 0.315916 3.63932e-05 Force max component initial, final = 0.304255 2.12467e-05 Final line search alpha, max atom move = 1 2.12467e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34836 | 0.34836 | 0.34836 | 0.0 | 82.78 Neigh | 0.023461 | 0.023461 | 0.023461 | 0.0 | 5.57 Comm | 0.012399 | 0.012399 | 0.012399 | 0.0 | 2.95 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.11 Other | | 0.03607 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 661016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661016 -389.22076 -389.22076 73.710051 13.406606 24.799294 182.92425 -389.22076 0 661100 -389.22094 -389.22094 3.0982898 3.0349591 3.2474005 3.0125097 -389.22094 0 661200 -389.22095 -389.22095 0.27607196 0.24688884 0.37269791 0.20862912 -389.22095 0 661300 -389.22095 -389.22095 0.015836953 0.0069590358 0.010063668 0.030488153 -389.22095 0 661400 -389.22095 -389.22095 0.090226441 0.0081299105 0.097011892 0.16553752 -389.22095 0 661457 -389.22095 -389.22095 6.3197044e-06 0.004172898 -0.0028345638 -0.0013193751 -389.22095 0 Loop time of 0.47583 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220758036 -389.220949903 -389.220949903 Force two-norm initial, final = 0.224316 6.6127e-06 Force max component initial, final = 0.220702 5.03552e-06 Final line search alpha, max atom move = 1 5.03552e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39755 | 0.39755 | 0.39755 | 0.0 | 83.55 Neigh | 0.023987 | 0.023987 | 0.023987 | 0.0 | 5.04 Comm | 0.013689 | 0.013689 | 0.013689 | 0.0 | 2.88 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.04006 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 661457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661457 -389.22814 -389.22814 34.180906 -32.976121 26.352646 109.16619 -389.22814 0 661500 -389.22824 -389.22824 1.5752615 -0.3078544 2.2728918 2.7607471 -389.22824 0 661600 -389.22824 -389.22824 -0.078454551 -0.073281433 -0.016598051 -0.14548417 -389.22824 0 661700 -389.22824 -389.22824 -0.0091928798 0.0022874341 -0.01140454 -0.018461533 -389.22824 0 661800 -389.22824 -389.22824 -7.2335291e-05 -0.00012544927 -4.1458883e-05 -5.0097718e-05 -389.22824 0 661841 -389.22824 -389.22824 -1.5390039e-07 -3.626054e-07 -6.2592553e-08 -3.6503224e-08 -389.22824 0 Loop time of 0.411962 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 = -389.228143339 -389.228243435 -389.228243435 Force two-norm initial, final = 0.144749 9.7047e-09 Force max component initial, final = 0.131728 2.16633e-09 Final line search alpha, max atom move = 1 2.16633e-09 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35024 | 0.35024 | 0.35024 | 0.0 | 85.02 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 3.36 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 2.97 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.11 Other | | 0.03512 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 661841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661841 -389.24381 -389.24381 -2.1796159 -72.944974 29.080418 37.325708 -389.24381 0 661900 -389.24401 -389.24401 0.023816984 0.01191641 0.019766839 0.039767704 -389.24401 0 662000 -389.24401 -389.24401 0.0016419406 -0.00015364759 0.0024305697 0.0026488998 -389.24401 0 662100 -389.24401 -389.24401 7.5478046e-05 0.00029213721 -7.4366855e-05 8.6637837e-06 -389.24401 0 662200 -389.24401 -389.24401 -4.3655269e-06 6.4669061e-07 4.3811599e-06 -1.8124431e-05 -389.24401 0 662300 -389.24401 -389.24401 2.8119643e-09 4.7203396e-09 -1.9253929e-09 5.6409463e-09 -389.24401 0 662367 -389.24401 -389.24401 1.2563081e-09 7.4226467e-09 -1.2233705e-08 8.5799822e-09 -389.24401 0 Loop time of 0.553077 on 1 procs for 526 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 = -389.24381436 -389.244008018 -389.244008018 Force two-norm initial, final = 0.116053 2.27673e-11 Force max component initial, final = 0.088025 1.47614e-11 Final line search alpha, max atom move = 1 1.47614e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48517 | 0.48517 | 0.48517 | 0.0 | 87.72 Neigh | 0.0027993 | 0.0027993 | 0.0027993 | 0.0 | 0.51 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 2.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.10 Other | | 0.0494 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 662367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662367 -389.2666 -389.2666 -33.079201 -103.00974 31.470964 -27.698823 -389.2666 0 662400 -389.26697 -389.26697 -6.4941947 -3.393218 0.90703389 -16.9964 -389.26697 0 662500 -389.26698 -389.26698 0.20250325 0.0049983269 0.2151845 0.38732692 -389.26698 0 662600 -389.26698 -389.26698 0.24585384 0.48296442 0.18367116 0.070925948 -389.26698 0 662700 -389.26698 -389.26698 0.016189777 -0.007778228 0.048288134 0.0080594252 -389.26698 0 662800 -389.26698 -389.26698 -0.00017799604 -0.0022672366 0.0044325175 -0.002699269 -389.26698 0 662900 -389.26698 -389.26698 -2.4462338e-07 -1.6021705e-07 -9.7415852e-08 -4.7623724e-07 -389.26698 0 663000 -389.26698 -389.26698 -2.0619437e-08 7.9469618e-09 -2.7612141e-08 -4.2193131e-08 -389.26698 0 663074 -389.26698 -389.26698 2.9838404e-09 2.2911334e-09 3.9616263e-09 2.6987614e-09 -389.26698 0 Loop time of 0.716798 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 = -389.266596166 -389.266976356 -389.266976356 Force two-norm initial, final = 0.148885 6.88347e-12 Force max component initial, final = 0.124302 4.77953e-12 Final line search alpha, max atom move = 1 4.77953e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62561 | 0.62561 | 0.62561 | 0.0 | 87.28 Neigh | 0.0065529 | 0.0065529 | 0.0065529 | 0.0 | 0.91 Comm | 0.020041 | 0.020041 | 0.020041 | 0.0 | 2.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.10 Other | | 0.06373 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 663074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663074 -389.29469 -389.29469 -56.928712 -121.3343 32.604536 -82.056369 -389.29469 0 663100 -389.29519 -389.29519 10.320176 7.6688981 17.886222 5.4054081 -389.29519 0 663200 -389.29524 -389.29524 0.089637185 0.27934449 0.0063124505 -0.016745384 -389.29524 0 663300 -389.29524 -389.29524 0.24394455 0.3402084 0.35951911 0.032106148 -389.29524 0 663400 -389.29524 -389.29524 0.56765795 0.69914933 0.69501585 0.30880868 -389.29524 0 663500 -389.29524 -389.29524 -0.0012743325 -0.0058292059 -0.0028126252 0.0048188337 -389.29524 0 663579 -389.29524 -389.29524 -0.0075371982 -0.0081967182 -0.008029152 -0.0063857245 -389.29524 0 Loop time of 0.552011 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 = -389.294692193 -389.295242885 -389.295242885 Force two-norm initial, final = 0.195374 1.59081e-05 Force max component initial, final = 0.146401 9.89057e-06 Final line search alpha, max atom move = 1 9.89057e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4647 | 0.4647 | 0.4647 | 0.0 | 84.18 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 4.22 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 2.89 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04742 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 663579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663579 -389.32546 -389.32546 -71.291892 -125.65325 32.374373 -120.5968 -389.32546 0 663600 -389.32602 -389.32602 -2.2155372 0.44172537 -5.3452452 -1.7430919 -389.32602 0 663700 -389.32608 -389.32608 0.24022745 -0.11083712 0.028686932 0.80283254 -389.32608 0 663800 -389.32608 -389.32608 0.19739794 0.33104467 0.19088139 0.070267769 -389.32608 0 663900 -389.32608 -389.32608 -0.04734703 -0.17093697 -0.066143675 0.095039556 -389.32608 0 664000 -389.32608 -389.32608 0.0033453739 -0.069753405 0.036484074 0.043305453 -389.32608 0 664100 -389.32608 -389.32608 -7.9506316e-05 -8.3985338e-05 -6.6515014e-06 -0.00014788211 -389.32608 0 664200 -389.32608 -389.32608 4.1937649e-05 6.7013246e-06 3.5104954e-05 8.4006668e-05 -389.32608 0 664300 -389.32608 -389.32608 1.1945239e-08 1.0459896e-07 6.6206008e-09 -7.5383845e-08 -389.32608 0 664400 -389.32608 -389.32608 4.3425941e-09 5.7259466e-09 4.9291233e-09 2.3727125e-09 -389.32608 0 664405 -389.32608 -389.32608 -1.4351489e-09 2.0978454e-09 -2.0132183e-09 -4.3900738e-09 -389.32608 0 Loop time of 0.923425 on 1 procs for 826 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 = -389.325462538 -389.326080863 -389.326080863 Force two-norm initial, final = 0.22645 9.51122e-12 Force max component initial, final = 0.151594 5.29634e-12 Final line search alpha, max atom move = 1 5.29634e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80317 | 0.80317 | 0.80317 | 0.0 | 86.98 Neigh | 0.0095115 | 0.0095115 | 0.0095115 | 0.0 | 1.03 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 2.79 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.03 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.10 Other | | 0.0838 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 664405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664405 -389.35543 -389.35543 -74.404553 -115.27223 31.365944 -139.30737 -389.35543 0 664500 -389.35597 -389.35597 3.2520775 -1.8011171 3.2683099 8.2890396 -389.35597 0 664600 -389.35598 -389.35598 1.932562 1.7479942 -0.3848986 4.4345903 -389.35598 0 664700 -389.35598 -389.35598 0.91775815 1.217392 1.9379074 -0.40202495 -389.35598 0 664800 -389.35598 -389.35598 0.18168748 -0.25239438 0.81301865 -0.015561824 -389.35598 0 664900 -389.35598 -389.35598 0.10003838 0.37053009 0.066341632 -0.13675659 -389.35598 0 665000 -389.35598 -389.35598 -0.00062028166 0.023515074 -0.065897307 0.040521389 -389.35598 0 665081 -389.35598 -389.35598 -0.0025484319 0.0059409543 -0.0026582026 -0.010928047 -389.35598 0 Loop time of 0.762635 on 1 procs for 676 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 = -389.355433689 -389.355982824 -389.355982824 Force two-norm initial, final = 0.231627 1.80648e-05 Force max component initial, final = 0.168043 1.31824e-05 Final line search alpha, max atom move = 1 1.31824e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64144 | 0.64144 | 0.64144 | 0.0 | 84.11 Neigh | 0.032173 | 0.032173 | 0.032173 | 0.0 | 4.22 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 2.89 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.10 Other | | 0.06609 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 665081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665081 -389.38052 -389.38052 -67.103463 -93.827689 30.504107 -137.98681 -389.38052 0 665100 -389.38085 -389.38085 -7.1954646 10.856027 -39.117388 6.674967 -389.38085 0 665200 -389.3809 -389.3809 -1.0394673 -1.544012 -2.108778 0.53438818 -389.3809 0 665300 -389.3809 -389.3809 0.03555552 0.044303853 0.16010164 -0.097738935 -389.3809 0 665400 -389.3809 -389.3809 0.00077300641 -0.00013720772 0.0074886899 -0.0050324629 -389.3809 0 665500 -389.3809 -389.3809 -0.028483402 -0.03321195 -0.018672242 -0.033566014 -389.3809 0 665600 -389.3809 -389.3809 4.5347653e-06 -0.00012601195 8.0299774e-05 5.9316473e-05 -389.3809 0 665700 -389.3809 -389.3809 2.3074796e-06 -2.3234115e-07 6.84029e-06 3.1448986e-07 -389.3809 0 665784 -389.3809 -389.3809 1.6747819e-09 2.116763e-09 -2.5585072e-09 5.4660899e-09 -389.3809 0 Loop time of 0.778079 on 1 procs for 703 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 = -389.380522818 -389.380898646 -389.380898646 Force two-norm initial, final = 0.211467 1.66258e-11 Force max component initial, final = 0.166426 6.59287e-12 Final line search alpha, max atom move = 1 6.59287e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66481 | 0.66481 | 0.66481 | 0.0 | 85.44 Neigh | 0.021351 | 0.021351 | 0.021351 | 0.0 | 2.74 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.0688 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 39 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 : 665784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665784 -389.39646 -389.39646 -49.828505 -65.800797 32.781744 -116.46646 -389.39646 0 665800 -389.3966 -389.3966 16.938435 27.974034 -23.029188 45.870458 -389.3966 0 665900 -389.39663 -389.39663 0.33116637 0.056580793 0.70053997 0.23637834 -389.39663 0 666000 -389.39664 -389.39664 0.33921526 0.25891906 0.41634208 0.34238463 -389.39664 0 666100 -389.39664 -389.39664 -0.050919032 -0.068999854 -0.079767714 -0.0039895274 -389.39664 0 666167 -389.39664 -389.39664 0.0005881916 0.0064560617 0.0013782232 -0.0060697101 -389.39664 0 Loop time of 0.40074 on 1 procs for 383 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396464098 -389.39663549 -389.39663549 Force two-norm initial, final = 0.169077 1.24953e-05 Force max component initial, final = 0.140453 7.78539e-06 Final line search alpha, max atom move = 1 7.78539e-06 Iterations, force evaluations = 383 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34589 | 0.34589 | 0.34589 | 0.0 | 86.31 Neigh | 0.0077608 | 0.0077608 | 0.0077608 | 0.0 | 1.94 Comm | 0.011431 | 0.011431 | 0.011431 | 0.0 | 2.85 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.10 Other | | 0.03516 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 666167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666167 -389.39933 -389.39933 -24.33011 -37.476215 40.415119 -75.929234 -389.39933 0 666200 -389.39936 -389.39936 3.2421046 1.7709546 8.3622051 -0.40684587 -389.39936 0 666300 -389.39937 -389.39937 0.50948188 0.80834476 0.69415126 0.025949614 -389.39937 0 666400 -389.39937 -389.39937 0.3307426 0.33403731 0.51520888 0.14298162 -389.39937 0 666500 -389.39937 -389.39937 0.2846291 0.19783907 0.56004422 0.096004011 -389.39937 0 666600 -389.39937 -389.39937 -0.015029918 -0.024506633 -0.0041798772 -0.016403245 -389.39937 0 666700 -389.39937 -389.39937 -3.2681413e-05 -0.00018070019 -0.00010013863 0.00018279459 -389.39937 0 666800 -389.39937 -389.39937 -1.8919868e-07 -1.0214995e-05 -3.196112e-06 1.2843511e-05 -389.39937 0 666900 -389.39937 -389.39937 -4.7267317e-08 -1.7096001e-06 1.8507563e-06 -2.8295808e-07 -389.39937 0 667000 -389.39937 -389.39937 1.1100713e-08 3.2649797e-08 -1.1702336e-08 1.2354677e-08 -389.39937 0 667002 -389.39937 -389.39937 7.4486215e-09 5.6620866e-09 1.0198216e-08 6.4855617e-09 -389.39937 0 Loop time of 0.872021 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 = -389.399330012 -389.399365762 -389.399365762 Force two-norm initial, final = 0.113461 2.16302e-11 Force max component initial, final = 0.0915588 1.22959e-11 Final line search alpha, max atom move = 1 1.22959e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75813 | 0.75813 | 0.75813 | 0.0 | 86.94 Neigh | 0.0109 | 0.0109 | 0.0109 | 0.0 | 1.25 Comm | 0.024163 | 0.024163 | 0.024163 | 0.0 | 2.77 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.10 Other | | 0.07777 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 667002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667002 -389.38614 -389.38614 6.1131835 -15.759337 52.878804 -18.779917 -389.38614 0 667100 -389.38622 -389.38622 -0.057874612 -0.065523799 -0.076897164 -0.031202872 -389.38622 0 667200 -389.38622 -389.38622 -0.011359603 -0.0051539087 -0.014899958 -0.014024943 -389.38622 0 667300 -389.38622 -389.38622 -0.015442177 -0.011865413 -0.012409149 -0.02205197 -389.38622 0 667400 -389.38622 -389.38622 -0.0031656242 -0.0043455811 -0.0024040281 -0.0027472636 -389.38622 0 667500 -389.38622 -389.38622 -7.8855533e-08 3.6809691e-07 9.4692659e-07 -1.5515901e-06 -389.38622 0 667600 -389.38622 -389.38622 3.8577022e-08 3.6808895e-08 4.4452997e-08 3.4469172e-08 -389.38622 0 667700 -389.38622 -389.38622 -3.0994561e-09 -1.095967e-10 -4.5687399e-09 -4.6200316e-09 -389.38622 0 667752 -389.38622 -389.38622 -6.280787e-10 -8.7608738e-10 2.8553536e-10 -1.2936841e-09 -389.38622 0 Loop time of 0.795229 on 1 procs for 750 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 = -389.386141905 -389.386220121 -389.386220121 Force two-norm initial, final = 0.0775944 2.20546e-12 Force max component initial, final = 0.0637609 1.55999e-12 Final line search alpha, max atom move = 1 1.55999e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69581 | 0.69581 | 0.69581 | 0.0 | 87.50 Neigh | 0.0047753 | 0.0047753 | 0.0047753 | 0.0 | 0.60 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 2.77 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.11 Other | | 0.07157 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 667752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667752 -389.35551 -389.35551 42.268433 2.5569142 69.399299 54.849087 -389.35551 0 667800 -389.35591 -389.35591 3.1743569 4.1988438 2.2390996 3.0851273 -389.35591 0 667900 -389.35592 -389.35592 0.14079688 0.60360611 -1.0532319 0.87201647 -389.35592 0 668000 -389.35592 -389.35592 0.014201151 0.017104234 0.022627787 0.002871433 -389.35592 0 668100 -389.35592 -389.35592 0.0049096674 0.0049148382 -0.0013736131 0.011187777 -389.35592 0 668200 -389.35592 -389.35592 -0.00064370952 -0.00037873602 -0.00067213357 -0.00088025897 -389.35592 0 668300 -389.35592 -389.35592 -2.7163695e-05 -2.329523e-05 -3.1889842e-05 -2.6306014e-05 -389.35592 0 668340 -389.35592 -389.35592 1.9812587e-07 -3.0779543e-06 -8.1994805e-07 4.49228e-06 -389.35592 0 Loop time of 0.63428 on 1 procs for 588 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 = -389.355505478 -389.355916916 -389.355916916 Force two-norm initial, final = 0.127229 6.65814e-09 Force max component initial, final = 0.0836825 5.41699e-09 Final line search alpha, max atom move = 1 5.41699e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55154 | 0.55154 | 0.55154 | 0.0 | 86.96 Neigh | 0.0056014 | 0.0056014 | 0.0056014 | 0.0 | 0.88 Comm | 0.017623 | 0.017623 | 0.017623 | 0.0 | 2.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.11 Other | | 0.05867 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 668340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668340 -389.30809 -389.30809 87.208281 27.935993 88.260668 145.42818 -389.30809 0 668400 -389.30923 -389.30923 -1.4338733 -4.5874242 -4.2672559 4.5530603 -389.30923 0 668500 -389.30925 -389.30925 0.74524242 0.70894962 0.95120623 0.57557141 -389.30925 0 668600 -389.30925 -389.30925 0.0039302298 0.099017149 -0.13934842 0.05212196 -389.30925 0 668658 -389.30925 -389.30925 0.026511089 -0.012657461 0.023790284 0.068400444 -389.30925 0 Loop time of 0.36159 on 1 procs for 318 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308087197 -389.309251032 -389.309251032 Force two-norm initial, final = 0.234293 9.05388e-05 Force max component initial, final = 0.175374 8.24858e-05 Final line search alpha, max atom move = 1 8.24858e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30259 | 0.30259 | 0.30259 | 0.0 | 83.68 Neigh | 0.016563 | 0.016563 | 0.016563 | 0.0 | 4.58 Comm | 0.010515 | 0.010515 | 0.010515 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.09 Other | | 0.03152 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 668658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668658 -389.24704 -389.24704 141.28822 68.71512 107.18071 247.96882 -389.24704 0 668700 -389.2494 -389.2494 5.2536691 39.577848 -23.545124 -0.27171705 -389.2494 0 668800 -389.24949 -389.24949 -3.322677 -4.9044259 -1.3303001 -3.7333049 -389.24949 0 668900 -389.24949 -389.24949 -1.3925949 -0.34082039 -2.3752322 -1.4617322 -389.24949 0 669000 -389.24949 -389.24949 -1.1302437 0.05117736 -1.4222396 -2.0196689 -389.24949 0 669100 -389.24949 -389.24949 0.035147192 0.047328621 0.068793282 -0.010680327 -389.24949 0 669200 -389.24949 -389.24949 -0.059987198 -0.043393118 -0.050027101 -0.086541375 -389.24949 0 669300 -389.24949 -389.24949 0.0018799636 -0.0034934592 -0.0097455562 0.018878906 -389.24949 0 669400 -389.24949 -389.24949 0.0011084926 0.010843657 -0.0085997418 0.0010815624 -389.24949 0 669500 -389.24949 -389.24949 8.2765198e-06 8.3225254e-06 8.273682e-06 8.2333521e-06 -389.24949 0 669600 -389.24949 -389.24949 1.1102689e-08 1.5705179e-08 2.0411649e-08 -2.8087594e-09 -389.24949 0 669644 -389.24949 -389.24949 -1.390932e-08 -1.1948033e-08 -1.4577852e-08 -1.5202074e-08 -389.24949 0 Loop time of 1.06431 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 = -389.247041536 -389.249489812 -389.249489812 Force two-norm initial, final = 0.366783 3.20659e-11 Force max component initial, final = 0.299085 1.83356e-11 Final line search alpha, max atom move = 1 1.83356e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91315 | 0.91315 | 0.91315 | 0.0 | 85.80 Neigh | 0.026423 | 0.026423 | 0.026423 | 0.0 | 2.48 Comm | 0.029986 | 0.029986 | 0.029986 | 0.0 | 2.82 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.09 Other | | 0.09354 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 669644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669644 -389.17828 -389.17828 199.47914 121.79535 123.14033 353.50176 -389.17828 0 669700 -389.18236 -389.18236 10.182613 6.0958451 13.789391 10.662602 -389.18236 0 669800 -389.18255 -389.18255 0.159785 1.3197092 -1.2903205 0.44996628 -389.18255 0 669900 -389.18255 -389.18255 0.0023716696 -0.1770598 0.067165262 0.11700955 -389.18255 0 670000 -389.18255 -389.18255 -6.3353934e-06 -2.0920852e-05 -5.445408e-05 5.6368752e-05 -389.18255 0 670100 -389.18255 -389.18255 2.4841636e-06 2.6952169e-06 2.3453047e-06 2.4119691e-06 -389.18255 0 670159 -389.18255 -389.18255 -2.2716408e-07 -2.7873102e-07 -1.7434406e-07 -2.2841716e-07 -389.18255 0 Loop time of 0.57417 on 1 procs for 515 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 = -389.178276593 -389.182551764 -389.182551764 Force two-norm initial, final = 0.50839 4.87071e-10 Force max component initial, final = 0.426504 3.36489e-10 Final line search alpha, max atom move = 1 3.36489e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48348 | 0.48348 | 0.48348 | 0.0 | 84.20 Neigh | 0.023382 | 0.023382 | 0.023382 | 0.0 | 4.07 Comm | 0.016708 | 0.016708 | 0.016708 | 0.0 | 2.91 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.10 Other | | 0.04992 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 670159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670159 -389.11001 -389.11001 255.73745 182.65036 133.06123 451.50074 -389.11001 0 670200 -389.11602 -389.11602 -18.3382 -17.80701 -19.26883 -17.938762 -389.11602 0 670300 -389.11644 -389.11644 -10.331383 -13.03455 -14.408379 -3.5512182 -389.11644 0 670400 -389.11646 -389.11646 0.55014811 0.54933047 0.55715617 0.54395771 -389.11646 0 670500 -389.11646 -389.11646 -0.35144536 -0.42444279 -0.26517744 -0.36471586 -389.11646 0 670600 -389.11646 -389.11646 0.066359742 0.25341573 0.037206638 -0.091543142 -389.11646 0 670700 -389.11646 -389.11646 -4.7428069e-05 -0.0014447629 0.0035368489 -0.0022343702 -389.11646 0 670800 -389.11646 -389.11646 6.1112927e-08 -5.2459842e-05 5.0872927e-05 1.770254e-06 -389.11646 0 670900 -389.11646 -389.11646 -9.5424929e-08 -1.5613735e-07 -6.335336e-08 -6.6784078e-08 -389.11646 0 670979 -389.11646 -389.11646 3.8875991e-08 4.548319e-08 3.4925315e-08 3.6219468e-08 -389.11646 0 Loop time of 0.900694 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110006841 -389.116461563 -389.116461563 Force two-norm initial, final = 0.643949 8.71367e-11 Force max component initial, final = 0.54499 5.49401e-11 Final line search alpha, max atom move = 1 5.49401e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74217 | 0.74217 | 0.74217 | 0.0 | 82.40 Neigh | 0.055478 | 0.055478 | 0.055478 | 0.0 | 6.16 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 2.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.09 Other | | 0.07515 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 115 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670979 -389.05139 -389.05139 302.46371 244.40675 134.10419 528.88018 -389.05139 0 671000 -389.05834 -389.05834 -12.664698 12.961634 85.239551 -136.19528 -389.05834 0 671100 -389.0598 -389.0598 -68.589817 -81.512759 -22.563518 -101.69317 -389.0598 0 671200 -389.05985 -389.05985 -0.40349695 -1.1225857 -0.36051552 0.27261034 -389.05985 0 671300 -389.05985 -389.05985 -0.059149711 -0.065789107 -0.14921427 0.037554243 -389.05985 0 671400 -389.05985 -389.05985 -0.0046225937 -0.010458811 0.0003983962 -0.0038073664 -389.05985 0 671500 -389.05985 -389.05985 -0.00034989097 -0.00034425922 -0.00036975091 -0.00033566279 -389.05985 0 671600 -389.05985 -389.05985 -0.00016215156 -0.0001170725 -0.00020583591 -0.00016354626 -389.05985 0 671700 -389.05985 -389.05985 -1.9278225e-07 -2.6227525e-07 -1.0168698e-07 -2.1438453e-07 -389.05985 0 671706 -389.05985 -389.05985 -2.8225198e-07 -6.4193282e-08 -3.2107434e-07 -4.6148831e-07 -389.05985 0 Loop time of 0.821335 on 1 procs for 727 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 = -389.051388282 -389.059850224 -389.059850224 Force two-norm initial, final = 0.755453 7.21512e-10 Force max component initial, final = 0.638789 5.57381e-10 Final line search alpha, max atom move = 1 5.57381e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67842 | 0.67842 | 0.67842 | 0.0 | 82.60 Neigh | 0.048693 | 0.048693 | 0.048693 | 0.0 | 5.93 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 2.97 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.06889 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 97 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 : 671706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671706 -389.04525 -389.04525 133.27005 42.79887 112.00557 245.00572 -389.04525 0 671800 -389.04639 -389.04639 -1.1049691 10.842677 -15.484766 1.3271814 -389.04639 0 671900 -389.0464 -389.0464 -0.2977925 -0.4653327 -0.32624319 -0.10180163 -389.0464 0 672000 -389.0464 -389.0464 -0.64388207 0.27162189 -1.0815672 -1.1217009 -389.0464 0 672100 -389.0464 -389.0464 0.054276587 -0.16250468 0.26553876 0.059795687 -389.0464 0 672200 -389.0464 -389.0464 0.0025557446 0.0084457547 0.017286821 -0.018065342 -389.0464 0 672300 -389.0464 -389.0464 0.031261368 0.010388156 0.035832878 0.047563072 -389.0464 0 672400 -389.0464 -389.0464 -0.0036603349 -0.0030342527 -0.01216102 0.0042142675 -389.0464 0 672500 -389.0464 -389.0464 -1.9272373e-05 -1.4476334e-05 -1.0714168e-06 -4.2269368e-05 -389.0464 0 672600 -389.0464 -389.0464 -5.7207999e-08 7.0834715e-07 -5.9717287e-08 -8.2025386e-07 -389.0464 0 672700 -389.0464 -389.0464 -5.5152952e-09 5.5585792e-09 -1.5562594e-08 -6.5418709e-09 -389.0464 0 Loop time of 1.08922 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045247306 -389.046396999 -389.046396999 Force two-norm initial, final = 0.33673 5.6785e-11 Force max component initial, final = 0.296151 1.8816e-11 Final line search alpha, max atom move = 1 1.8816e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94074 | 0.94074 | 0.94074 | 0.0 | 86.37 Neigh | 0.02093 | 0.02093 | 0.02093 | 0.0 | 1.92 Comm | 0.030436 | 0.030436 | 0.030436 | 0.0 | 2.79 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.10 Other | | 0.09579 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 672700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672700 -389.00104 -389.00104 348.39195 312.28555 137.6644 595.22589 -389.00104 0 672800 -389.01112 -389.01112 -11.108356 -12.507754 -7.6619928 -13.15532 -389.01112 0 672900 -389.01116 -389.01116 -0.37973837 -1.0155833 -0.93058345 0.80695163 -389.01116 0 673000 -389.01116 -389.01116 -0.65125976 -1.5076094 -0.16370836 -0.28246149 -389.01116 0 673100 -389.01117 -389.01117 -0.013641562 -0.52865843 1.0378765 -0.55014279 -389.01117 0 673200 -389.01117 -389.01117 -0.10524199 -0.1514243 -0.11881668 -0.045484984 -389.01117 0 673300 -389.01117 -389.01117 -0.050816611 -0.047344578 -0.0069195199 -0.098185736 -389.01117 0 673400 -389.01117 -389.01117 -0.11580551 -0.11363103 -0.1136949 -0.12009061 -389.01117 0 673500 -389.01117 -389.01117 -0.0046408588 -0.024506055 0.027033499 -0.01645002 -389.01117 0 673600 -389.01117 -389.01117 9.0556254e-05 0.00012677791 7.5534215e-05 6.9356634e-05 -389.01117 0 673700 -389.01117 -389.01117 3.5655275e-07 -1.3991943e-06 1.4458448e-06 1.0230078e-06 -389.01117 0 673800 -389.01117 -389.01117 -6.5357265e-09 5.9131624e-09 -1.2100191e-08 -1.3420151e-08 -389.01117 0 673875 -389.01117 -389.01117 -1.9279255e-09 -1.8586681e-09 -1.8082939e-09 -2.1168144e-09 -389.01117 0 Loop time of 1.31158 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 = -389.001036984 -389.011165383 -389.011165383 Force two-norm initial, final = 0.859708 1.12583e-11 Force max component initial, final = 0.71971 2.78678e-12 Final line search alpha, max atom move = 1 2.78678e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1214 | 1.1214 | 1.1214 | 0.0 | 85.50 Neigh | 0.036669 | 0.036669 | 0.036669 | 0.0 | 2.80 Comm | 0.037541 | 0.037541 | 0.037541 | 0.0 | 2.86 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.10 Other | | 0.1145 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 75 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 : 673875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673875 -388.98638 -388.98638 345.54836 339.20832 116.30072 581.13603 -388.98638 0 673900 -388.99411 -388.99411 84.829253 27.836069 145.96529 80.686399 -388.99411 0 674000 -388.99523 -388.99523 0.85188092 2.1892758 -6.1483757 6.5147427 -388.99523 0 674100 -388.99527 -388.99527 -0.48989489 -2.1332685 1.3074518 -0.64386793 -388.99527 0 674200 -388.99527 -388.99527 -0.27544514 -0.4724086 -0.051717305 -0.30220951 -388.99527 0 674300 -388.99527 -388.99527 -0.0020862152 -0.025090594 -0.063239217 0.082071166 -388.99527 0 674400 -388.99527 -388.99527 -0.0052558693 -0.035180876 -0.010549666 0.029962934 -388.99527 0 674500 -388.99527 -388.99527 0.014441955 0.0056971917 0.013405681 0.024222993 -388.99527 0 674600 -388.99527 -388.99527 2.9204789e-06 -6.9419284e-05 7.3026396e-05 5.1543242e-06 -388.99527 0 674700 -388.99527 -388.99527 9.7743728e-08 -8.8677396e-08 8.7283338e-07 -4.909248e-07 -388.99527 0 674800 -388.99527 -388.99527 7.258883e-09 7.067891e-09 8.1859518e-09 6.5228062e-09 -388.99527 0 674825 -388.99527 -388.99527 -3.0916624e-09 -3.126902e-09 -3.1275616e-09 -3.0205237e-09 -388.99527 0 Loop time of 1.07749 on 1 procs for 950 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 = -388.986375119 -388.99526727 -388.99526727 Force two-norm initial, final = 0.850888 8.02654e-12 Force max component initial, final = 0.703307 3.78899e-12 Final line search alpha, max atom move = 1 3.78899e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89903 | 0.89903 | 0.89903 | 0.0 | 83.44 Neigh | 0.053339 | 0.053339 | 0.053339 | 0.0 | 4.95 Comm | 0.031465 | 0.031465 | 0.031465 | 0.0 | 2.92 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.10 Other | | 0.0924 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 103 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 : 674825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674825 -388.98846 -388.98846 314.65922 334.26208 89.582689 520.13287 -388.98846 0 674900 -388.99465 -388.99465 15.861535 9.1977351 19.9218 18.465069 -388.99465 0 675000 -388.99484 -388.99484 -0.92401361 -1.0051714 -1.070072 -0.69679746 -388.99484 0 675100 -388.99484 -388.99484 -0.84165173 -0.59645737 -1.5208574 -0.40764046 -388.99484 0 675200 -388.99484 -388.99484 -3.8759154 -4.4062876 -2.2993329 -4.9221257 -388.99484 0 675300 -388.99484 -388.99484 -0.11225036 -0.12911991 -0.14763178 -0.059999371 -388.99484 0 675400 -388.99484 -388.99484 -0.02882528 -0.065759333 -0.016133027 -0.004583481 -388.99484 0 675500 -388.99484 -388.99484 -0.070735013 -0.072120871 0.0089999118 -0.14908408 -388.99484 0 675600 -388.99484 -388.99484 -0.001190906 -0.0023845294 -0.0019334063 0.00074521781 -388.99484 0 675646 -388.99484 -388.99484 -3.6342784e-05 -3.526571e-05 -4.4800053e-05 -2.896259e-05 -388.99484 0 Loop time of 0.900367 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988456043 -388.994837595 -388.994837595 Force two-norm initial, final = 0.775149 1.37765e-07 Force max component initial, final = 0.630019 5.43155e-08 Final line search alpha, max atom move = 1 5.43155e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76009 | 0.76009 | 0.76009 | 0.0 | 84.42 Neigh | 0.035006 | 0.035006 | 0.035006 | 0.0 | 3.89 Comm | 0.026087 | 0.026087 | 0.026087 | 0.0 | 2.90 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.07814 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 75 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 : 675646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675646 -388.99979 -388.99979 262.24425 298.80934 62.096806 425.8266 -388.99979 0 675700 -389.00346 -389.00346 -0.86535829 19.154822 31.478489 -53.229387 -389.00346 0 675800 -389.00358 -389.00358 -2.3224471 6.705024 -4.3057069 -9.3666586 -389.00358 0 675900 -389.00359 -389.00359 0.19092921 -0.062625865 0.22956065 0.40585284 -389.00359 0 676000 -389.00359 -389.00359 -0.025551464 -0.10628755 -0.043701774 0.073334935 -389.00359 0 676100 -389.00359 -389.00359 1.3711201e-05 0.00086651054 0.0012214278 -0.0020468047 -389.00359 0 676102 -389.00359 -389.00359 0.0042911204 0.0043991605 0.0039366309 0.0045375699 -389.00359 0 Loop time of 0.531905 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999787136 -389.003590219 -389.003590219 Force two-norm initial, final = 0.648032 9.0669e-06 Force max component initial, final = 0.516161 5.50021e-06 Final line search alpha, max atom move = 1 5.50021e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42913 | 0.42913 | 0.42913 | 0.0 | 80.68 Neigh | 0.041823 | 0.041823 | 0.041823 | 0.0 | 7.86 Comm | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.08 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.09 Other | | 0.04396 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 88 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 : 676102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676102 -389.0135 -389.0135 196.29382 239.54428 36.271579 313.0656 -389.0135 0 676200 -389.01533 -389.01533 -9.201441 -11.22746 -5.1344222 -11.24244 -389.01533 0 676300 -389.01537 -389.01537 -0.38979613 1.4239671 -1.0421379 -1.5512176 -389.01537 0 676400 -389.01537 -389.01537 -1.0907863 -0.28368306 -1.6111927 -1.3774831 -389.01537 0 676500 -389.01537 -389.01537 -0.029843313 -0.058038826 -0.0015250724 -0.029966041 -389.01537 0 676600 -389.01537 -389.01537 -0.068904201 -0.015562496 -0.15053255 -0.040617563 -389.01537 0 676700 -389.01537 -389.01537 0.044681344 0.11532478 0.051249842 -0.032530589 -389.01537 0 676800 -389.01537 -389.01537 0.00055405878 -0.00085310627 -0.0051657062 0.0076809888 -389.01537 0 676900 -389.01537 -389.01537 6.9661914e-05 9.4308297e-05 8.2063406e-05 3.2614038e-05 -389.01537 0 677000 -389.01537 -389.01537 1.7966618e-06 3.003634e-06 3.7593774e-07 2.0104138e-06 -389.01537 0 677100 -389.01537 -389.01537 -7.6686685e-09 -3.5574391e-08 4.5460043e-08 -3.2891657e-08 -389.01537 0 677112 -389.01537 -389.01537 -9.0934633e-09 2.2708045e-08 -4.0753365e-08 -9.2350697e-09 -389.01537 0 Loop time of 1.10549 on 1 procs for 1010 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 = -389.0135012 -389.015366767 -389.015366767 Force two-norm initial, final = 0.488625 5.82793e-11 Force max component initial, final = 0.379686 4.94523e-11 Final line search alpha, max atom move = 1 4.94523e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92786 | 0.92786 | 0.92786 | 0.0 | 83.93 Neigh | 0.049932 | 0.049932 | 0.049932 | 0.0 | 4.52 Comm | 0.031937 | 0.031937 | 0.031937 | 0.0 | 2.89 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.10 Other | | 0.09444 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 92 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 : 677112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677112 -389.02475 -389.02475 125.2424 166.17189 13.000937 196.55437 -389.02475 0 677200 -389.02543 -389.02543 -1.7828003 -2.3900839 -1.0054412 -1.9528757 -389.02543 0 677300 -389.02544 -389.02544 -0.078946434 0.11594776 -0.22767497 -0.12511209 -389.02544 0 677400 -389.02544 -389.02544 0.07244021 0.086009069 0.081017087 0.050294476 -389.02544 0 677500 -389.02544 -389.02544 0.0044331492 0.0038761145 0.0037049848 0.0057183482 -389.02544 0 677600 -389.02544 -389.02544 -0.00021089944 -0.0043916803 0.0024447694 0.0013142126 -389.02544 0 677672 -389.02544 -389.02544 -1.1183768e-06 -6.4490751e-06 3.2098374e-05 -2.9004429e-05 -389.02544 0 Loop time of 0.619883 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 = -389.024748031 -389.025436665 -389.025436665 Force two-norm initial, final = 0.317543 7.22833e-08 Force max component initial, final = 0.23847 3.89568e-08 Final line search alpha, max atom move = 1 3.89568e-08 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52526 | 0.52526 | 0.52526 | 0.0 | 84.73 Neigh | 0.022294 | 0.022294 | 0.022294 | 0.0 | 3.60 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 2.90 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.10 Other | | 0.05366 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 677672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677672 -389.03067 -389.03067 53.601106 86.422748 -7.7636152 82.144186 -389.03067 0 677700 -389.03077 -389.03077 20.795627 8.3981228 29.36196 24.626799 -389.03077 0 677800 -389.03079 -389.03079 -0.051740433 -0.020838253 -0.046806716 -0.08757633 -389.03079 0 677900 -389.03079 -389.03079 -0.066190388 -0.021935563 -0.18211985 0.0054842487 -389.03079 0 678000 -389.03079 -389.03079 -0.0053802517 0.0052071023 -0.0030474487 -0.018300409 -389.03079 0 678100 -389.03079 -389.03079 -0.00016381441 -0.00022316245 -0.00014791658 -0.00012036419 -389.03079 0 678200 -389.03079 -389.03079 -3.6848345e-06 -6.8286303e-06 1.1645144e-06 -5.3903877e-06 -389.03079 0 678300 -389.03079 -389.03079 3.3373411e-07 5.913347e-07 2.9060497e-07 1.1926265e-07 -389.03079 0 678366 -389.03079 -389.03079 9.6066017e-09 1.1630038e-08 6.8343824e-09 1.0355385e-08 -389.03079 0 Loop time of 0.72853 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 = -389.0306695 -389.030787531 -389.030787531 Force two-norm initial, final = 0.146769 2.41397e-11 Force max component initial, final = 0.104876 1.41135e-11 Final line search alpha, max atom move = 1 1.41135e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63426 | 0.63426 | 0.63426 | 0.0 | 87.06 Neigh | 0.0093241 | 0.0093241 | 0.0093241 | 0.0 | 1.28 Comm | 0.020099 | 0.020099 | 0.020099 | 0.0 | 2.76 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.10 Other | | 0.06395 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 678366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678366 -389.03003 -389.03003 -15.941909 6.0306277 -26.901624 -26.954731 -389.03003 0 678400 -389.03004 -389.03004 -2.2364118 -1.7887654 -4.7306772 -0.1897928 -389.03004 0 678500 -389.03005 -389.03005 -0.21365384 -0.27455544 -0.22043629 -0.14596979 -389.03005 0 678600 -389.03005 -389.03005 -0.42938592 -0.6450428 0.11230663 -0.7554216 -389.03005 0 678700 -389.03005 -389.03005 -0.049985975 -0.0035448397 -0.060542374 -0.085870711 -389.03005 0 678800 -389.03005 -389.03005 -0.0019356449 -0.0024009676 -0.0033445952 -6.1371766e-05 -389.03005 0 678812 -389.03005 -389.03005 -0.0035493291 -0.0034618916 -0.0042585123 -0.0029275833 -389.03005 0 Loop time of 0.485777 on 1 procs for 446 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 = -389.030031229 -389.030045201 -389.030045201 Force two-norm initial, final = 0.0474644 8.03754e-06 Force max component initial, final = 0.0327133 5.16829e-06 Final line search alpha, max atom move = 1 5.16829e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42673 | 0.42673 | 0.42673 | 0.0 | 87.84 Neigh | 0.0024648 | 0.0024648 | 0.0024648 | 0.0 | 0.51 Comm | 0.013081 | 0.013081 | 0.013081 | 0.0 | 2.69 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.09 Other | | 0.04295 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 678812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678812 -389.02308 -389.02308 -84.361114 -73.86768 -45.926193 -133.28947 -389.02308 0 678900 -389.0234 -389.0234 -1.9387638 -3.9764578 -2.6984731 0.85863951 -389.0234 0 679000 -389.0234 -389.0234 2.0265803 2.5094473 1.092009 2.4782846 -389.0234 0 679100 -389.0234 -389.0234 1.713912 1.3161043 1.3634335 2.4621982 -389.0234 0 679200 -389.02341 -389.02341 -0.090995662 -0.14292937 -0.13802978 0.0079721679 -389.02341 0 679300 -389.02341 -389.02341 -0.10862085 -0.17225911 0.070136397 -0.22373983 -389.02341 0 679400 -389.02341 -389.02341 -0.055756385 0.095651259 -0.16250964 -0.10041077 -389.02341 0 679500 -389.02341 -389.02341 -0.0065285524 -0.0057556399 0.0023377486 -0.016167766 -389.02341 0 679600 -389.02341 -389.02341 1.676064e-05 0.00021507542 6.1945023e-05 -0.00022673853 -389.02341 0 679690 -389.02341 -389.02341 2.2280236e-08 2.5590928e-07 -2.9980547e-07 1.107369e-07 -389.02341 0 Loop time of 0.975372 on 1 procs for 878 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 = -389.023082711 -389.023405884 -389.023405884 Force two-norm initial, final = 0.19685 6.7176e-10 Force max component initial, final = 0.161761 3.63784e-10 Final line search alpha, max atom move = 1 3.63784e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84961 | 0.84961 | 0.84961 | 0.0 | 87.11 Neigh | 0.010887 | 0.010887 | 0.010887 | 0.0 | 1.12 Comm | 0.027113 | 0.027113 | 0.027113 | 0.0 | 2.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.10 Other | | 0.08659 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 679690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679690 -389.01154 -389.01154 -151.9998 -151.52506 -65.751954 -238.7224 -389.01154 0 679700 -389.0123 -389.0123 -83.283653 -143.11987 -54.691737 -52.039353 -389.0123 0 679800 -389.01261 -389.01261 -7.0131573 -5.29567 -5.9344848 -9.809317 -389.01261 0 679900 -389.01262 -389.01262 -3.4447285 -5.0231833 -3.7632403 -1.5477618 -389.01262 0 680000 -389.01263 -389.01263 -2.8639978 -1.196801 -4.3223085 -3.0728838 -389.01263 0 680100 -389.01264 -389.01264 -0.47745829 0.54317769 -1.2757736 -0.69977902 -389.01264 0 680200 -389.01264 -389.01264 -0.80987884 -1.1067907 -0.45696342 -0.86588233 -389.01264 0 680300 -389.01264 -389.01264 -0.5915013 -1.0331572 -0.064446429 -0.67690024 -389.01264 0 680400 -389.01264 -389.01264 1.6906427 1.4739132 1.981206 1.6168091 -389.01264 0 680500 -389.01264 -389.01264 -0.0097017757 -0.00073870195 0.0024157533 -0.030782378 -389.01264 0 680600 -389.01264 -389.01264 -0.00052884913 -0.0010783026 -0.00066599029 0.0001577455 -389.01264 0 680604 -389.01264 -389.01264 -0.00055807314 0.00031420396 -0.0014431188 -0.00054530456 -389.01264 0 Loop time of 1.02222 on 1 procs for 914 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 = -389.0115369 -389.012638925 -389.012638925 Force two-norm initial, final = 0.358842 2.21622e-06 Force max component initial, final = 0.28967 1.7505e-06 Final line search alpha, max atom move = 1 1.7505e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86967 | 0.86967 | 0.86967 | 0.0 | 85.08 Neigh | 0.034559 | 0.034559 | 0.034559 | 0.0 | 3.38 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 2.81 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.10 Other | | 0.08804 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 72 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 : 680604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680604 -388.99875 -388.99875 -218.36468 -222.80989 -86.689553 -345.5946 -388.99875 0 680700 -389.00124 -389.00124 1.3534396 2.9117906 -4.3120297 5.460558 -389.00124 0 680800 -389.00126 -389.00126 0.38829355 0.23345361 0.2545865 0.67684053 -389.00126 0 680900 -389.00126 -389.00126 0.51166673 0.15939269 0.68457956 0.69102792 -389.00126 0 681000 -389.00126 -389.00126 -0.64376745 -0.59230462 -0.73985299 -0.59914473 -389.00126 0 681100 -389.00126 -389.00126 -0.035225832 -0.041196128 -0.01876277 -0.045718598 -389.00126 0 681200 -389.00126 -389.00126 -1.8075746e-05 -6.7944818e-05 -5.2534613e-05 6.6252192e-05 -389.00126 0 681273 -389.00126 -389.00126 -2.2871803e-05 -3.0977136e-05 -3.5914032e-05 -1.7242419e-06 -389.00126 0 Loop time of 0.750585 on 1 procs for 669 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 = -388.998753221 -389.001261397 -389.001261397 Force two-norm initial, final = 0.519565 1.25661e-07 Force max component initial, final = 0.419229 4.35424e-08 Final line search alpha, max atom move = 1 4.35424e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63093 | 0.63093 | 0.63093 | 0.0 | 84.06 Neigh | 0.031928 | 0.031928 | 0.031928 | 0.0 | 4.25 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 2.93 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.10 Other | | 0.06483 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 681273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681273 -388.99003 -388.99003 -283.37028 -284.45464 -109.68925 -455.96695 -388.99003 0 681300 -388.99402 -388.99402 53.844269 69.506561 58.645986 33.380259 -388.99402 0 681400 -388.99476 -388.99476 -0.31394033 -0.95921397 -0.041245121 0.058638099 -388.99476 0 681500 -388.9948 -388.9948 -1.3653017 -1.1170956 -1.7148191 -1.2639902 -388.9948 0 681600 -388.9948 -388.9948 0.064995998 -0.033235494 0.20229084 0.025932647 -388.9948 0 681700 -388.9948 -388.9948 0.013350942 0.0050563024 0.021420581 0.013575942 -388.9948 0 681800 -388.9948 -388.9948 6.6382067e-06 -8.2407525e-06 1.7931253e-05 1.0224119e-05 -388.9948 0 681851 -388.9948 -388.9948 -9.280684e-09 6.6429371e-08 -1.0079477e-07 6.5233514e-09 -388.9948 0 Loop time of 0.65981 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 = -388.99002795 -388.994803803 -388.994803803 Force two-norm initial, final = 0.678552 6.03033e-10 Force max component initial, final = 0.552868 1.40529e-10 Final line search alpha, max atom move = 1 1.40529e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53706 | 0.53706 | 0.53706 | 0.0 | 81.40 Neigh | 0.047638 | 0.047638 | 0.047638 | 0.0 | 7.22 Comm | 0.020177 | 0.020177 | 0.020177 | 0.0 | 3.06 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.10 Other | | 0.05419 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 92 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 : 681851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681851 -388.99277 -388.99277 -344.92164 -331.69585 -135.05023 -568.01883 -388.99277 0 681900 -389.00013 -389.00013 47.767117 45.727661 97.567482 0.0062086946 -389.00013 0 682000 -389.00074 -389.00074 -0.28558306 -0.51683693 -0.22324137 -0.11667088 -389.00074 0 682100 -389.00074 -389.00074 -0.89209504 0.20440462 -1.7099243 -1.1707654 -389.00074 0 682200 -389.00074 -389.00074 -1.2110605 -1.9506684 -1.1659148 -0.51659838 -389.00074 0 682300 -389.00074 -389.00074 -0.10003515 0.055115299 -0.15450577 -0.20071497 -389.00074 0 682400 -389.00074 -389.00074 -9.5570711e-05 0.0010435451 -0.0013463913 1.6134135e-05 -389.00074 0 682423 -389.00074 -389.00074 0.00022346491 0.00098775975 -0.00038762096 7.0255927e-05 -389.00074 0 Loop time of 0.680203 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992767769 -389.000742752 -389.000742752 Force two-norm initial, final = 0.831404 1.30262e-06 Force max component initial, final = 0.688289 1.19603e-06 Final line search alpha, max atom move = 1 1.19603e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54347 | 0.54347 | 0.54347 | 0.0 | 79.90 Neigh | 0.060109 | 0.060109 | 0.060109 | 0.0 | 8.84 Comm | 0.020822 | 0.020822 | 0.020822 | 0.0 | 3.06 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05503 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682423 -389.01561 -389.01561 -393.91005 -355.16667 -159.21584 -667.34765 -389.01561 0 682500 -389.02636 -389.02636 -68.778135 -97.227504 -57.908493 -51.198407 -389.02636 0 682600 -389.02692 -389.02692 2.6507705 3.9147633 3.2535731 0.78397521 -389.02692 0 682700 -389.02693 -389.02693 0.63833337 0.43324431 0.82151542 0.66024039 -389.02693 0 682800 -389.02693 -389.02693 0.0021322503 0.03906702 -0.051722696 0.019052427 -389.02693 0 682900 -389.02693 -389.02693 0.0086552571 0.0077952124 0.0015511084 0.01661945 -389.02693 0 682938 -389.02693 -389.02693 -0.016377762 -0.019676427 -0.016186428 -0.013270433 -389.02693 0 Loop time of 0.627909 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 = -389.015614266 -389.026927661 -389.026927661 Force two-norm initial, final = 0.957641 3.92358e-05 Force max component initial, final = 0.807955 2.37998e-05 Final line search alpha, max atom move = 1 2.37998e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.507 | 0.507 | 0.507 | 0.0 | 80.74 Neigh | 0.048915 | 0.048915 | 0.048915 | 0.0 | 7.79 Comm | 0.019038 | 0.019038 | 0.019038 | 0.0 | 3.03 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.0523 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 93 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 : 682938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682938 -389.06476 -389.06476 -417.91885 -344.88803 -176.32352 -732.545 -389.06476 0 683000 -389.07593 -389.07593 -55.910613 -41.419512 -107.18613 -19.126194 -389.07593 0 683100 -389.07728 -389.07728 -32.465341 -18.622975 -13.748446 -65.024602 -389.07728 0 683200 -389.07781 -389.07781 6.6591448 7.4985602 8.6736479 3.8052263 -389.07781 0 683300 -389.07786 -389.07786 -4.449778 10.732014 -6.723297 -17.358051 -389.07786 0 683400 -389.07786 -389.07786 -0.15633906 -0.13984434 -0.27660548 -0.052567352 -389.07786 0 683500 -389.07786 -389.07786 -0.068623849 -0.0086827495 0.010335168 -0.20752396 -389.07786 0 683600 -389.07786 -389.07786 -0.14514411 -0.055050212 -0.19468464 -0.18569749 -389.07786 0 683700 -389.07786 -389.07786 -0.02800788 -0.03297925 -0.03874519 -0.012299199 -389.07786 0 683800 -389.07786 -389.07786 0.00016489765 0.00042241351 0.0021947193 -0.0021224398 -389.07786 0 683900 -389.07786 -389.07786 3.2011529e-05 4.234273e-05 2.7510942e-05 2.6180916e-05 -389.07786 0 684000 -389.07786 -389.07786 1.5965831e-07 -3.0881844e-06 -4.7827366e-06 8.3498959e-06 -389.07786 0 684033 -389.07786 -389.07786 -2.2245785e-08 1.874361e-07 5.6316091e-09 -2.5980506e-07 -389.07786 0 Loop time of 1.26119 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.064764107 -389.077862229 -389.077862229 Force two-norm initial, final = 1.02856 4.19632e-10 Force max component initial, final = 0.885979 3.14249e-10 Final line search alpha, max atom move = 1 3.14249e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0107 | 1.0107 | 1.0107 | 0.0 | 80.14 Neigh | 0.10897 | 0.10897 | 0.10897 | 0.0 | 8.64 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 3.07 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010843 | 0.0010843 | 0.0010843 | 0.0 | 0.09 Other | | 0.1015 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 233 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684033 -389.13905 -389.13905 -408.99134 -300.78058 -180.55603 -745.6374 -389.13905 0 684100 -389.15083 -389.15083 -27.919436 -34.923891 -24.072156 -24.762262 -389.15083 0 684200 -389.15135 -389.15135 1.2372795 -2.909564 5.1786131 1.4427894 -389.15135 0 684300 -389.15136 -389.15136 -2.4036407 -2.3397241 -1.7865869 -3.0846109 -389.15136 0 684400 -389.15136 -389.15136 -0.0031495262 -0.039391558 0.059142528 -0.029199549 -389.15136 0 684500 -389.15136 -389.15136 0.044417568 0.1888321 -0.080827422 0.025248024 -389.15136 0 684600 -389.15136 -389.15136 -0.050364882 -0.18923638 0.084725314 -0.046583577 -389.15136 0 684700 -389.15136 -389.15136 -0.040433639 -0.077660474 -0.028763287 -0.014877156 -389.15136 0 684800 -389.15136 -389.15136 0.0020223077 0.0017570628 0.00251204 0.0017978203 -389.15136 0 684900 -389.15136 -389.15136 0.00011824194 8.8433213e-05 0.00018793081 7.8361786e-05 -389.15136 0 685000 -389.15136 -389.15136 2.1186437e-06 1.5936532e-06 1.8063159e-06 2.9559619e-06 -389.15136 0 685001 -389.15136 -389.15136 7.8912106e-08 -5.7209161e-07 1.0518598e-06 -2.4303191e-07 -389.15136 0 Loop time of 1.11272 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13905455 -389.151361499 -389.151361499 Force two-norm initial, final = 1.02411 1.86678e-09 Force max component initial, final = 0.90085 1.26953e-09 Final line search alpha, max atom move = 1 1.26953e-09 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93735 | 0.93735 | 0.93735 | 0.0 | 84.24 Neigh | 0.047157 | 0.047157 | 0.047157 | 0.0 | 4.24 Comm | 0.031836 | 0.031836 | 0.031836 | 0.0 | 2.86 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.10 Other | | 0.09511 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 91 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 : 685001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685001 -389.22934 -389.22934 -371.24868 -237.52241 -170.30543 -705.9182 -389.22934 0 685100 -389.2388 -389.2388 -48.454 -64.090237 -45.760808 -35.510956 -389.2388 0 685200 -389.23905 -389.23905 2.3026899 -2.5356264 2.9368454 6.5068509 -389.23905 0 685300 -389.23906 -389.23906 2.9713945 5.4277719 2.9983503 0.48806119 -389.23906 0 685400 -389.23906 -389.23906 -0.032507257 0.022882689 -0.059810394 -0.060594066 -389.23906 0 685500 -389.23906 -389.23906 -0.060551918 -0.070048658 -0.040436529 -0.071170565 -389.23906 0 685600 -389.23906 -389.23906 -0.14827536 -0.11161026 -0.20183323 -0.1313826 -389.23906 0 685700 -389.23906 -389.23906 -0.01677569 0.030393955 -0.025943362 -0.054777663 -389.23906 0 685800 -389.23906 -389.23906 -0.00011772674 -0.0001668916 0.0015302548 -0.0017165434 -389.23906 0 685900 -389.23906 -389.23906 -2.8992111e-06 -1.3713072e-05 6.4611217e-06 -1.4456832e-06 -389.23906 0 686000 -389.23906 -389.23906 -3.5602556e-08 -2.1609431e-08 -4.0792717e-08 -4.4405521e-08 -389.23906 0 686100 -389.23906 -389.23906 2.0590081e-10 -9.2604924e-11 4.1941262e-10 2.9089474e-10 -389.23906 0 686114 -389.23906 -389.23906 1.2484923e-09 8.5873799e-10 1.8718422e-09 1.0148966e-09 -389.23906 0 Loop time of 1.25063 on 1 procs for 1113 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229339743 -389.239059614 -389.239059614 Force two-norm initial, final = 0.950177 3.33909e-12 Force max component initial, final = 0.852037 2.25747e-12 Final line search alpha, max atom move = 1 2.25747e-12 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 83.17 Neigh | 0.068822 | 0.068822 | 0.068822 | 0.0 | 5.50 Comm | 0.036289 | 0.036289 | 0.036289 | 0.0 | 2.90 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.09 Other | | 0.104 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 139 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686114 -389.3232 -389.3232 -316.91486 -174.65147 -148.47823 -627.61488 -389.3232 0 686200 -389.32986 -389.32986 -31.093407 -21.00568 -43.425 -28.84954 -389.32986 0 686300 -389.32992 -389.32992 -0.57592917 0.85858185 -1.3155374 -1.2708319 -389.32992 0 686400 -389.32992 -389.32992 -0.018181187 -0.083020482 0.16612579 -0.13764887 -389.32992 0 686500 -389.32992 -389.32992 0.012907135 0.0066488427 0.019275795 0.012796767 -389.32992 0 686566 -389.32992 -389.32992 0.017178985 0.023698171 0.012909403 0.01492938 -389.32992 0 Loop time of 0.552927 on 1 procs for 452 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 = -389.323198049 -389.329923422 -389.329923422 Force two-norm initial, final = 0.830713 3.73161e-05 Force max component initial, final = 0.756927 2.85579e-05 Final line search alpha, max atom move = 1 2.85579e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43543 | 0.43543 | 0.43543 | 0.0 | 78.75 Neigh | 0.05556 | 0.05556 | 0.05556 | 0.0 | 10.05 Comm | 0.017062 | 0.017062 | 0.017062 | 0.0 | 3.09 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.09 Other | | 0.04428 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 108 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686566 -389.40941 -389.40941 -258.15902 -126.67375 -119.75804 -528.04527 -389.40941 0 686600 -389.41303 -389.41303 -112.85898 -30.099728 -192.55924 -115.91799 -389.41303 0 686700 -389.41357 -389.41357 3.9326286 4.5006817 3.8237561 3.4734481 -389.41357 0 686800 -389.41357 -389.41357 -0.51113448 0.41933008 -0.99939491 -0.95333861 -389.41357 0 686900 -389.41357 -389.41357 -0.056756333 0.47035965 -0.56634174 -0.074286901 -389.41357 0 687000 -389.41357 -389.41357 -0.60314403 -0.49495142 -0.68838928 -0.62609138 -389.41357 0 687100 -389.41357 -389.41357 -0.0066075246 -0.0058694291 -0.0071791418 -0.0067740029 -389.41357 0 687200 -389.41357 -389.41357 2.97113e-05 9.0086469e-05 2.1199972e-05 -2.2152541e-05 -389.41357 0 687300 -389.41357 -389.41357 1.0317322e-06 -8.1106475e-06 -4.1810237e-06 1.5386868e-05 -389.41357 0 687400 -389.41357 -389.41357 -6.1486526e-08 -9.412777e-08 6.0225887e-09 -9.6354397e-08 -389.41357 0 687403 -389.41357 -389.41357 -1.9646802e-08 -2.4176583e-08 -1.6593838e-08 -1.8169986e-08 -389.41357 0 Loop time of 0.930527 on 1 procs for 837 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 = -389.409406376 -389.4135745 -389.4135745 Force two-norm initial, final = 0.690217 4.43161e-11 Force max component initial, final = 0.636457 2.91218e-11 Final line search alpha, max atom move = 1 2.91218e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77899 | 0.77899 | 0.77899 | 0.0 | 83.71 Neigh | 0.04469 | 0.04469 | 0.04469 | 0.0 | 4.80 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 2.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.10 Other | | 0.07873 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 687403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687403 -389.47982 -389.47982 -202.179 -99.240721 -88.290859 -419.00543 -389.47982 0 687500 -389.48207 -389.48207 -3.916109 -3.7664579 -4.0425986 -3.9392705 -389.48207 0 687600 -389.4821 -389.4821 -2.6907921 0.11577238 -5.7229379 -2.4652107 -389.4821 0 687700 -389.4821 -389.4821 -0.037716657 0.063656959 -0.063131355 -0.11367558 -389.4821 0 687800 -389.4821 -389.4821 -0.011554925 0.092788986 -0.11121413 -0.016239627 -389.4821 0 687900 -389.4821 -389.4821 -1.0186979e-05 -0.00019917739 2.7981862e-05 0.00014063459 -389.4821 0 687914 -389.4821 -389.4821 -7.8969227e-05 -0.00090800684 0.00087656184 -0.00020546269 -389.4821 0 Loop time of 0.612917 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 = -389.47981533 -389.482103269 -389.482103269 Force two-norm initial, final = 0.543857 1.8199e-06 Force max component initial, final = 0.504805 1.09344e-06 Final line search alpha, max atom move = 1 1.09344e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50701 | 0.50701 | 0.50701 | 0.0 | 82.72 Neigh | 0.03501 | 0.03501 | 0.03501 | 0.0 | 5.71 Comm | 0.018088 | 0.018088 | 0.018088 | 0.0 | 2.95 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.09 Other | | 0.05213 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 66 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 : 687914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687914 -389.52947 -389.52947 -147.70562 -83.510667 -56.775445 -302.83075 -389.52947 0 688000 -389.53047 -389.53047 -1.471742 -1.3137804 -4.1271207 1.0256749 -389.53047 0 688100 -389.5305 -389.5305 -0.30294713 -0.19400223 1.4542896 -2.1691287 -389.5305 0 688200 -389.5305 -389.5305 -0.30690655 -0.68845307 -0.17231547 -0.059951105 -389.5305 0 688300 -389.5305 -389.5305 0.0015086041 0.0046219688 -0.0039952299 0.0038990735 -389.5305 0 688400 -389.5305 -389.5305 2.5333026e-05 8.0089131e-06 9.2352254e-05 -2.4362088e-05 -389.5305 0 688500 -389.5305 -389.5305 -1.2929466e-05 -9.5067598e-06 -1.334069e-05 -1.5940949e-05 -389.5305 0 688600 -389.5305 -389.5305 -1.5419088e-09 -1.6648959e-08 -8.2136243e-11 1.2105369e-08 -389.5305 0 688653 -389.5305 -389.5305 5.2884721e-09 -1.1930747e-08 -1.5920461e-09 2.938821e-08 -389.5305 0 Loop time of 0.834267 on 1 procs for 739 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 = -389.529466085 -389.530500126 -389.530500126 Force two-norm initial, final = 0.393185 3.96969e-11 Force max component initial, final = 0.364724 3.53989e-11 Final line search alpha, max atom move = 1 3.53989e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.699 | 0.699 | 0.699 | 0.0 | 83.79 Neigh | 0.040414 | 0.040414 | 0.040414 | 0.0 | 4.84 Comm | 0.024078 | 0.024078 | 0.024078 | 0.0 | 2.89 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.09 Other | | 0.06986 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 688653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688653 -389.5562 -389.5562 -91.369988 -64.600729 -27.026849 -182.48238 -389.5562 0 688700 -389.5565 -389.5565 2.8337441 4.396037 1.0054671 3.0997284 -389.5565 0 688800 -389.55651 -389.55651 0.40449133 0.33080689 0.4600072 0.42265989 -389.55651 0 688900 -389.55651 -389.55651 0.016026708 0.20537742 -0.26818259 0.1108853 -389.55651 0 688921 -389.55651 -389.55651 0.00077762194 -0.0019616116 0.0039425515 0.00035192592 -389.55651 0 Loop time of 0.311555 on 1 procs for 268 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.556199739 -389.556510812 -389.556510812 Force two-norm initial, final = 0.239153 1.85954e-05 Force max component initial, final = 0.21973 4.74644e-06 Final line search alpha, max atom move = 1 4.74644e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25871 | 0.25871 | 0.25871 | 0.0 | 83.04 Neigh | 0.017303 | 0.017303 | 0.017303 | 0.0 | 5.55 Comm | 0.0090289 | 0.0090289 | 0.0090289 | 0.0 | 2.90 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.10 Other | | 0.02613 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 688921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688921 -389.56036 -389.56036 -32.128781 -34.082272 -0.46846745 -61.835605 -389.56036 0 689000 -389.56038 -389.56038 -0.7758309 -0.90752335 -0.23293786 -1.1870315 -389.56038 0 689100 -389.56038 -389.56038 -1.1298556 -2.4938164 -0.15519691 -0.7405536 -389.56038 0 689200 -389.56038 -389.56038 -0.47803437 -0.91725154 -0.13606557 -0.38078601 -389.56038 0 689300 -389.56038 -389.56038 -0.84759687 -0.86382583 -1.076356 -0.60260877 -389.56038 0 689400 -389.56038 -389.56038 -0.17280592 -0.18163011 -0.22621713 -0.11057052 -389.56038 0 689500 -389.56038 -389.56038 -0.058904493 -0.043395306 -0.061060462 -0.072257711 -389.56038 0 689600 -389.56038 -389.56038 -0.047548424 -0.045560384 -0.062213246 -0.034871643 -389.56038 0 689700 -389.56038 -389.56038 8.5115089e-05 0.00011957565 -2.0476102e-05 0.00015624572 -389.56038 0 689800 -389.56038 -389.56038 -4.8689538e-10 4.8604759e-09 1.0324196e-08 -1.6645358e-08 -389.56038 0 689900 -389.56038 -389.56038 -2.5928994e-08 -1.9619237e-08 -3.6963805e-08 -2.1203938e-08 -389.56038 0 689943 -389.56038 -389.56038 9.6196932e-10 -6.5242123e-10 1.738583e-09 1.7997462e-09 -389.56038 0 Loop time of 1.11891 on 1 procs for 1022 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 = -389.56036223 -389.560384339 -389.560384339 Force two-norm initial, final = 0.0853444 4.57934e-12 Force max component initial, final = 0.0744478 2.16687e-12 Final line search alpha, max atom move = 1 2.16687e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9825 | 0.9825 | 0.9825 | 0.0 | 87.81 Neigh | 0.0062354 | 0.0062354 | 0.0062354 | 0.0 | 0.56 Comm | 0.030146 | 0.030146 | 0.030146 | 0.0 | 2.69 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.09 Other | | 0.09875 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 689943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689943 -389.54446 -389.54446 24.861475 2.1586114 20.638737 51.787077 -389.54446 0 690000 -389.54453 -389.54453 -0.35392909 -1.3083497 0.39724888 -0.15068639 -389.54453 0 690100 -389.54453 -389.54453 0.014557616 -0.11245449 0.019755545 0.1363718 -389.54453 0 690188 -389.54453 -389.54453 0.0022970494 0.0069829945 0.0022564403 -0.0023482867 -389.54453 0 Loop time of 0.269418 on 1 procs for 245 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.54446445 -389.544532898 -389.544532898 Force two-norm initial, final = 0.0725739 3.38879e-05 Force max component initial, final = 0.062347 8.40743e-06 Final line search alpha, max atom move = 1 8.40743e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23069 | 0.23069 | 0.23069 | 0.0 | 85.63 Neigh | 0.0075409 | 0.0075409 | 0.0075409 | 0.0 | 2.80 Comm | 0.007555 | 0.007555 | 0.007555 | 0.0 | 2.80 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.10 Other | | 0.02333 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 690188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690188 -389.51274 -389.51274 75.194556 38.284436 34.525674 152.77356 -389.51274 0 690200 -389.51301 -389.51301 -36.570225 -6.4014975 -65.555112 -37.754066 -389.51301 0 690300 -389.51307 -389.51307 -0.16773723 -0.15243414 -0.19635056 -0.15442698 -389.51307 0 690400 -389.51307 -389.51307 0.04261198 0.042202755 0.016375577 0.069257608 -389.51307 0 690500 -389.51307 -389.51307 0.0011366744 0.0010229006 -0.0014549809 0.0038421034 -389.51307 0 690600 -389.51307 -389.51307 9.1049384e-06 7.9804805e-06 6.4212881e-06 1.2913047e-05 -389.51307 0 690700 -389.51307 -389.51307 -1.2384991e-08 -1.1499793e-08 -4.771006e-08 2.205488e-08 -389.51307 0 690754 -389.51307 -389.51307 -1.2610891e-08 -1.1536902e-08 3.095558e-09 -2.939133e-08 -389.51307 0 Loop time of 0.635295 on 1 procs for 566 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 = -389.512737624 -389.513074284 -389.513074284 Force two-norm initial, final = 0.201242 3.92018e-11 Force max component initial, final = 0.183932 3.53838e-11 Final line search alpha, max atom move = 1 3.53838e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55271 | 0.55271 | 0.55271 | 0.0 | 87.00 Neigh | 0.0079229 | 0.0079229 | 0.0079229 | 0.0 | 1.25 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 2.74 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.11 Other | | 0.05643 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 19 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 : 690754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690754 -389.47049 -389.47049 116.00189 70.200903 41.169647 236.63511 -389.47049 0 690800 -389.47116 -389.47116 -3.6358924 -3.7400255 -4.1586556 -3.0089962 -389.47116 0 690900 -389.47119 -389.47119 -3.8480052 -5.1922659 -4.7038896 -1.6478601 -389.47119 0 691000 -389.47119 -389.47119 -2.7653131 -1.7137759 -1.8884553 -4.6937081 -389.47119 0 691100 -389.47119 -389.47119 -2.093604 -3.1818309 -2.262166 -0.83681521 -389.47119 0 691200 -389.4712 -389.4712 -0.0008667782 -0.0047668168 0.0096256172 -0.007459135 -389.4712 0 691300 -389.4712 -389.4712 0.0010527345 0.0047289984 -0.00056631506 -0.00100448 -389.4712 0 691384 -389.4712 -389.4712 0.00040479192 0.0049973815 -0.00028238846 -0.0035006173 -389.4712 0 Loop time of 0.694848 on 1 procs for 630 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 = -389.470490342 -389.471200588 -389.471200588 Force two-norm initial, final = 0.309731 7.40823e-06 Force max component initial, final = 0.284929 6.01833e-06 Final line search alpha, max atom move = 1 6.01833e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58726 | 0.58726 | 0.58726 | 0.0 | 84.52 Neigh | 0.027292 | 0.027292 | 0.027292 | 0.0 | 3.93 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 2.86 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05964 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 691384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691384 -389.42341 -389.42341 145.96762 95.680126 42.57871 299.64403 -389.42341 0 691400 -389.42422 -389.42422 -22.993586 -18.308128 -10.957022 -39.715609 -389.42422 0 691500 -389.42448 -389.42448 -0.71899445 -0.81171608 -0.85103343 -0.49423383 -389.42448 0 691600 -389.42448 -389.42448 -0.95188501 -0.90143154 -0.48714961 -1.4670739 -389.42448 0 691700 -389.42448 -389.42448 -1.2982227 -1.5555852 -0.95850866 -1.3805742 -389.42448 0 691800 -389.42448 -389.42448 -0.021211947 0.11880152 -0.13229768 -0.050139688 -389.42448 0 691900 -389.42448 -389.42448 -0.012121211 0.06117813 -0.078390342 -0.019151421 -389.42448 0 692000 -389.42448 -389.42448 -0.026127437 -0.047095992 -0.040208782 0.0089224639 -389.42448 0 692100 -389.42448 -389.42448 -0.0013788237 0.022392473 -0.025714897 -0.00081404662 -389.42448 0 692200 -389.42448 -389.42448 -3.1621531e-07 -2.3769489e-05 -1.8132467e-05 4.095331e-05 -389.42448 0 692300 -389.42448 -389.42448 5.1156116e-08 6.9584725e-09 1.1234722e-07 3.416265e-08 -389.42448 0 692372 -389.42448 -389.42448 1.4249341e-08 2.8045987e-08 7.2148319e-09 7.4872036e-09 -389.42448 0 Loop time of 1.08351 on 1 procs for 988 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 = -389.423406691 -389.424479687 -389.424479687 Force two-norm initial, final = 0.391138 4.03952e-11 Force max component initial, final = 0.360861 3.37825e-11 Final line search alpha, max atom move = 1 3.37825e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92878 | 0.92878 | 0.92878 | 0.0 | 85.72 Neigh | 0.029506 | 0.029506 | 0.029506 | 0.0 | 2.72 Comm | 0.030511 | 0.030511 | 0.030511 | 0.0 | 2.82 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.10 Other | | 0.09343 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 692372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692372 -389.37688 -389.37688 164.89039 113.10407 40.894113 340.67299 -389.37688 0 692400 -389.37801 -389.37801 18.068212 18.756254 17.485434 17.962947 -389.37801 0 692500 -389.3782 -389.3782 -3.2509043 -1.3007663 -1.2184027 -7.2335439 -389.3782 0 692600 -389.3782 -389.3782 -0.41069601 -0.41121619 -1.3353986 0.51452675 -389.3782 0 692700 -389.3782 -389.3782 -0.34508838 -0.43102068 -0.32320351 -0.28104095 -389.3782 0 692757 -389.3782 -389.3782 -0.090456768 -0.098626301 -0.082849409 -0.089894594 -389.3782 0 Loop time of 0.453562 on 1 procs for 385 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 = -389.376878641 -389.37820498 -389.37820498 Force two-norm initial, final = 0.443642 0.000195199 Force max component initial, final = 0.410366 0.000118828 Final line search alpha, max atom move = 1 0.000118828 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3695 | 0.3695 | 0.3695 | 0.0 | 81.47 Neigh | 0.031898 | 0.031898 | 0.031898 | 0.0 | 7.03 Comm | 0.013652 | 0.013652 | 0.013652 | 0.0 | 3.01 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.10 Other | | 0.03801 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 692757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692757 -389.33543 -389.33543 171.66402 119.6744 37.593985 357.72366 -389.33543 0 692800 -389.33669 -389.33669 8.4031154 -27.933174 32.357144 20.785376 -389.33669 0 692900 -389.33682 -389.33682 0.13020586 0.62113878 0.96204661 -1.1925678 -389.33682 0 693000 -389.33682 -389.33682 -0.015359411 -0.025842087 -0.011516541 -0.008719606 -389.33682 0 693100 -389.33682 -389.33682 0.00020782058 -0.0012231386 0.0084484695 -0.0066018691 -389.33682 0 693200 -389.33682 -389.33682 4.3311141e-06 4.4494343e-06 4.3854505e-06 4.1584575e-06 -389.33682 0 693300 -389.33682 -389.33682 8.7972411e-09 -2.0067195e-09 1.5754513e-08 1.2643929e-08 -389.33682 0 693319 -389.33682 -389.33682 -1.6147595e-08 -6.8647199e-08 3.2265517e-08 -1.2061103e-08 -389.33682 0 Loop time of 0.657771 on 1 procs for 562 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 = -389.335433966 -389.336823846 -389.336823846 Force two-norm initial, final = 0.46404 9.41151e-11 Force max component initial, final = 0.431022 8.27315e-11 Final line search alpha, max atom move = 1 8.27315e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55335 | 0.55335 | 0.55335 | 0.0 | 84.13 Neigh | 0.027928 | 0.027928 | 0.027928 | 0.0 | 4.25 Comm | 0.01892 | 0.01892 | 0.01892 | 0.0 | 2.88 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.10 Other | | 0.05678 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 693319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693319 -389.30226 -389.30226 164.92339 112.19898 33.685357 348.88584 -389.30226 0 693400 -389.30346 -389.30346 -4.6775704 -0.9216545 -7.7780934 -5.3329633 -389.30346 0 693500 -389.30348 -389.30348 0.012208838 0.0091517296 0.025529071 0.0019457116 -389.30348 0 693600 -389.30348 -389.30348 -0.0069136862 0.0035858953 -0.0051210052 -0.019205949 -389.30348 0 693682 -389.30348 -389.30348 6.0814188e-05 -0.0020398255 -0.00069703977 0.0029193078 -389.30348 0 Loop time of 0.421519 on 1 procs for 363 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 = -389.302260719 -389.303484485 -389.303484485 Force two-norm initial, final = 0.449143 4.47523e-06 Force max component initial, final = 0.420498 3.51803e-06 Final line search alpha, max atom move = 1 3.51803e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33841 | 0.33841 | 0.33841 | 0.0 | 80.28 Neigh | 0.035802 | 0.035802 | 0.035802 | 0.0 | 8.49 Comm | 0.012786 | 0.012786 | 0.012786 | 0.0 | 3.03 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.0341 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 693682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693682 -389.27898 -389.27898 144.01205 88.197541 29.313951 314.52467 -389.27898 0 693700 -389.2796 -389.2796 -53.087712 -55.778964 -51.682738 -51.801432 -389.2796 0 693800 -389.27985 -389.27985 10.385318 16.195303 7.4213507 7.5393021 -389.27985 0 693900 -389.27986 -389.27986 1.4953943 2.7278493 -1.3774842 3.1358178 -389.27986 0 694000 -389.27986 -389.27986 -0.00046223908 -0.002096875 -0.015769392 0.01647955 -389.27986 0 694100 -389.27986 -389.27986 7.5688163e-05 0.00023517255 -0.0014427777 0.0014346696 -389.27986 0 694124 -389.27986 -389.27986 8.9483391e-06 -0.00012640613 -3.2996034e-05 0.00018624718 -389.27986 0 Loop time of 0.496338 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278981776 -389.279862416 -389.279862416 Force two-norm initial, final = 0.39902 2.75361e-07 Force max component initial, final = 0.379195 2.24512e-07 Final line search alpha, max atom move = 1 2.24512e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40141 | 0.40141 | 0.40141 | 0.0 | 80.88 Neigh | 0.039005 | 0.039005 | 0.039005 | 0.0 | 7.86 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 3.04 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.04028 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 694124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694124 -389.26592 -389.26592 114.10155 52.828518 26.790791 262.68533 -389.26592 0 694200 -389.26642 -389.26642 0.025180353 -1.7123216 0.77232286 1.0155398 -389.26642 0 694300 -389.26643 -389.26643 0.45470414 1.2379488 -0.086420452 0.21258404 -389.26643 0 694400 -389.26643 -389.26643 0.40305579 -0.05249927 0.51172741 0.74993924 -389.26643 0 694500 -389.26643 -389.26643 -0.12904889 -0.037025504 -0.1580905 -0.19203067 -389.26643 0 694600 -389.26643 -389.26643 -0.12352948 -0.13203903 -0.091840314 -0.1467091 -389.26643 0 694700 -389.26643 -389.26643 -0.0056274446 0.021371848 -0.011539258 -0.026714923 -389.26643 0 694800 -389.26643 -389.26643 -0.004404294 -0.0055400667 -0.0020434184 -0.0056293968 -389.26643 0 694900 -389.26643 -389.26643 3.3613271e-08 1.0334987e-06 -1.7686176e-06 8.3595867e-07 -389.26643 0 695000 -389.26643 -389.26643 -9.1913967e-09 2.1892179e-08 1.4081573e-08 -6.3547943e-08 -389.26643 0 695100 -389.26643 -389.26643 8.8652017e-10 -1.7376484e-09 1.5222833e-09 2.8749257e-09 -389.26643 0 695117 -389.26643 -389.26643 4.8662535e-09 2.8498117e-09 5.4906187e-09 6.2583302e-09 -389.26643 0 Loop time of 1.1124 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265924635 -389.26643163 -389.26643163 Force two-norm initial, final = 0.326598 1.07782e-11 Force max component initial, final = 0.316779 7.54614e-12 Final line search alpha, max atom move = 1 7.54614e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94632 | 0.94632 | 0.94632 | 0.0 | 85.07 Neigh | 0.035596 | 0.035596 | 0.035596 | 0.0 | 3.20 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 2.83 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.10 Other | | 0.09762 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 695117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695117 -389.26272 -389.26272 79.55276 11.974002 26.796435 199.88784 -389.26272 0 695200 -389.26294 -389.26294 0.23969162 0.22326331 0.24505213 0.25075941 -389.26294 0 695300 -389.26295 -389.26295 -0.31028145 -0.8743111 -0.0094698292 -0.047063427 -389.26295 0 695400 -389.26295 -389.26295 -0.02220614 -0.036064992 -0.0096847758 -0.020868651 -389.26295 0 695500 -389.26295 -389.26295 1.994103e-05 0.00049056442 2.6626667e-05 -0.000457368 -389.26295 0 695559 -389.26295 -389.26295 -1.5024532e-05 3.6200716e-05 -9.2822174e-05 1.1547861e-05 -389.26295 0 Loop time of 0.507668 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 = -389.262716697 -389.2629467 -389.2629467 Force two-norm initial, final = 0.244754 1.52364e-07 Force max component initial, final = 0.241099 1.11982e-07 Final line search alpha, max atom move = 1 1.11982e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4258 | 0.4258 | 0.4258 | 0.0 | 83.87 Neigh | 0.02233 | 0.02233 | 0.02233 | 0.0 | 4.40 Comm | 0.014825 | 0.014825 | 0.014825 | 0.0 | 2.92 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.10 Other | | 0.04413 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 695559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695559 -389.26863 -389.26863 43.515629 -29.527471 28.063929 132.01043 -389.26863 0 695600 -389.26873 -389.26873 -1.0215606 -2.7219004 0.76045161 -1.103233 -389.26873 0 695700 -389.26875 -389.26875 0.35852346 0.29525634 0.31781514 0.4624989 -389.26875 0 695800 -389.26875 -389.26875 0.21933943 0.6249672 0.14829801 -0.11524692 -389.26875 0 695900 -389.26875 -389.26875 0.15613591 0.081153317 0.1318683 0.25538612 -389.26875 0 696000 -389.26875 -389.26875 0.0074289562 0.062259811 -0.0024607755 -0.037512167 -389.26875 0 696100 -389.26875 -389.26875 0.0093507361 0.010820676 0.019914849 -0.0026833172 -389.26875 0 696200 -389.26875 -389.26875 1.0725109e-05 0.00024420574 -8.1188111e-05 -0.0001308423 -389.26875 0 696300 -389.26875 -389.26875 3.2230118e-05 2.6168627e-05 2.8664464e-05 4.1857263e-05 -389.26875 0 696400 -389.26875 -389.26875 -1.2445746e-10 -1.5386768e-09 2.3570238e-09 -1.1917194e-09 -389.26875 0 696439 -389.26875 -389.26875 1.1574429e-09 2.0995069e-09 1.1528544e-09 2.1996745e-10 -389.26875 0 Loop time of 0.951268 on 1 procs for 880 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 = -389.268630909 -389.268746116 -389.268746116 Force two-norm initial, final = 0.169305 8.83028e-12 Force max component initial, final = 0.159249 2.5331e-12 Final line search alpha, max atom move = 1 2.5331e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81741 | 0.81741 | 0.81741 | 0.0 | 85.93 Neigh | 0.022519 | 0.022519 | 0.022519 | 0.0 | 2.37 Comm | 0.026834 | 0.026834 | 0.026834 | 0.0 | 2.82 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.10 Other | | 0.08337 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 696439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696439 -389.28266 -389.28266 10.112091 -65.272265 30.359891 65.248645 -389.28266 0 696500 -389.28281 -389.28281 -2.0497125 -3.1519474 -3.3843265 0.38713633 -389.28281 0 696600 -389.28281 -389.28281 -0.11981514 -0.15876243 -0.11226026 -0.088422735 -389.28281 0 696700 -389.28281 -389.28281 -0.038506393 -0.041890338 -0.059683233 -0.013945607 -389.28281 0 696800 -389.28281 -389.28281 0.026092111 0.031391572 0.031077879 0.015806883 -389.28281 0 696878 -389.28281 -389.28281 -8.8163281e-05 -6.0766316e-05 -0.00017369562 -3.0027908e-05 -389.28281 0 Loop time of 0.494069 on 1 procs for 439 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 = -389.282658801 -389.282810104 -389.282810104 Force two-norm initial, final = 0.125448 1.38085e-06 Force max component initial, final = 0.0787453 3.34572e-07 Final line search alpha, max atom move = 1 3.34572e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42956 | 0.42956 | 0.42956 | 0.0 | 86.94 Neigh | 0.0057309 | 0.0057309 | 0.0057309 | 0.0 | 1.16 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 2.76 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.10 Other | | 0.04456 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 696878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696878 -389.30336 -389.30336 -18.234763 -91.759966 32.531068 4.5246078 -389.30336 0 696900 -389.30363 -389.30363 6.3746296 0.039359008 11.389604 7.694926 -389.30363 0 697000 -389.30363 -389.30363 0.0035759018 -0.025715083 0.042069387 -0.0056265987 -389.30363 0 697100 -389.30363 -389.30363 -0.00549066 -0.0052131884 -0.0050797127 -0.0061790791 -389.30363 0 697200 -389.30363 -389.30363 2.5329183e-06 -1.4329807e-06 6.7176279e-06 2.3141079e-06 -389.30363 0 697300 -389.30363 -389.30363 -3.1943722e-09 3.4881762e-08 4.2024326e-08 -8.6489205e-08 -389.30363 0 697400 -389.30363 -389.30363 1.8744916e-09 1.9306874e-09 2.5713001e-09 1.1214874e-09 -389.30363 0 697474 -389.30363 -389.30363 -1.7370585e-09 1.0556518e-09 -7.1988344e-10 -5.5469438e-09 -389.30363 0 Loop time of 0.637663 on 1 procs for 596 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 = -389.303364329 -389.303631123 -389.303631123 Force two-norm initial, final = 0.130759 7.47583e-12 Force max component initial, final = 0.1107 6.6915e-12 Final line search alpha, max atom move = 1 6.6915e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 87.15 Neigh | 0.0060604 | 0.0060604 | 0.0060604 | 0.0 | 0.95 Comm | 0.017667 | 0.017667 | 0.017667 | 0.0 | 2.77 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.11 Other | | 0.05738 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 697474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697474 -389.32867 -389.32867 -40.206789 -107.67049 33.630557 -46.580433 -389.32867 0 697500 -389.32903 -389.32903 -0.91246669 -2.8445856 0.82146881 -0.71428331 -389.32903 0 697600 -389.32904 -389.32904 0.37042609 1.4634976 -0.10477843 -0.2474409 -389.32904 0 697700 -389.32904 -389.32904 0.098494394 0.21667925 0.015847971 0.062955967 -389.32904 0 697800 -389.32904 -389.32904 0.076141854 -0.21985146 0.31937718 0.12889984 -389.32904 0 697900 -389.32904 -389.32904 0.047219384 0.038852967 0.054134895 0.048670288 -389.32904 0 698000 -389.32904 -389.32904 2.4600463e-06 3.5379733e-05 -5.2991378e-05 2.4991784e-05 -389.32904 0 698100 -389.32904 -389.32904 1.6469764e-08 1.9087128e-08 -2.3226206e-07 2.6258422e-07 -389.32904 0 698172 -389.32904 -389.32904 2.3946226e-08 -7.9987401e-08 1.7977291e-07 -2.7946828e-08 -389.32904 0 Loop time of 0.732669 on 1 procs for 698 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 = -389.328666154 -389.329041206 -389.329041206 Force two-norm initial, final = 0.160582 2.4509e-10 Force max component initial, final = 0.129888 2.16824e-10 Final line search alpha, max atom move = 1 2.16824e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64162 | 0.64162 | 0.64162 | 0.0 | 87.57 Neigh | 0.0050864 | 0.0050864 | 0.0050864 | 0.0 | 0.69 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 2.73 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.06508 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 698172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698172 -389.35569 -389.35569 -53.872751 -111.51524 33.49496 -83.597968 -389.35569 0 698200 -389.35608 -389.35608 -0.84654095 -4.6533347 -7.1855756 9.2992874 -389.35608 0 698300 -389.3561 -389.3561 0.53455443 0.32513802 0.67554578 0.60297949 -389.3561 0 698400 -389.3561 -389.3561 -0.11281049 -0.16110498 -0.025835956 -0.15149052 -389.3561 0 698500 -389.3561 -389.3561 0.00058933728 0.0026704079 0.00082573838 -0.0017281344 -389.3561 0 698600 -389.3561 -389.3561 -6.711981e-07 -7.0882382e-07 -6.4121877e-07 -6.635517e-07 -389.3561 0 698700 -389.3561 -389.3561 9.4871018e-09 2.17643e-09 2.3031202e-08 3.2536732e-09 -389.3561 0 698800 -389.3561 -389.3561 7.0047586e-09 2.4141515e-09 1.1069278e-08 7.5308466e-09 -389.3561 0 698804 -389.3561 -389.3561 1.0122072e-09 2.851095e-09 -3.6878674e-10 5.5431328e-10 -389.3561 0 Loop time of 0.680132 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 = -389.355693223 -389.356102488 -389.356102488 Force two-norm initial, final = 0.184356 4.29802e-12 Force max component initial, final = 0.134515 3.43926e-12 Final line search alpha, max atom move = 1 3.43926e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58782 | 0.58782 | 0.58782 | 0.0 | 86.43 Neigh | 0.012621 | 0.012621 | 0.012621 | 0.0 | 1.86 Comm | 0.019008 | 0.019008 | 0.019008 | 0.0 | 2.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.10 Other | | 0.05981 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 698804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698804 -389.38086 -389.38086 -57.064745 -101.9812 32.616124 -101.82916 -389.38086 0 698900 -389.3812 -389.3812 0.38767282 0.059595968 0.84456536 0.25885714 -389.3812 0 699000 -389.38121 -389.38121 0.55785715 0.12145701 1.1359142 0.41620027 -389.38121 0 699100 -389.38121 -389.38121 0.48137791 -0.50409604 1.0428 0.90542978 -389.38121 0 699200 -389.38121 -389.38121 0.050656299 0.017875142 -0.037022971 0.17111673 -389.38121 0 699300 -389.38121 -389.38121 0.0002015786 -0.00025418059 -0.019782077 0.020640994 -389.38121 0 699400 -389.38121 -389.38121 -9.248724e-05 -0.00026145535 -0.00023020116 0.00021419479 -389.38121 0 699500 -389.38121 -389.38121 -9.909141e-06 -1.4656673e-05 -1.0006011e-05 -5.0647393e-06 -389.38121 0 699600 -389.38121 -389.38121 -4.8782672e-08 -7.0291077e-08 -7.7994102e-08 1.9371621e-09 -389.38121 0 699700 -389.38121 -389.38121 4.3884718e-10 5.5865438e-10 1.3838484e-10 6.1950233e-10 -389.38121 0 699704 -389.38121 -389.38121 2.1484792e-09 2.8833027e-10 4.580461e-09 1.5766464e-09 -389.38121 0 Loop time of 0.959343 on 1 procs for 900 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 = -389.380862396 -389.381205682 -389.381205682 Force two-norm initial, final = 0.18681 6.26875e-12 Force max component initial, final = 0.123001 5.52334e-12 Final line search alpha, max atom move = 1 5.52334e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83442 | 0.83442 | 0.83442 | 0.0 | 86.98 Neigh | 0.011266 | 0.011266 | 0.011266 | 0.0 | 1.17 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 2.76 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.10 Other | | 0.08604 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 699704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699704 -389.40013 -389.40013 -49.687107 -81.581909 33.012262 -100.49167 -389.40013 0 699800 -389.40034 -389.40034 0.46675693 1.2713835 -2.0390041 2.1678914 -389.40034 0 699900 -389.40034 -389.40034 -0.30715261 -0.47924267 -0.36937167 -0.072843474 -389.40034 0 699996 -389.40034 -389.40034 -0.018568998 0.024729062 -0.036748309 -0.043687747 -389.40034 0 Loop time of 0.34913 on 1 procs for 292 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 = -389.400131846 -389.400338196 -389.400338196 Force two-norm initial, final = 0.166071 9.40894e-05 Force max component initial, final = 0.121192 5.26881e-05 Final line search alpha, max atom move = 1 5.26881e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28723 | 0.28723 | 0.28723 | 0.0 | 82.27 Neigh | 0.020587 | 0.020587 | 0.020587 | 0.0 | 5.90 Comm | 0.010429 | 0.010429 | 0.010429 | 0.0 | 2.99 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.01 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.09 Other | | 0.03052 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 699996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699996 -389.40941 -389.40941 -31.9697 -54.228162 37.808361 -79.4893 -389.40941 0 700000 -389.40942 -389.40942 -61.215735 -44.65132 -76.191233 -62.804653 -389.40942 0 700100 -389.40947 -389.40947 -0.031659656 -0.005414785 -0.03383308 -0.055731103 -389.40947 0 700200 -389.40947 -389.40947 -0.0012247202 -0.0094631777 0.00053455611 0.0052544611 -389.40947 0 700300 -389.40947 -389.40947 0.011026052 0.011782549 0.0046093823 0.016686225 -389.40947 0 700333 -389.40947 -389.40947 -0.0010671669 -0.0011897685 -0.00088200903 -0.0011297234 -389.40947 0 Loop time of 0.372713 on 1 procs for 337 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 = -389.409405461 -389.409472506 -389.409472506 Force two-norm initial, final = 0.125951 2.41392e-06 Force max component initial, final = 0.0958548 1.43471e-06 Final line search alpha, max atom move = 1 1.43471e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31684 | 0.31684 | 0.31684 | 0.0 | 85.01 Neigh | 0.01223 | 0.01223 | 0.01223 | 0.0 | 3.28 Comm | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.85 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.10 Other | | 0.03255 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 700333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700333 -389.40506 -389.40506 -5.9262422 -26.834595 48.20635 -39.150482 -389.40506 0 700400 -389.40508 -389.40508 -0.2654249 -0.46330664 -0.96045885 0.62749078 -389.40508 0 700500 -389.40508 -389.40508 0.31514935 0.29060555 0.36019356 0.29464896 -389.40508 0 700600 -389.40508 -389.40508 0.0034496843 0.0020417504 0.00069459127 0.0076127113 -389.40508 0 700700 -389.40508 -389.40508 0.0026260721 0.0032634385 0.0024237528 0.002191025 -389.40508 0 700800 -389.40508 -389.40508 2.7450066e-06 3.3194352e-06 1.9853449e-06 2.9302396e-06 -389.40508 0 700841 -389.40508 -389.40508 3.0236362e-09 2.7318468e-09 3.2380033e-09 3.1010584e-09 -389.40508 0 Loop time of 0.526677 on 1 procs for 508 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 = -389.405057034 -389.405077705 -389.405077705 Force two-norm initial, final = 0.082824 1.04673e-11 Force max component initial, final = 0.0581279 3.90406e-12 Final line search alpha, max atom move = 1 3.90406e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46127 | 0.46127 | 0.46127 | 0.0 | 87.58 Neigh | 0.0034678 | 0.0034678 | 0.0034678 | 0.0 | 0.66 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 2.73 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.11 Other | | 0.04689 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 700841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700841 -389.38451 -389.38451 24.954937 -6.4742635 63.276511 18.062563 -389.38451 0 700900 -389.38469 -389.38469 1.1767827 0.39138332 0.9654435 2.1735214 -389.38469 0 701000 -389.38469 -389.38469 1.1784345 1.6163459 1.5063838 0.41257394 -389.38469 0 701100 -389.38469 -389.38469 0.46326434 0.56300493 0.44406856 0.38271954 -389.38469 0 701200 -389.38469 -389.38469 1.0880285 1.1132217 0.60054486 1.5503189 -389.38469 0 701300 -389.38469 -389.38469 5.7935285e-06 0.00062955172 -0.00088440598 0.00027223484 -389.38469 0 701400 -389.38469 -389.38469 -2.9291417e-06 1.9159375e-05 -2.2790644e-06 -2.5667736e-05 -389.38469 0 701500 -389.38469 -389.38469 -1.3502734e-09 -5.5051942e-09 -1.4069114e-09 2.8612854e-09 -389.38469 0 701576 -389.38469 -389.38469 -2.5790676e-08 -1.9695833e-08 -2.4120307e-08 -3.3555889e-08 -389.38469 0 Loop time of 0.765173 on 1 procs for 735 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 = -389.384513949 -389.384689842 -389.384689842 Force two-norm initial, final = 0.0926655 5.56145e-11 Force max component initial, final = 0.076299 4.04634e-11 Final line search alpha, max atom move = 1 4.04634e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67482 | 0.67482 | 0.67482 | 0.0 | 88.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 2.69 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.10 Other | | 0.0689 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 701576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701576 -389.34685 -389.34685 61.546461 10.292497 81.988839 92.358048 -389.34685 0 701600 -389.34748 -389.34748 11.356661 11.448072 17.182835 5.4390773 -389.34748 0 701700 -389.34749 -389.34749 2.7647164 3.9472973 3.9054546 0.44139735 -389.34749 0 701800 -389.3475 -389.3475 1.4263774 2.4828949 0.97846649 0.81777076 -389.3475 0 701900 -389.3475 -389.3475 1.5419597 0.46019994 1.5304884 2.6351907 -389.3475 0 702000 -389.3475 -389.3475 -0.26892502 -0.69548006 0.63809743 -0.74939244 -389.3475 0 702100 -389.3475 -389.3475 0.0032963176 -0.011709014 -0.016032465 0.037630431 -389.3475 0 702200 -389.3475 -389.3475 3.73797e-05 -7.576352e-05 -0.00012196867 0.00030987129 -389.3475 0 702300 -389.3475 -389.3475 1.8891276e-06 -2.7979954e-05 4.0589166e-05 -6.9418293e-06 -389.3475 0 702400 -389.3475 -389.3475 -3.3325689e-08 2.8684237e-08 -3.7786239e-08 -9.0875064e-08 -389.3475 0 702482 -389.3475 -389.3475 -3.5648983e-09 -1.0204572e-08 8.9294426e-09 -9.4195656e-09 -389.3475 0 Loop time of 0.997377 on 1 procs for 906 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 = -389.346851924 -389.347503664 -389.347503664 Force two-norm initial, final = 0.171593 2.07193e-11 Force max component initial, final = 0.111371 1.2308e-11 Final line search alpha, max atom move = 1 1.2308e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86525 | 0.86525 | 0.86525 | 0.0 | 86.75 Neigh | 0.012245 | 0.012245 | 0.012245 | 0.0 | 1.23 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 2.80 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.10 Other | | 0.09076 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 702482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702482 -389.29329 -389.29329 107.79635 36.593768 102.66903 184.12627 -389.29329 0 702500 -389.29472 -389.29472 83.849173 55.870605 112.7727 82.904215 -389.29472 0 702600 -389.29487 -389.29487 1.1968964 -1.4095989 3.0168211 1.9834669 -389.29487 0 702700 -389.29488 -389.29488 -0.031659424 -0.0081489611 -0.066139784 -0.020689528 -389.29488 0 702800 -389.29488 -389.29488 -0.10940477 0.08642002 -0.23574094 -0.1788934 -389.29488 0 702900 -389.29488 -389.29488 0.056463455 0.064317127 0.074940737 0.030132501 -389.29488 0 703000 -389.29488 -389.29488 0.035342788 0.034349 0.03078952 0.040889844 -389.29488 0 703100 -389.29488 -389.29488 0.00017792014 -0.00073476588 -0.0020819252 0.0033504515 -389.29488 0 703200 -389.29488 -389.29488 -0.00022812697 -0.0010993381 0.0032637979 -0.0028488407 -389.29488 0 703300 -389.29488 -389.29488 2.3011062e-06 -9.2292663e-05 0.00013482865 -3.563267e-05 -389.29488 0 703400 -389.29488 -389.29488 -4.9663756e-08 -6.5985009e-08 -1.1260961e-07 2.9603349e-08 -389.29488 0 703500 -389.29488 -389.29488 -2.0462118e-08 -3.941658e-08 -2.5132777e-09 -1.9456495e-08 -389.29488 0 703559 -389.29488 -389.29488 1.7845508e-09 1.6578043e-09 1.8991109e-09 1.7967373e-09 -389.29488 0 Loop time of 1.15305 on 1 procs for 1077 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 = -389.293293892 -389.294883413 -389.294883413 Force two-norm initial, final = 0.286054 4.05276e-12 Force max component initial, final = 0.222059 2.29057e-12 Final line search alpha, max atom move = 1 2.29057e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98506 | 0.98506 | 0.98506 | 0.0 | 85.43 Neigh | 0.033234 | 0.033234 | 0.033234 | 0.0 | 2.88 Comm | 0.03297 | 0.03297 | 0.03297 | 0.0 | 2.86 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.10 Other | | 0.1004 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 70 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 : 703559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703559 -389.22769 -389.22769 163.44851 79.662901 122.93311 287.74953 -389.22769 0 703600 -389.23064 -389.23064 8.0037896 7.9204848 64.090244 -47.99936 -389.23064 0 703700 -389.23079 -389.23079 -0.37644622 -1.3019521 0.49606824 -0.32345477 -389.23079 0 703800 -389.23079 -389.23079 0.12654627 0.45436604 -0.31946925 0.24474203 -389.23079 0 703900 -389.23079 -389.23079 0.3477736 0.40318969 0.43858113 0.20154998 -389.23079 0 704000 -389.23079 -389.23079 -0.0027726358 -0.013044814 -0.0019484701 0.0066753762 -389.23079 0 704100 -389.23079 -389.23079 -0.00030364065 -0.00097875209 -0.00016549869 0.00023332883 -389.23079 0 704180 -389.23079 -389.23079 -0.00017159863 0.00032557834 -0.00031680966 -0.00052356459 -389.23079 0 Loop time of 0.697084 on 1 procs for 621 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 = -389.227686626 -389.230791653 -389.230791653 Force two-norm initial, final = 0.421832 8.41056e-07 Force max component initial, final = 0.347108 6.31563e-07 Final line search alpha, max atom move = 1 6.31563e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5852 | 0.5852 | 0.5852 | 0.0 | 83.95 Neigh | 0.030008 | 0.030008 | 0.030008 | 0.0 | 4.30 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 2.93 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.11 Other | | 0.06056 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 704180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704180 -389.1567 -389.1567 223.05398 135.76709 139.6231 393.77175 -389.1567 0 704200 -389.16108 -389.16108 -69.19423 -13.381972 -167.44552 -26.755195 -389.16108 0 704300 -389.16188 -389.16188 -3.7621781 -8.2007989 -10.280419 7.1946839 -389.16188 0 704400 -389.16188 -389.16188 0.91836359 -0.071297144 1.238516 1.5878719 -389.16188 0 704500 -389.16188 -389.16188 0.7580128 0.47735518 -0.11675697 1.9134402 -389.16188 0 704600 -389.16188 -389.16188 0.13433944 0.12221131 0.14549153 0.13531547 -389.16188 0 704700 -389.16188 -389.16188 0.0039026484 -0.001834425 0.0037880944 0.0097542758 -389.16188 0 704800 -389.16188 -389.16188 0.0003879854 0.0012648999 -0.001876311 0.0017753673 -389.16188 0 704900 -389.16188 -389.16188 7.2435524e-05 -0.00011430117 0.0002317771 9.9830638e-05 -389.16188 0 705000 -389.16188 -389.16188 -2.6388609e-07 -2.1702828e-07 -2.2599849e-07 -3.4863149e-07 -389.16188 0 705100 -389.16188 -389.16188 1.1607225e-09 1.0800449e-09 1.1036876e-09 1.2984352e-09 -389.16188 0 705180 -389.16188 -389.16188 3.1065791e-10 3.8414851e-10 4.7804372e-10 6.9781491e-11 -389.16188 0 Loop time of 1.09424 on 1 procs for 1000 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 = -389.15669708 -389.161882044 -389.161882044 Force two-norm initial, final = 0.565166 1.25882e-12 Force max component initial, final = 0.475173 5.77091e-13 Final line search alpha, max atom move = 1 5.77091e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92428 | 0.92428 | 0.92428 | 0.0 | 84.47 Neigh | 0.04247 | 0.04247 | 0.04247 | 0.0 | 3.88 Comm | 0.031419 | 0.031419 | 0.031419 | 0.0 | 2.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.09 Other | | 0.09484 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 89 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 : 705180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705180 -389.0892 -389.0892 279.80465 199.81076 149.2753 490.3279 -389.0892 0 705200 -389.09547 -389.09547 -25.367032 1.5081243 12.700901 -90.310122 -389.09547 0 705300 -389.09669 -389.09669 -8.9385504 -6.2163114 -9.3040906 -11.295249 -389.09669 0 705400 -389.09675 -389.09675 0.83604274 2.7624205 -0.95942596 0.70513368 -389.09675 0 705500 -389.09676 -389.09676 0.61080559 1.1337984 0.76603017 -0.067411858 -389.09676 0 705600 -389.09676 -389.09676 0.0030408003 0.014944267 -0.019154698 0.013332832 -389.09676 0 705700 -389.09676 -389.09676 0.00019440079 0.0016786449 -0.0025209302 0.0014254876 -389.09676 0 705726 -389.09676 -389.09676 1.5316452e-05 0.00033630535 -0.00014096481 -0.00014939118 -389.09676 0 Loop time of 0.610883 on 1 procs for 546 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089202608 -389.096758984 -389.096758984 Force two-norm initial, final = 0.699894 5.38754e-07 Force max component initial, final = 0.591996 4.06356e-07 Final line search alpha, max atom move = 1 4.06356e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48549 | 0.48549 | 0.48549 | 0.0 | 79.47 Neigh | 0.056573 | 0.056573 | 0.056573 | 0.0 | 9.26 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 3.23 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.10 Other | | 0.04842 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 120 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 : 705726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705726 -389.03459 -389.03459 325.06023 263.52852 148.80801 562.84414 -389.03459 0 705800 -389.04388 -389.04388 11.685688 7.1077879 -12.297656 40.246932 -389.04388 0 705900 -389.04411 -389.04411 -1.2418775 -2.2301454 -0.37191992 -1.123567 -389.04411 0 706000 -389.04412 -389.04412 3.9556618 2.7256472 6.0500589 3.0912793 -389.04412 0 706100 -389.04412 -389.04412 -0.031802454 -0.031164118 -0.032760249 -0.031482995 -389.04412 0 706200 -389.04412 -389.04412 9.0384423e-05 4.4329437e-05 0.00011107874 0.0001157451 -389.04412 0 706300 -389.04412 -389.04412 -2.5937402e-06 -4.6348853e-06 -3.4512641e-08 -3.1118227e-06 -389.04412 0 706400 -389.04412 -389.04412 6.9507631e-09 5.6689589e-09 8.6529687e-09 6.5303618e-09 -389.04412 0 706477 -389.04412 -389.04412 8.2482962e-09 4.2331662e-08 -1.5646615e-08 -1.9401583e-09 -389.04412 0 Loop time of 0.845311 on 1 procs for 751 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 = -389.034587025 -389.044117104 -389.044117104 Force two-norm initial, final = 0.806028 5.66254e-11 Force max component initial, final = 0.680018 5.11874e-11 Final line search alpha, max atom move = 1 5.11874e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69733 | 0.69733 | 0.69733 | 0.0 | 82.49 Neigh | 0.051206 | 0.051206 | 0.051206 | 0.0 | 6.06 Comm | 0.025154 | 0.025154 | 0.025154 | 0.0 | 2.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.10 Other | | 0.07065 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 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 : 706477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706477 -389.03367 -389.03367 114.93092 36.051677 99.912429 208.82865 -389.03367 0 706500 -389.03438 -389.03438 0.92796981 -1.9252744 5.5378236 -0.82863979 -389.03438 0 706600 -389.03451 -389.03451 3.4737883 3.2064118 5.2270545 1.9878985 -389.03451 0 706700 -389.03451 -389.03451 0.48051611 0.14718098 0.23444652 1.0599208 -389.03451 0 706800 -389.03451 -389.03451 0.98825067 1.5089211 1.8622412 -0.40641029 -389.03451 0 706900 -389.03451 -389.03451 -0.15117399 -0.18614086 -0.39227998 0.12489887 -389.03451 0 707000 -389.03451 -389.03451 -0.50302122 -0.6392663 -0.18186575 -0.68793161 -389.03451 0 707100 -389.03451 -389.03451 -0.033382133 0.025846434 -0.014652997 -0.11133984 -389.03451 0 707200 -389.03451 -389.03451 -0.00024165466 -0.0020545838 0.0021578389 -0.00082821913 -389.03451 0 707300 -389.03451 -389.03451 -7.3045887e-06 -8.8821249e-06 -4.8696503e-06 -8.1619907e-06 -389.03451 0 707400 -389.03451 -389.03451 -3.398445e-07 -4.2716363e-07 -2.4921836e-07 -3.4315149e-07 -389.03451 0 707454 -389.03451 -389.03451 2.5493674e-09 1.6333925e-09 6.9815436e-09 -9.6683406e-10 -389.03451 0 Loop time of 1.10341 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 = -389.033669304 -389.034511715 -389.034511715 Force two-norm initial, final = 0.289135 1.37646e-11 Force max component initial, final = 0.252514 8.4438e-12 Final line search alpha, max atom move = 1 8.4438e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95254 | 0.95254 | 0.95254 | 0.0 | 86.33 Neigh | 0.020096 | 0.020096 | 0.020096 | 0.0 | 1.82 Comm | 0.030564 | 0.030564 | 0.030564 | 0.0 | 2.77 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.10 Other | | 0.09889 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 707454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707454 -388.99445 -388.99445 363.18347 326.67674 148.0264 614.84728 -388.99445 0 707500 -389.0041 -389.0041 -26.811522 -110.47887 58.382076 -28.337772 -389.0041 0 707600 -389.00503 -389.00503 1.8294295 0.23488255 14.590575 -9.3371688 -389.00503 0 707700 -389.00504 -389.00504 0.010709827 0.37862458 0.032540645 -0.37903575 -389.00504 0 707800 -389.00504 -389.00504 -0.11856673 -1.003544 -0.28287387 0.93071763 -389.00504 0 707900 -389.00504 -389.00504 -0.009515108 -0.016963795 -0.055501899 0.043920369 -389.00504 0 708000 -389.00504 -389.00504 -0.018524169 -0.016750094 -0.0089546972 -0.029867717 -389.00504 0 708100 -389.00504 -389.00504 0.0055981982 0.013707674 0.014442637 -0.011355716 -389.00504 0 708200 -389.00504 -389.00504 -0.00035692592 -0.00034609136 -0.0003331337 -0.00039155269 -389.00504 0 708293 -389.00504 -389.00504 1.9352484e-07 -1.1560496e-05 1.3084782e-05 -9.4371205e-07 -389.00504 0 Loop time of 0.953786 on 1 procs for 839 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 = -388.994450431 -389.005041155 -389.005041155 Force two-norm initial, final = 0.890773 2.13614e-08 Force max component initial, final = 0.743674 1.58426e-08 Final line search alpha, max atom move = 1 1.58426e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80107 | 0.80107 | 0.80107 | 0.0 | 83.99 Neigh | 0.041721 | 0.041721 | 0.041721 | 0.0 | 4.37 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 2.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.08237 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 80 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 : 708293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708293 -388.98625 -388.98625 353.45444 347.90235 123.50736 588.95361 -388.98625 0 708300 -388.99097 -388.99097 -30.190008 -82.828109 39.21247 -46.954386 -388.99097 0 708400 -388.99497 -388.99497 -11.075171 -12.005996 -30.470524 9.2510081 -388.99497 0 708500 -388.99504 -388.99504 3.383036 8.7381868 1.7696244 -0.35870315 -388.99504 0 708600 -388.99505 -388.99505 3.4633355 7.9327505 0.20878368 2.2484723 -388.99505 0 708700 -388.99507 -388.99507 0.70288003 2.6758133 -0.43494804 -0.13222518 -388.99507 0 708800 -388.99507 -388.99507 0.69301752 -0.1092979 0.93761147 1.250739 -388.99507 0 708900 -388.99507 -388.99507 0.050554431 0.055315866 0.023054076 0.073293352 -388.99507 0 709000 -388.99507 -388.99507 0.12972802 0.20071218 -0.034272653 0.22274453 -388.99507 0 709100 -388.99507 -388.99507 0.00018425116 6.5406848e-05 7.0162165e-06 0.00048033042 -388.99507 0 709200 -388.99507 -388.99507 5.1408189e-07 6.0731707e-07 2.4630141e-07 6.8862721e-07 -388.99507 0 709241 -388.99507 -388.99507 -2.5621338e-08 4.4577285e-07 -4.1465989e-07 -1.0797697e-07 -388.99507 0 Loop time of 1.11479 on 1 procs for 948 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 = -388.986252128 -388.995069803 -388.995069803 Force two-norm initial, final = 0.865313 1.46269e-09 Force max component initial, final = 0.713011 5.40023e-10 Final line search alpha, max atom move = 1 5.40023e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92354 | 0.92354 | 0.92354 | 0.0 | 82.84 Neigh | 0.062287 | 0.062287 | 0.062287 | 0.0 | 5.59 Comm | 0.032499 | 0.032499 | 0.032499 | 0.0 | 2.92 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.10 Other | | 0.09516 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 128 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 : 709241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709241 -388.99353 -388.99353 316.01548 336.04847 94.091855 517.90611 -388.99353 0 709300 -388.9992 -388.9992 -88.75402 -118.38162 -62.88121 -84.99923 -388.9992 0 709400 -388.99956 -388.99956 6.0643349 8.9500305 5.6600224 3.582952 -388.99956 0 709500 -388.99957 -388.99957 -0.408293 -0.41241205 0.20617717 -1.0186441 -388.99957 0 709600 -388.99957 -388.99957 0.13816644 0.14664346 0.1305743 0.13728155 -388.99957 0 709700 -388.99957 -388.99957 -0.00027100771 -0.00050528862 -0.00035588011 4.8145614e-05 -388.99957 0 709800 -388.99957 -388.99957 2.7021929e-07 2.8741503e-06 -1.8264214e-06 -2.3707104e-07 -388.99957 0 709900 -388.99957 -388.99957 3.948265e-08 -2.0275882e-07 1.8383813e-07 1.3736864e-07 -388.99957 0 709958 -388.99957 -388.99957 -8.0094676e-09 -2.776235e-08 -1.7691419e-08 2.1425366e-08 -388.99957 0 Loop time of 0.822673 on 1 procs for 717 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 = -388.993531525 -388.99956614 -388.99956614 Force two-norm initial, final = 0.774364 5.73588e-11 Force max component initial, final = 0.627527 3.36543e-11 Final line search alpha, max atom move = 1 3.36543e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67173 | 0.67173 | 0.67173 | 0.0 | 81.65 Neigh | 0.056217 | 0.056217 | 0.056217 | 0.0 | 6.83 Comm | 0.024807 | 0.024807 | 0.024807 | 0.0 | 3.02 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.06902 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 107 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709958 -389.00835 -389.00835 259.24634 295.34322 64.66871 417.7271 -389.00835 0 710000 -389.0115 -389.0115 -25.276444 -32.285947 -7.397518 -36.145866 -389.0115 0 710100 -389.01181 -389.01181 10.565193 12.830092 8.4835158 10.381972 -389.01181 0 710200 -389.01182 -389.01182 -0.12541101 0.90264938 -0.41215518 -0.86672722 -389.01182 0 710300 -389.01182 -389.01182 -0.13722605 -0.081864454 -0.33252007 0.0027063884 -389.01182 0 710400 -389.01182 -389.01182 -2.3837708e-05 0.001614657 0.0038253033 -0.0055114734 -389.01182 0 710500 -389.01182 -389.01182 0.00042090165 0.00049744096 0.00036106655 0.00040419744 -389.01182 0 710542 -389.01182 -389.01182 4.0469001e-05 4.030365e-05 4.4924862e-05 3.6178491e-05 -389.01182 0 Loop time of 0.685753 on 1 procs for 584 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 = -389.008347967 -389.01181923 -389.01181923 Force two-norm initial, final = 0.637581 8.57522e-08 Force max component initial, final = 0.506492 5.45097e-08 Final line search alpha, max atom move = 1 5.45097e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56242 | 0.56242 | 0.56242 | 0.0 | 82.01 Neigh | 0.044034 | 0.044034 | 0.044034 | 0.0 | 6.42 Comm | 0.020581 | 0.020581 | 0.020581 | 0.0 | 3.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.09 Other | | 0.05792 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 88 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 : 710542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710542 -389.02407 -389.02407 190.91376 232.86155 37.335807 302.54393 -389.02407 0 710600 -389.02564 -389.02564 11.670351 -33.815264 9.6747522 59.151564 -389.02564 0 710700 -389.02573 -389.02573 -0.60645026 -0.020866247 -1.1036605 -0.69482399 -389.02573 0 710800 -389.02573 -389.02573 -0.097943085 -0.24843819 0.15489486 -0.20028593 -389.02573 0 710900 -389.02573 -389.02573 0.60598762 0.49621273 0.94822264 0.37352748 -389.02573 0 711000 -389.02573 -389.02573 -0.036776969 -0.19400047 0.18950241 -0.10583284 -389.02573 0 711100 -389.02573 -389.02573 -0.036051747 0.0333571 -0.071653597 -0.069858743 -389.02573 0 711200 -389.02573 -389.02573 -0.012756574 -0.012481158 -0.015314816 -0.010473749 -389.02573 0 711300 -389.02573 -389.02573 3.8352376e-06 -7.1152147e-05 -3.8993308e-05 0.00012165117 -389.02573 0 711339 -389.02573 -389.02573 0.0003209144 0.00023534505 0.00038948528 0.00033791286 -389.02573 0 Loop time of 0.855897 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 = -389.024073621 -389.025728049 -389.025728049 Force two-norm initial, final = 0.473401 6.88419e-07 Force max component initial, final = 0.36702 4.72727e-07 Final line search alpha, max atom move = 1 4.72727e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72648 | 0.72648 | 0.72648 | 0.0 | 84.88 Neigh | 0.029647 | 0.029647 | 0.029647 | 0.0 | 3.46 Comm | 0.024498 | 0.024498 | 0.024498 | 0.0 | 2.86 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.10 Other | | 0.07426 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 711339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711339 -389.03617 -389.03617 118.88708 158.1861 12.878294 185.59685 -389.03617 0 711400 -389.03673 -389.03673 36.028751 29.397895 20.570868 58.117491 -389.03673 0 711500 -389.03676 -389.03676 0.021758818 0.029020033 0.052808155 -0.016551733 -389.03676 0 711600 -389.03676 -389.03676 0.0011044901 0.02324452 -0.024419554 0.0044885041 -389.03676 0 711700 -389.03676 -389.03676 -5.4220125e-06 2.9174658e-05 1.0410752e-05 -5.5851448e-05 -389.03676 0 711800 -389.03676 -389.03676 -1.0575067e-07 -1.1392576e-07 1.1814424e-07 -3.2147047e-07 -389.03676 0 711900 -389.03676 -389.03676 9.3823986e-10 7.2900503e-09 -4.0435405e-08 3.5960074e-08 -389.03676 0 712000 -389.03676 -389.03676 -4.6952815e-09 -5.1176603e-09 -1.7837446e-09 -7.1844397e-09 -389.03676 0 712033 -389.03676 -389.03676 -2.8504523e-09 -3.5608278e-09 -1.4406219e-09 -3.549907e-09 -389.03676 0 Loop time of 0.765383 on 1 procs for 694 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 = -389.03616958 -389.036757635 -389.036757635 Force two-norm initial, final = 0.300904 7.53258e-12 Force max component initial, final = 0.225228 4.32151e-12 Final line search alpha, max atom move = 1 4.32151e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6523 | 0.6523 | 0.6523 | 0.0 | 85.23 Neigh | 0.022732 | 0.022732 | 0.022732 | 0.0 | 2.97 Comm | 0.021767 | 0.021767 | 0.021767 | 0.0 | 2.84 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.03 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.10 Other | | 0.06764 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 712033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712033 -389.04198 -389.04198 48.115766 79.612647 -8.7349373 73.469588 -389.04198 0 712100 -389.04207 -389.04207 -0.73765183 -1.3272199 0.1179413 -1.0036769 -389.04207 0 712200 -389.04207 -389.04207 0.31159974 0.053928302 0.46868354 0.41218737 -389.04207 0 712300 -389.04207 -389.04207 0.021170201 0.055243053 0.028763706 -0.020496157 -389.04207 0 712376 -389.04207 -389.04207 0.00015479285 -0.00096511806 0.0019106039 -0.00048110732 -389.04207 0 Loop time of 0.377782 on 1 procs for 343 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041983059 -389.042074957 -389.042074957 Force two-norm initial, final = 0.133492 2.70312e-06 Force max component initial, final = 0.0966321 2.31939e-06 Final line search alpha, max atom move = 1 2.31939e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32165 | 0.32165 | 0.32165 | 0.0 | 85.14 Neigh | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.22 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 2.85 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.10 Other | | 0.03277 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19376 ave 19376 max 19376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19376 Ave neighs/atom = 167.034 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 : 712376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712376 -389.04042 -389.04042 -20.262158 0.91457011 -28.770648 -32.930395 -389.04042 0 712400 -389.04044 -389.04044 -0.7876036 -0.87323395 0.56757454 -2.0571514 -389.04044 0 712500 -389.04044 -389.04044 0.16310238 -0.17936593 0.47722007 0.19145299 -389.04044 0 712600 -389.04044 -389.04044 0.00043850095 -0.0027911854 0.0013640103 0.0027426779 -389.04044 0 712700 -389.04044 -389.04044 0.00049612704 0.00037053438 0.00056656153 0.00055128521 -389.04044 0 712800 -389.04044 -389.04044 5.8157203e-08 5.5834519e-08 7.366862e-08 4.4968471e-08 -389.04044 0 712825 -389.04044 -389.04044 5.2749035e-08 4.6458564e-09 -7.256657e-08 2.2616782e-07 -389.04044 0 Loop time of 0.441268 on 1 procs for 449 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 = -389.040421679 -389.040440492 -389.040440492 Force two-norm initial, final = 0.0539086 2.99292e-10 Force max component initial, final = 0.0399734 2.74539e-10 Final line search alpha, max atom move = 1 2.74539e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38851 | 0.38851 | 0.38851 | 0.0 | 88.04 Neigh | 0.0022058 | 0.0022058 | 0.0022058 | 0.0 | 0.50 Comm | 0.011876 | 0.011876 | 0.011876 | 0.0 | 2.69 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.09 Other | | 0.03817 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19377 ave 19377 max 19377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19377 Ave neighs/atom = 167.043 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 : 712825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712825 -389.0318 -389.0318 -88.045885 -77.539808 -48.941537 -137.65631 -389.0318 0 712900 -389.03212 -389.03212 -1.4491161 -3.125793 0.46436328 -1.6859186 -389.03212 0 713000 -389.03213 -389.03213 -0.055231887 0.44998864 -0.4952807 -0.12040361 -389.03213 0 713100 -389.03213 -389.03213 -0.062669007 0.21271822 0.14796586 -0.5486911 -389.03213 0 713200 -389.03213 -389.03213 0.53389053 0.46895736 0.52636712 0.6063471 -389.03213 0 713300 -389.03213 -389.03213 -2.8222947e-05 0.00017114744 0.02747374 -0.027729556 -389.03213 0 713400 -389.03213 -389.03213 -5.4081404e-06 -3.7372284e-06 8.8097183e-06 -2.1296911e-05 -389.03213 0 713500 -389.03213 -389.03213 -6.6640642e-06 -6.9185453e-06 -2.4737557e-06 -1.0599892e-05 -389.03213 0 713523 -389.03213 -389.03213 -5.5707587e-07 1.6922588e-07 -1.2553269e-08 -1.8279002e-06 -389.03213 0 Loop time of 0.784954 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 = -389.031801145 -389.032128661 -389.032128661 Force two-norm initial, final = 0.20445 2.26445e-09 Force max component initial, final = 0.167092 2.21874e-09 Final line search alpha, max atom move = 1 2.21874e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67281 | 0.67281 | 0.67281 | 0.0 | 85.71 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 2.54 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 2.85 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.0689 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 713523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713523 -389.01788 -389.01788 -156.03342 -154.59746 -70.386357 -243.11644 -389.01788 0 713600 -389.01896 -389.01896 -2.1018884 -3.0037273 -2.128102 -1.1738361 -389.01896 0 713700 -389.01897 -389.01897 -2.0776585 -2.7176581 -1.5278238 -1.9874934 -389.01897 0 713800 -389.01897 -389.01897 -0.68545676 0.13933387 -0.94789031 -1.2478138 -389.01897 0 713900 -389.01897 -389.01897 -0.074401035 0.36392308 -0.32070877 -0.26641742 -389.01897 0 714000 -389.01897 -389.01897 0.27964918 0.35410709 0.15132866 0.3335118 -389.01897 0 714100 -389.01897 -389.01897 -0.093563236 -0.086498878 -0.13509204 -0.059098784 -389.01897 0 714200 -389.01897 -389.01897 -0.0042803411 -0.045972749 -0.024702695 0.057834421 -389.01897 0 714300 -389.01897 -389.01897 -0.0014234241 -0.0014677938 -0.0017871498 -0.0010153286 -389.01897 0 714400 -389.01897 -389.01897 -7.6257508e-06 -7.6427471e-06 -7.2943067e-06 -7.9401986e-06 -389.01897 0 714491 -389.01897 -389.01897 -2.6468682e-08 -2.9078383e-08 -2.3500332e-08 -2.682733e-08 -389.01897 0 Loop time of 1.00869 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017875909 -389.018966813 -389.018966813 Force two-norm initial, final = 0.366435 5.90012e-11 Force max component initial, final = 0.295058 3.52833e-11 Final line search alpha, max atom move = 1 3.52833e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8749 | 0.8749 | 0.8749 | 0.0 | 86.74 Neigh | 0.017689 | 0.017689 | 0.017689 | 0.0 | 1.75 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 2.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.08715 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 714491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714491 -389.00204 -389.00204 -223.5166 -226.27599 -93.33935 -350.93446 -389.00204 0 714500 -389.00344 -389.00344 -116.76628 -215.38059 -131.35718 -3.5610815 -389.00344 0 714600 -389.00449 -389.00449 21.273938 22.36208 26.181207 15.278528 -389.00449 0 714700 -389.00452 -389.00452 2.1534968 1.5542724 2.1817429 2.7244752 -389.00452 0 714800 -389.00452 -389.00452 0.27579929 0.0095856298 0.49666163 0.32115062 -389.00452 0 714900 -389.00452 -389.00452 -0.0078706978 0.2233049 -0.040535689 -0.20638131 -389.00452 0 715000 -389.00452 -389.00452 -0.019945513 -0.016273965 -0.021490298 -0.022072275 -389.00452 0 715100 -389.00452 -389.00452 7.0584194e-06 -9.1805696e-06 -9.7087076e-05 0.0001274429 -389.00452 0 715126 -389.00452 -389.00452 -2.2475175e-06 6.7716567e-05 1.6798813e-05 -9.1257933e-05 -389.00452 0 Loop time of 0.708595 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002035877 -389.004523479 -389.004523479 Force two-norm initial, final = 0.528749 1.3968e-07 Force max component initial, final = 0.425789 1.10721e-07 Final line search alpha, max atom move = 1 1.10721e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5987 | 0.5987 | 0.5987 | 0.0 | 84.49 Neigh | 0.027108 | 0.027108 | 0.027108 | 0.0 | 3.83 Comm | 0.020577 | 0.020577 | 0.020577 | 0.0 | 2.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.06136 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 715126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715126 -388.98966 -388.98966 -290.4042 -289.022 -118.62035 -463.57024 -388.98966 0 715200 -388.99423 -388.99423 -5.4939737 -3.8142911 -7.7388068 -4.9288232 -388.99423 0 715300 -388.99446 -388.99446 2.6380564 4.2277628 -0.54317632 4.2295828 -388.99446 0 715400 -388.99446 -388.99446 -0.070305277 -0.087488728 -0.0072867435 -0.11614036 -388.99446 0 715500 -388.99446 -388.99446 0.1590228 0.17411542 0.15289721 0.15005577 -388.99446 0 715513 -388.99446 -388.99446 -0.00080859494 0.011565233 -0.010168181 -0.0038228371 -388.99446 0 Loop time of 0.462962 on 1 procs for 387 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989659843 -388.994462605 -388.994462605 Force two-norm initial, final = 0.69123 2.07987e-05 Force max component initial, final = 0.562198 1.40186e-05 Final line search alpha, max atom move = 1 1.40186e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36266 | 0.36266 | 0.36266 | 0.0 | 78.33 Neigh | 0.048611 | 0.048611 | 0.048611 | 0.0 | 10.50 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 3.16 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.10 Other | | 0.03656 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 100 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 : 715513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715513 -388.98846 -388.98846 -354.70153 -338.20025 -146.4127 -579.49165 -388.98846 0 715600 -388.99637 -388.99637 -8.9488386 -42.634325 23.699722 -7.9119128 -388.99637 0 715700 -388.99665 -388.99665 5.4825222 8.6984572 0.85494205 6.8941675 -388.99665 0 715800 -388.99665 -388.99665 0.78777931 0.4778913 1.9272405 -0.041793813 -388.99665 0 715900 -388.99666 -388.99666 -0.22187886 -0.052861186 -0.91330246 0.30052707 -388.99666 0 716000 -388.99666 -388.99666 0.096424388 0.061372748 0.17606471 0.051835709 -388.99666 0 716100 -388.99666 -388.99666 0.00049575078 -0.0006242139 0.0004292011 0.0016822651 -388.99666 0 716200 -388.99666 -388.99666 0.00068460194 0.0012953226 0.00054909763 0.00020938562 -388.99666 0 716300 -388.99666 -388.99666 -2.0501117e-08 -1.3986093e-07 -1.7489613e-07 2.5325371e-07 -388.99666 0 716379 -388.99666 -388.99666 2.8853452e-09 -6.5705812e-10 5.5297811e-09 3.7833125e-09 -388.99666 0 Loop time of 0.949026 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988456292 -388.99665616 -388.99665616 Force two-norm initial, final = 0.849902 2.943e-11 Force max component initial, final = 0.702328 6.69523e-12 Final line search alpha, max atom move = 1 6.69523e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80448 | 0.80448 | 0.80448 | 0.0 | 84.77 Neigh | 0.035555 | 0.035555 | 0.035555 | 0.0 | 3.75 Comm | 0.027226 | 0.027226 | 0.027226 | 0.0 | 2.87 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.10 Other | | 0.08065 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 67 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 : 716379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716379 -389.00783 -389.00783 -407.05999 -363.57933 -172.9401 -684.66055 -389.00783 0 716400 -389.01674 -389.01674 194.9351 170.57654 220.90448 193.32427 -389.01674 0 716500 -389.01958 -389.01958 -8.3109165 -4.9245333 -14.115014 -5.893202 -389.01958 0 716600 -389.01962 -389.01962 -7.6243862 -3.3329234 -8.5067308 -11.033504 -389.01962 0 716700 -389.01967 -389.01967 -5.9542489 -5.1125348 -3.7992744 -8.9509374 -389.01967 0 716800 -389.01978 -389.01978 7.3542109 2.7013199 9.4398624 9.9214504 -389.01978 0 716900 -389.01979 -389.01979 -0.26133205 -0.23374369 -0.26869545 -0.281557 -389.01979 0 717000 -389.01979 -389.01979 0.027596933 0.030947501 0.032371274 0.019472025 -389.01979 0 717100 -389.01979 -389.01979 -0.00045926381 -0.00045306583 -0.00044710175 -0.00047762384 -389.01979 0 717102 -389.01979 -389.01979 -9.1172527e-06 -0.00021747361 0.00017842015 1.1701699e-05 -389.01979 0 Loop time of 0.888454 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007829994 -389.019789048 -389.019789048 Force two-norm initial, final = 0.98417 6.45353e-07 Force max component initial, final = 0.829064 2.6308e-07 Final line search alpha, max atom move = 1 2.6308e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67691 | 0.67691 | 0.67691 | 0.0 | 76.19 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 12.76 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 3.24 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.06841 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 231 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717102 -389.05527 -389.05527 -434.43642 -354.26863 -192.04285 -756.99779 -389.05527 0 717200 -389.06902 -389.06902 27.76263 17.782108 71.166663 -5.6608804 -389.06902 0 717300 -389.06931 -389.06931 3.3271501 0.62345857 11.814719 -2.4567276 -389.06931 0 717400 -389.06946 -389.06946 18.242564 10.259465 25.575636 18.892593 -389.06946 0 717500 -389.06946 -389.06946 0.098787296 0.10887373 -0.00927523 0.19676339 -389.06946 0 717600 -389.06946 -389.06946 0.11798319 0.19647718 0.17306115 -0.015588769 -389.06946 0 717700 -389.06946 -389.06946 0.0034268654 -0.011786201 0.032322499 -0.010255702 -389.06946 0 717800 -389.06946 -389.06946 0.0049621529 0.0061431492 0.0053249397 0.0034183697 -389.06946 0 717900 -389.06946 -389.06946 -2.1511636e-07 4.4642424e-06 -1.2095269e-05 6.9856779e-06 -389.06946 0 718000 -389.06946 -389.06946 8.5722413e-09 4.8966003e-09 2.3818796e-08 -2.9986724e-09 -389.06946 0 718048 -389.06946 -389.06946 -4.9108614e-10 7.1967968e-10 6.7147022e-10 -2.8644083e-09 -389.06946 0 Loop time of 1.12962 on 1 procs for 946 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055268276 -389.069458799 -389.069458799 Force two-norm initial, final = 1.06417 5.02683e-12 Force max component initial, final = 0.91568 3.46515e-12 Final line search alpha, max atom move = 1 3.46515e-12 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8907 | 0.8907 | 0.8907 | 0.0 | 78.85 Neigh | 0.11162 | 0.11162 | 0.11162 | 0.0 | 9.88 Comm | 0.035232 | 0.035232 | 0.035232 | 0.0 | 3.12 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.09088 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 221 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718048 -389.13056 -389.13056 -427.23465 -309.68173 -196.96083 -775.0614 -389.13056 0 718100 -389.14333 -389.14333 -21.675765 -35.614093 -21.594112 -7.8190888 -389.14333 0 718200 -389.14403 -389.14403 3.2591464 -10.228506 11.931419 8.0745263 -389.14403 0 718300 -389.14406 -389.14406 1.0718482 1.4625314 2.9182135 -1.1652002 -389.14406 0 718400 -389.14406 -389.14406 -0.068390782 0.70996878 -0.080169145 -0.83497198 -389.14406 0 718500 -389.14406 -389.14406 0.45901314 0.40181496 0.60092562 0.37429884 -389.14406 0 718600 -389.14406 -389.14406 0.22751445 0.17963216 0.11685363 0.38605756 -389.14406 0 718700 -389.14406 -389.14406 0.16645973 0.15604614 0.23126624 0.11206683 -389.14406 0 718800 -389.14406 -389.14406 0.00060780275 0.018291067 0.00025611902 -0.016723778 -389.14406 0 718879 -389.14406 -389.14406 0.0048313513 0.0042134686 0.005063556 0.0052170293 -389.14406 0 Loop time of 0.992238 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 = -389.130555794 -389.144062534 -389.144062534 Force two-norm initial, final = 1.06561 1.02128e-05 Force max component initial, final = 0.936473 6.30445e-06 Final line search alpha, max atom move = 1 6.30445e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80583 | 0.80583 | 0.80583 | 0.0 | 81.21 Neigh | 0.073403 | 0.073403 | 0.073403 | 0.0 | 7.40 Comm | 0.029816 | 0.029816 | 0.029816 | 0.0 | 3.00 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.10 Other | | 0.08205 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 142 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 : 718879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718879 -389.22427 -389.22427 -388.78702 -244.73677 -185.55489 -736.06939 -389.22427 0 718900 -389.23266 -389.23266 -130.1588 -255.18637 -103.72685 -31.56319 -389.23266 0 719000 -389.23485 -389.23485 8.0138059 7.6083382 15.458497 0.97458243 -389.23485 0 719100 -389.23495 -389.23495 -0.6871394 -0.48232003 -3.0342091 1.455111 -389.23495 0 719200 -389.23496 -389.23496 0.79492061 0.66244579 0.91284085 0.80947519 -389.23496 0 719300 -389.23496 -389.23496 0.013209122 0.048570857 -0.022636575 0.013693084 -389.23496 0 719400 -389.23496 -389.23496 0.0084908414 0.0080645339 0.0024856408 0.014922349 -389.23496 0 719500 -389.23496 -389.23496 0.0062513129 0.007523305 0.0049618121 0.0062688216 -389.23496 0 719531 -389.23496 -389.23496 -8.9572863e-05 0.0011631046 -0.0017853282 0.00035350504 -389.23496 0 Loop time of 0.785388 on 1 procs for 652 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 = -389.224265392 -389.234957559 -389.234957559 Force two-norm initial, final = 0.9919 3.3681e-06 Force max component initial, final = 0.888447 2.15312e-06 Final line search alpha, max atom move = 1 2.15312e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63945 | 0.63945 | 0.63945 | 0.0 | 81.42 Neigh | 0.056037 | 0.056037 | 0.056037 | 0.0 | 7.13 Comm | 0.023591 | 0.023591 | 0.023591 | 0.0 | 3.00 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.09 Other | | 0.06546 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719531 -389.32302 -389.32302 -332.53003 -180.49245 -161.47294 -655.62471 -389.32302 0 719600 -389.33014 -389.33014 -7.8234301 -6.977568 -15.690573 -0.8021491 -389.33014 0 719700 -389.3304 -389.3304 2.9569333 1.9329226 4.8031667 2.1347106 -389.3304 0 719800 -389.33041 -389.33041 1.2146803 1.5343343 1.2259547 0.88375197 -389.33041 0 719900 -389.33041 -389.33041 1.4406567 0.70555281 -0.27958308 3.8960003 -389.33041 0 720000 -389.33041 -389.33041 -0.22119799 -0.48203442 0.33260222 -0.51416178 -389.33041 0 720100 -389.33041 -389.33041 -0.049978111 -0.029216847 -0.17247775 0.051760262 -389.33041 0 720200 -389.33041 -389.33041 -0.10972295 -0.35439243 0.029032633 -0.0038090652 -389.33041 0 720300 -389.33041 -389.33041 -0.0012378449 -0.0097137958 -1.1607704e-05 0.0060118689 -389.33041 0 720400 -389.33041 -389.33041 0.00011499469 0.00049498476 -0.00045357004 0.00030356936 -389.33041 0 720500 -389.33041 -389.33041 2.01799e-05 2.566292e-05 1.8923006e-05 1.5953773e-05 -389.33041 0 720532 -389.33041 -389.33041 -1.1835735e-05 -1.2982468e-06 -1.5433836e-05 -1.8775122e-05 -389.33041 0 Loop time of 1.14337 on 1 procs for 1001 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 = -389.323015206 -389.330408645 -389.330408645 Force two-norm initial, final = 0.869122 2.9922e-08 Force max component initial, final = 0.790689 2.26479e-08 Final line search alpha, max atom move = 1 2.26479e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94873 | 0.94873 | 0.94873 | 0.0 | 82.98 Neigh | 0.064647 | 0.064647 | 0.064647 | 0.0 | 5.65 Comm | 0.033567 | 0.033567 | 0.033567 | 0.0 | 2.94 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.09 Other | | 0.09514 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 129 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720532 -389.41478 -389.41478 -271.86608 -132.36953 -130.19793 -553.03078 -389.41478 0 720600 -389.41915 -389.41915 5.7128204 -15.079929 23.119122 9.0992678 -389.41915 0 720700 -389.41938 -389.41938 -3.8525979 1.1164245 -6.2324176 -6.4418004 -389.41938 0 720800 -389.41938 -389.41938 -1.2029119 -0.19607515 -1.137325 -2.2753356 -389.41938 0 720900 -389.41938 -389.41938 -0.092409827 0.33994738 -0.26167835 -0.35549851 -389.41938 0 721000 -389.41938 -389.41938 0.00076606847 0.0014846932 -0.0091658645 0.0099793767 -389.41938 0 721100 -389.41938 -389.41938 0.00025794649 0.00024426619 0.00019877124 0.00033080203 -389.41938 0 721200 -389.41938 -389.41938 -1.6591306e-06 -1.1190607e-06 -5.8838517e-06 2.0255207e-06 -389.41938 0 721300 -389.41938 -389.41938 -1.4897744e-07 -1.1568218e-07 -1.7977388e-07 -1.5147625e-07 -389.41938 0 721360 -389.41938 -389.41938 -8.6263734e-09 -4.3558044e-09 -2.0123862e-08 -1.3994537e-09 -389.41938 0 Loop time of 0.92591 on 1 procs for 828 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 = -389.414782705 -389.419381756 -389.419381756 Force two-norm initial, final = 0.724413 2.59478e-11 Force max component initial, final = 0.666537 2.42425e-11 Final line search alpha, max atom move = 1 2.42425e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78601 | 0.78601 | 0.78601 | 0.0 | 84.89 Neigh | 0.032504 | 0.032504 | 0.032504 | 0.0 | 3.51 Comm | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.83 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.09 Other | | 0.08011 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 721360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721360 -389.49095 -389.49095 -214.63722 -106.17383 -96.284644 -441.45318 -389.49095 0 721400 -389.4933 -389.4933 5.2336085 3.954875 -4.7878581 16.533809 -389.4933 0 721500 -389.49351 -389.49351 0.09220686 -0.13694865 0.24378693 0.1697823 -389.49351 0 721600 -389.49351 -389.49351 -1.3774218 -0.91239798 -1.6603459 -1.5595215 -389.49351 0 721700 -389.49351 -389.49351 -0.98792778 -1.0112903 -1.3291547 -0.62333837 -389.49351 0 721800 -389.49351 -389.49351 -0.018202301 0.13717397 -0.043666329 -0.14811454 -389.49351 0 721900 -389.49351 -389.49351 -0.01079922 -0.0084301715 -0.014282117 -0.0096853712 -389.49351 0 722000 -389.49351 -389.49351 6.9159555e-05 4.7913306e-05 8.0464319e-05 7.9101042e-05 -389.49351 0 722100 -389.49351 -389.49351 -2.5764417e-07 -2.9931513e-07 -1.071107e-06 5.974896e-07 -389.49351 0 722176 -389.49351 -389.49351 1.8020214e-09 7.5989694e-10 1.7621172e-09 2.8840501e-09 -389.49351 0 Loop time of 0.89588 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 = -389.490947129 -389.493509161 -389.493509161 Force two-norm initial, final = 0.574715 6.56937e-12 Force max component initial, final = 0.531811 3.47498e-12 Final line search alpha, max atom move = 1 3.47498e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75183 | 0.75183 | 0.75183 | 0.0 | 83.92 Neigh | 0.042135 | 0.042135 | 0.042135 | 0.0 | 4.70 Comm | 0.026158 | 0.026158 | 0.026158 | 0.0 | 2.92 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.10 Other | | 0.07472 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 722176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722176 -389.5463 -389.5463 -159.35203 -92.44545 -62.457698 -323.15295 -389.5463 0 722200 -389.5473 -389.5473 -6.4817196 -4.7033051 -4.0009118 -10.740942 -389.5473 0 722300 -389.54749 -389.54749 0.88169589 2.0034643 0.3937942 0.24782923 -389.54749 0 722400 -389.5475 -389.5475 0.60456134 0.55312393 0.021954782 1.2386053 -389.5475 0 722500 -389.5475 -389.5475 1.2229152 0.55959572 1.8226995 1.2864504 -389.5475 0 722600 -389.5475 -389.5475 -0.0074355376 -0.025919865 0.0030330531 0.00058019942 -389.5475 0 722700 -389.5475 -389.5475 0.0012277827 0.0022213386 0.00073027161 0.00073173797 -389.5475 0 722800 -389.5475 -389.5475 5.2903052e-06 5.5647589e-06 3.8392197e-06 6.4669369e-06 -389.5475 0 722900 -389.5475 -389.5475 -8.7664502e-09 -1.5690814e-08 -4.1360002e-08 3.0751465e-08 -389.5475 0 722992 -389.5475 -389.5475 1.5920631e-09 1.7532076e-09 6.686623e-10 2.3543194e-09 -389.5475 0 Loop time of 0.941366 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546297117 -389.547498307 -389.547498307 Force two-norm initial, final = 0.421626 6.71555e-12 Force max component initial, final = 0.389166 2.83561e-12 Final line search alpha, max atom move = 1 2.83561e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7901 | 0.7901 | 0.7901 | 0.0 | 83.93 Neigh | 0.041928 | 0.041928 | 0.041928 | 0.0 | 4.45 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 2.88 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.08113 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 722992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722992 -389.57847 -389.57847 -100.77544 -72.654147 -30.172877 -199.49931 -389.57847 0 723000 -389.5787 -389.5787 10.455619 -2.5796869 -5.5207385 39.467284 -389.5787 0 723100 -389.57887 -389.57887 1.1396735 1.0710357 1.2923951 1.0555897 -389.57887 0 723200 -389.57887 -389.57887 0.010011411 0.38575306 0.29981741 -0.65553624 -389.57887 0 723300 -389.57887 -389.57887 -0.00037579183 -0.00078768001 -0.00060909922 0.00026940374 -389.57887 0 723400 -389.57887 -389.57887 7.9514848e-08 6.8379969e-08 -7.3784844e-08 2.4394942e-07 -389.57887 0 723465 -389.57887 -389.57887 7.2866902e-08 7.5419741e-08 8.3356842e-08 5.9824124e-08 -389.57887 0 Loop time of 0.526521 on 1 procs for 473 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.578472685 -389.578867673 -389.578867673 Force two-norm initial, final = 0.263086 1.6452e-10 Force max component initial, final = 0.240197 1.00342e-10 Final line search alpha, max atom move = 1 1.00342e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44189 | 0.44189 | 0.44189 | 0.0 | 83.93 Neigh | 0.025027 | 0.025027 | 0.025027 | 0.0 | 4.75 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 2.84 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.04405 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 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 : 723465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723465 -389.58762 -389.58762 -39.509735 -41.000903 -1.1350669 -76.393235 -389.58762 0 723500 -389.58765 -389.58765 -9.0458415 -8.5849897 -8.4477043 -10.104831 -389.58765 0 723600 -389.58766 -389.58766 -0.67545479 -0.75484058 -0.34751837 -0.92400541 -389.58766 0 723700 -389.58766 -389.58766 -0.57884644 -0.89344505 -0.46533973 -0.37775455 -389.58766 0 723800 -389.58766 -389.58766 -0.069052444 -0.067805705 -0.011053962 -0.12829767 -389.58766 0 723900 -389.58766 -389.58766 -0.0065954718 -0.0054659052 -0.0068143505 -0.0075061597 -389.58766 0 724000 -389.58766 -389.58766 1.5897832e-06 -4.0914423e-07 2.2281124e-06 2.9503814e-06 -389.58766 0 724003 -389.58766 -389.58766 1.4826499e-06 1.4966545e-06 -2.0561423e-06 5.0074375e-06 -389.58766 0 Loop time of 0.584421 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587616755 -389.587659445 -389.587659445 Force two-norm initial, final = 0.10527 1.46905e-08 Force max component initial, final = 0.0919645 6.02826e-09 Final line search alpha, max atom move = 1 6.02826e-09 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50526 | 0.50526 | 0.50526 | 0.0 | 86.46 Neigh | 0.011216 | 0.011216 | 0.011216 | 0.0 | 1.92 Comm | 0.016187 | 0.016187 | 0.016187 | 0.0 | 2.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.10 Other | | 0.05104 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 724003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724003 -389.5761 -389.5761 19.045833 -4.3498133 22.50335 38.983962 -389.5761 0 724100 -389.57613 -389.57613 -0.32188696 -0.55943648 -0.75938195 0.35315754 -389.57613 0 724200 -389.57613 -389.57613 -0.16493971 -0.24076674 0.00046826649 -0.25452067 -389.57613 0 724300 -389.57613 -389.57613 -0.086835989 0.039179315 -0.11877529 -0.18091199 -389.57613 0 724400 -389.57613 -389.57613 0.067409353 0.045865106 0.06165828 0.094704673 -389.57613 0 724500 -389.57613 -389.57613 -0.00045793949 -0.00084843844 -0.00023764224 -0.00028773779 -389.57613 0 724582 -389.57613 -389.57613 5.0779616e-06 5.1089997e-06 4.7301355e-06 5.3947495e-06 -389.57613 0 Loop time of 0.641182 on 1 procs for 579 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 = -389.576095568 -389.576130532 -389.576130532 Force two-norm initial, final = 0.0578394 1.08565e-08 Force max component initial, final = 0.0469276 6.49392e-09 Final line search alpha, max atom move = 1 6.49392e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56064 | 0.56064 | 0.56064 | 0.0 | 87.44 Neigh | 0.0055704 | 0.0055704 | 0.0055704 | 0.0 | 0.87 Comm | 0.017401 | 0.017401 | 0.017401 | 0.0 | 2.71 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.05683 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 724582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724582 -389.54803 -389.54803 70.88119 31.930377 39.111782 141.60141 -389.54803 0 724600 -389.54824 -389.54824 -49.536562 -44.148235 -35.013492 -69.44796 -389.54824 0 724700 -389.54828 -389.54828 -0.49062423 -0.61654326 -0.59325518 -0.26207425 -389.54828 0 724800 -389.54828 -389.54828 -0.28939146 0.19925091 -0.71253673 -0.35488855 -389.54828 0 724900 -389.54828 -389.54828 -0.27991191 -0.25977497 -0.66949016 0.089529421 -389.54828 0 725000 -389.54828 -389.54828 -0.0031342589 -0.012585811 0.00013422427 0.0030488103 -389.54828 0 725100 -389.54828 -389.54828 0.00093418187 0.002553029 -0.0016392273 0.0018887439 -389.54828 0 725200 -389.54828 -389.54828 -3.0922186e-06 -1.0956501e-05 1.0624429e-05 -8.9445834e-06 -389.54828 0 725300 -389.54828 -389.54828 3.8719215e-09 -8.9394202e-08 1.289141e-07 -2.7904136e-08 -389.54828 0 725379 -389.54828 -389.54828 -2.081973e-09 -1.8302942e-09 -1.9196579e-09 -2.4959668e-09 -389.54828 0 Loop time of 0.853167 on 1 procs for 797 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 = -389.548027403 -389.548282716 -389.548282716 Force two-norm initial, final = 0.186578 5.53883e-12 Force max component initial, final = 0.17046 3.00449e-12 Final line search alpha, max atom move = 1 3.00449e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73843 | 0.73843 | 0.73843 | 0.0 | 86.55 Neigh | 0.016772 | 0.016772 | 0.016772 | 0.0 | 1.97 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 2.77 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.10 Other | | 0.07335 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 725379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725379 -389.50865 -389.50865 112.89936 63.690802 47.662101 227.34517 -389.50865 0 725400 -389.50916 -389.50916 -20.035596 -30.53557 -20.713234 -8.857986 -389.50916 0 725500 -389.50923 -389.50923 -2.5447231 -1.8153467 -3.1530119 -2.6658109 -389.50923 0 725600 -389.50923 -389.50923 -1.5172066 -1.4086042 -2.0014725 -1.1415433 -389.50923 0 725700 -389.50923 -389.50923 -1.7221351 -0.91090833 -2.2432491 -2.012248 -389.50923 0 725800 -389.50924 -389.50924 0.56563619 0.38283659 0.30218112 1.0118909 -389.50924 0 725900 -389.50924 -389.50924 0.0079343611 0.0082944811 0.0090874639 0.0064211383 -389.50924 0 726000 -389.50924 -389.50924 0.0018714967 0.0017185428 0.0019170117 0.0019789356 -389.50924 0 726100 -389.50924 -389.50924 -1.1228657e-05 2.3793554e-06 -8.0507109e-07 -3.5260255e-05 -389.50924 0 726200 -389.50924 -389.50924 1.7942942e-08 1.6854174e-08 1.9610572e-08 1.7364079e-08 -389.50924 0 726262 -389.50924 -389.50924 4.9164025e-10 1.5354835e-09 1.0540596e-09 -1.1146224e-09 -389.50924 0 Loop time of 0.939167 on 1 procs for 883 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 = -389.508647323 -389.509237788 -389.509237788 Force two-norm initial, final = 0.297053 5.50846e-12 Force max component initial, final = 0.273705 1.84891e-12 Final line search alpha, max atom move = 1 1.84891e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80925 | 0.80925 | 0.80925 | 0.0 | 86.17 Neigh | 0.022618 | 0.022618 | 0.022618 | 0.0 | 2.41 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 2.78 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.07998 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 44 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 : 726262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726262 -389.4636 -389.4636 143.33087 88.177548 49.33952 292.47555 -389.4636 0 726300 -389.46446 -389.46446 -18.727163 -6.6976495 -26.936913 -22.546927 -389.46446 0 726400 -389.46452 -389.46452 -2.9205793 -4.1694697 -3.1505524 -1.4417158 -389.46452 0 726500 -389.46452 -389.46452 -3.098381 -2.6515916 -4.9497469 -1.6938044 -389.46452 0 726600 -389.46453 -389.46453 -1.6743558 -0.59694628 -2.4872367 -1.9388845 -389.46453 0 726700 -389.46453 -389.46453 0.032261996 0.1688032 -0.042729182 -0.02928803 -389.46453 0 726800 -389.46453 -389.46453 0.0032446253 -0.086791069 0.033695258 0.062829687 -389.46453 0 726900 -389.46453 -389.46453 0.00045674737 -0.0065989299 -0.00027244172 0.0082416137 -389.46453 0 727000 -389.46453 -389.46453 0.00089737536 0.00083309628 0.00095868451 0.00090034529 -389.46453 0 727100 -389.46453 -389.46453 8.9244936e-08 8.2541465e-08 1.0826919e-07 7.6924155e-08 -389.46453 0 727200 -389.46453 -389.46453 3.0986813e-08 3.0402568e-08 2.817956e-08 3.4378311e-08 -389.46453 0 727255 -389.46453 -389.46453 -1.1289661e-08 8.389852e-09 1.0368002e-10 -4.2362514e-08 -389.46453 0 Loop time of 1.07268 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463602439 -389.464531799 -389.464531799 Force two-norm initial, final = 0.380289 5.29147e-11 Force max component initial, final = 0.352174 5.10036e-11 Final line search alpha, max atom move = 1 5.10036e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91704 | 0.91704 | 0.91704 | 0.0 | 85.49 Neigh | 0.032939 | 0.032939 | 0.032939 | 0.0 | 3.07 Comm | 0.030115 | 0.030115 | 0.030115 | 0.0 | 2.81 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0010915 | 0.0010915 | 0.0010915 | 0.0 | 0.10 Other | | 0.09126 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 727255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727255 -389.41827 -389.41827 161.96851 104.01635 46.992489 334.89669 -389.41827 0 727300 -389.41936 -389.41936 -28.924415 -22.795462 -21.213057 -42.764726 -389.41936 0 727400 -389.41944 -389.41944 2.583287 2.3492118 3.2368782 2.163771 -389.41944 0 727500 -389.41945 -389.41945 0.14698911 0.13539986 0.022209684 0.28335778 -389.41945 0 727600 -389.41945 -389.41945 -0.045317484 -0.048685562 -0.034386158 -0.052880732 -389.41945 0 727700 -389.41945 -389.41945 7.0838421e-08 -6.5671993e-07 4.3405848e-06 -3.4713496e-06 -389.41945 0 727738 -389.41945 -389.41945 -4.8955495e-07 -4.8152103e-07 -5.0129753e-07 -4.8584631e-07 -389.41945 0 Loop time of 0.562024 on 1 procs for 483 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 = -389.418272936 -389.419446951 -389.419446951 Force two-norm initial, final = 0.433607 1.29052e-09 Force max component initial, final = 0.403342 6.04012e-10 Final line search alpha, max atom move = 1 6.04012e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4616 | 0.4616 | 0.4616 | 0.0 | 82.13 Neigh | 0.03535 | 0.03535 | 0.03535 | 0.0 | 6.29 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 2.98 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.10 Other | | 0.04764 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 727738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727738 -389.37722 -389.37722 168.72682 109.51562 42.670109 353.99473 -389.37722 0 727800 -389.37842 -389.37842 -3.5609233 -21.177804 18.742245 -8.2472113 -389.37842 0 727900 -389.37847 -389.37847 -5.8077933 -5.5275351 -8.4803253 -3.4155194 -389.37847 0 728000 -389.37847 -389.37847 0.47088506 0.60374864 -0.17497691 0.98388347 -389.37847 0 728100 -389.37847 -389.37847 -0.54014152 -0.22442417 -0.87552981 -0.52047058 -389.37847 0 728200 -389.37847 -389.37847 -0.00084013484 -0.0027776952 -0.00063961663 0.00089690729 -389.37847 0 728300 -389.37847 -389.37847 3.7509933e-06 2.9328481e-06 4.1045539e-06 4.215578e-06 -389.37847 0 728400 -389.37847 -389.37847 -1.4185087e-07 -2.109118e-07 -1.0926189e-07 -1.0537892e-07 -389.37847 0 728463 -389.37847 -389.37847 7.9399589e-09 6.479465e-09 6.1583234e-09 1.1182088e-08 -389.37847 0 Loop time of 0.841312 on 1 procs for 725 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 = -389.377216374 -389.378469075 -389.378469075 Force two-norm initial, final = 0.455901 1.91556e-11 Force max component initial, final = 0.426452 1.34689e-11 Final line search alpha, max atom move = 1 1.34689e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70854 | 0.70854 | 0.70854 | 0.0 | 84.22 Neigh | 0.034544 | 0.034544 | 0.034544 | 0.0 | 4.11 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.86 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.09 Other | | 0.07321 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 728463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728463 -389.34373 -389.34373 162.07746 101.42258 37.08744 347.72237 -389.34373 0 728500 -389.34473 -389.34473 6.4422079 6.8520276 6.1179524 6.3566439 -389.34473 0 728600 -389.34485 -389.34485 -1.4729486 -5.8939069 0.56202119 0.91303999 -389.34485 0 728700 -389.34485 -389.34485 -1.4231417 -0.54857969 -2.2138407 -1.5070046 -389.34485 0 728800 -389.34485 -389.34485 -0.27307989 0.093384561 0.11834134 -1.0309656 -389.34485 0 728900 -389.34485 -389.34485 -0.0076536279 -0.0230266 -0.00061851359 0.00068422977 -389.34485 0 729000 -389.34485 -389.34485 7.0007759e-05 -0.00037059183 0.0016175947 -0.0010369796 -389.34485 0 729100 -389.34485 -389.34485 6.2685117e-05 0.0010939621 -0.0021964565 0.0012905498 -389.34485 0 729162 -389.34485 -389.34485 -3.3933785e-05 -0.00016477818 -6.8839947e-05 0.00013181677 -389.34485 0 Loop time of 0.776856 on 1 procs for 699 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343726498 -389.344853491 -389.344853491 Force two-norm initial, final = 0.44386 2.73037e-07 Force max component initial, final = 0.419012 1.98604e-07 Final line search alpha, max atom move = 1 1.98604e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65689 | 0.65689 | 0.65689 | 0.0 | 84.56 Neigh | 0.030883 | 0.030883 | 0.030883 | 0.0 | 3.98 Comm | 0.021971 | 0.021971 | 0.021971 | 0.0 | 2.83 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.09 Other | | 0.06626 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 729162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729162 -389.3196 -389.3196 142.52 78.576866 31.358084 317.62505 -389.3196 0 729200 -389.32033 -389.32033 16.940401 14.372363 19.03367 17.41517 -389.32033 0 729300 -389.32044 -389.32044 0.58834616 -0.52943782 2.5525201 -0.25804377 -389.32044 0 729400 -389.32044 -389.32044 0.695482 0.33867474 0.6837033 1.064068 -389.32044 0 729500 -389.32044 -389.32044 -0.01491831 -0.013034774 -0.014596819 -0.017123336 -389.32044 0 729600 -389.32044 -389.32044 -2.9576625e-06 -2.4034961e-06 -3.1321849e-06 -3.3373065e-06 -389.32044 0 729700 -389.32044 -389.32044 3.5930364e-10 2.6302431e-09 -4.5623375e-10 -1.0960984e-09 -389.32044 0 729705 -389.32044 -389.32044 -6.0669095e-10 -1.7154519e-09 -1.5136867e-09 1.4090657e-09 -389.32044 0 Loop time of 0.609537 on 1 procs for 543 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 = -389.319596394 -389.320438079 -389.320438079 Force two-norm initial, final = 0.399601 6.77748e-12 Force max component initial, final = 0.38285 2.06816e-12 Final line search alpha, max atom move = 1 2.06816e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50784 | 0.50784 | 0.50784 | 0.0 | 83.32 Neigh | 0.032059 | 0.032059 | 0.032059 | 0.0 | 5.26 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.91 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.09 Other | | 0.05122 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 64 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 : 729705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729705 -389.30537 -389.30537 115.56409 46.946479 28.456856 271.28894 -389.30537 0 729800 -389.30589 -389.30589 2.7308907 2.671995 6.6871729 -1.1664956 -389.30589 0 729900 -389.30589 -389.30589 0.33633626 0.42327941 0.68561408 -0.099884711 -389.30589 0 730000 -389.30589 -389.30589 0.13650636 0.22204682 0.14268068 0.044791571 -389.30589 0 730100 -389.30589 -389.30589 -0.086258185 -0.085292973 -0.069163541 -0.10431804 -389.30589 0 730200 -389.30589 -389.30589 0.00029497507 0.00030503243 0.00061698827 -3.7095506e-05 -389.30589 0 730253 -389.30589 -389.30589 -0.00052205521 4.4720267e-05 -0.0004751696 -0.0011357163 -389.30589 0 Loop time of 0.608927 on 1 procs for 548 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 = -389.305373922 -389.305893299 -389.305893299 Force two-norm initial, final = 0.335582 1.62979e-06 Force max component initial, final = 0.32708 1.36909e-06 Final line search alpha, max atom move = 1 1.36909e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5111 | 0.5111 | 0.5111 | 0.0 | 83.93 Neigh | 0.02759 | 0.02759 | 0.02759 | 0.0 | 4.53 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 2.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.10 Other | | 0.05184 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 730253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730253 -389.30084 -389.30084 84.252949 10.591805 28.160258 214.00679 -389.30084 0 730300 -389.30108 -389.30108 26.247157 34.950702 24.448374 19.342394 -389.30108 0 730400 -389.3011 -389.3011 0.51103028 0.14273904 0.86725981 0.52309199 -389.3011 0 730500 -389.3011 -389.3011 1.0825092 1.3352118 0.15072561 1.76159 -389.3011 0 730600 -389.3011 -389.3011 0.51165793 1.3019863 0.24352454 -0.010537076 -389.3011 0 730700 -389.3011 -389.3011 -0.034854679 -0.039278335 -0.032158211 -0.033127491 -389.3011 0 730800 -389.3011 -389.3011 -0.001475551 0.0017459182 -0.00048674575 -0.0056858256 -389.3011 0 730900 -389.3011 -389.3011 -0.0010568384 -0.001662758 -0.00081051247 -0.00069724479 -389.3011 0 730903 -389.3011 -389.3011 0.0004020584 0.00047434379 0.0007724783 -4.0646893e-05 -389.3011 0 Loop time of 0.71737 on 1 procs for 650 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 = -389.300838443 -389.301102506 -389.301102506 Force two-norm initial, final = 0.261738 3.91203e-06 Force max component initial, final = 0.25807 1.08516e-06 Final line search alpha, max atom move = 1 1.08516e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60631 | 0.60631 | 0.60631 | 0.0 | 84.52 Neigh | 0.028278 | 0.028278 | 0.028278 | 0.0 | 3.94 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 2.84 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.11 Other | | 0.06147 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 730903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730903 -389.30527 -389.30527 51.15463 -26.625268 28.907834 151.18132 -389.30527 0 731000 -389.30541 -389.30541 0.33067298 0.62031442 0.919463 -0.54775847 -389.30541 0 731100 -389.30541 -389.30541 0.37175348 0.34637683 0.37733632 0.39154731 -389.30541 0 731200 -389.30541 -389.30541 -0.001895764 -0.012948493 0.008685298 -0.001424097 -389.30541 0 731300 -389.30541 -389.30541 2.0956745e-05 -3.2835819e-05 2.2017697e-05 7.3688358e-05 -389.30541 0 731400 -389.30541 -389.30541 -3.7341123e-08 -2.4456033e-06 -1.8046743e-06 4.1382542e-06 -389.30541 0 731476 -389.30541 -389.30541 -8.5147362e-09 -8.4407412e-09 -1.1485742e-08 -5.617725e-09 -389.30541 0 Loop time of 0.631961 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305272867 -389.305408553 -389.305408553 Force two-norm initial, final = 0.190536 2.78473e-11 Force max component initial, final = 0.182335 1.38539e-11 Final line search alpha, max atom move = 1 1.38539e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53982 | 0.53982 | 0.53982 | 0.0 | 85.42 Neigh | 0.017703 | 0.017703 | 0.017703 | 0.0 | 2.80 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 2.85 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.09 Other | | 0.05573 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 731476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731476 -389.31756 -389.31756 19.952667 -59.080183 30.270934 88.667251 -389.31756 0 731500 -389.31769 -389.31769 0.58799965 8.3889853 -0.45341136 -6.171575 -389.31769 0 731600 -389.31769 -389.31769 -0.042365456 -0.14499064 0.67236456 -0.65447029 -389.31769 0 731682 -389.31769 -389.31769 0.0020172657 0.0014271524 0.0015372459 0.0030873989 -389.31769 0 Loop time of 0.257244 on 1 procs for 206 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3175627 -389.317694276 -389.317694276 Force two-norm initial, final = 0.139638 9.86966e-06 Force max component initial, final = 0.106947 3.72358e-06 Final line search alpha, max atom move = 1 3.72358e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21499 | 0.21499 | 0.21499 | 0.0 | 83.58 Neigh | 0.011283 | 0.011283 | 0.011283 | 0.0 | 4.39 Comm | 0.0076711 | 0.0076711 | 0.0076711 | 0.0 | 2.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.10 Other | | 0.02301 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 731682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731682 -389.33609 -389.33609 -6.5640689 -82.841668 31.701088 31.448373 -389.33609 0 731700 -389.33629 -389.33629 9.5996772 15.982049 6.5685972 6.2483857 -389.33629 0 731800 -389.33629 -389.33629 0.00083809136 0.028140524 -0.011803804 -0.013822446 -389.33629 0 731864 -389.33629 -389.33629 -0.0029433116 -0.0025663688 -0.0033870502 -0.0028765159 -389.33629 0 Loop time of 0.1999 on 1 procs for 182 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 = -389.336089725 -389.336286228 -389.336286228 Force two-norm initial, final = 0.12445 6.20551e-06 Force max component initial, final = 0.0999227 4.085e-06 Final line search alpha, max atom move = 1 4.085e-06 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1679 | 0.1679 | 0.1679 | 0.0 | 83.99 Neigh | 0.0080888 | 0.0080888 | 0.0080888 | 0.0 | 4.05 Comm | 0.0060205 | 0.0060205 | 0.0060205 | 0.0 | 3.01 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.09 Other | | 0.01767 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 731864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731864 -389.35857 -389.35857 -27.263507 -96.956235 32.238631 -17.072918 -389.35857 0 731900 -389.35883 -389.35883 -0.7155137 -0.61174451 -3.8403314 2.3055348 -389.35883 0 732000 -389.35883 -389.35883 -0.25852783 -0.13776482 -0.14724942 -0.49056926 -389.35883 0 732100 -389.35883 -389.35883 -0.15457038 -0.098525132 -0.42498555 0.059799555 -389.35883 0 732200 -389.35883 -389.35883 -0.28715133 -0.57996107 -0.10031244 -0.18118047 -389.35883 0 732300 -389.35883 -389.35883 -0.0022984073 -0.00065352274 -0.0037825965 -0.0024591027 -389.35883 0 732400 -389.35883 -389.35883 -3.3765497e-06 1.8944047e-05 1.4159474e-06 -3.0489643e-05 -389.35883 0 732500 -389.35883 -389.35883 -4.6087256e-08 9.5194276e-07 -5.3558041e-07 -5.5462412e-07 -389.35883 0 732553 -389.35883 -389.35883 -3.9850913e-09 -4.4074305e-09 -4.2254682e-09 -3.322375e-09 -389.35883 0 Loop time of 0.741569 on 1 procs for 689 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358573303 -389.358834113 -389.358834113 Force two-norm initial, final = 0.137001 9.23732e-12 Force max component initial, final = 0.116945 5.31655e-12 Final line search alpha, max atom move = 1 5.31655e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64702 | 0.64702 | 0.64702 | 0.0 | 87.25 Neigh | 0.0065691 | 0.0065691 | 0.0065691 | 0.0 | 0.89 Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 2.76 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.10 Other | | 0.06662 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 12 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 : 732553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732553 -389.38198 -389.38198 -40.58582 -100.5384 31.716225 -52.935283 -389.38198 0 732600 -389.38225 -389.38225 -14.699126 -17.362985 -7.0632033 -19.67119 -389.38225 0 732700 -389.38226 -389.38226 0.029602957 -0.3305229 0.21335698 0.20597479 -389.38226 0 732800 -389.38226 -389.38226 -0.0067348582 0.0036245103 -0.012398389 -0.011430696 -389.38226 0 732900 -389.38226 -389.38226 -8.7216191e-05 -0.00010085113 -7.2777137e-05 -8.8020305e-05 -389.38226 0 733000 -389.38226 -389.38226 2.4986968e-09 4.3975372e-09 1.6657436e-09 1.4328097e-09 -389.38226 0 733006 -389.38226 -389.38226 2.3825325e-09 -4.3927257e-10 -8.8324446e-10 8.4701144e-09 -389.38226 0 Loop time of 0.481815 on 1 procs for 453 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 = -389.38198473 -389.382256901 -389.382256901 Force two-norm initial, final = 0.152412 1.53422e-11 Force max component initial, final = 0.121258 1.02154e-11 Final line search alpha, max atom move = 1 1.02154e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4218 | 0.4218 | 0.4218 | 0.0 | 87.55 Neigh | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 0.59 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 2.75 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.04325 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 733006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733006 -389.40267 -389.40267 -43.579166 -91.442047 31.458209 -70.753661 -389.40267 0 733100 -389.40288 -389.40288 -1.0868979 1.4304742 -3.9745803 -0.71658755 -389.40288 0 733200 -389.40288 -389.40288 -0.14929926 -0.17732955 -0.3735088 0.10294055 -389.40288 0 733300 -389.40288 -389.40288 -0.0020944898 -0.0021629374 -0.0021515149 -0.001969017 -389.40288 0 733400 -389.40288 -389.40288 -5.5786293e-06 -5.7947782e-06 -5.4919738e-06 -5.449136e-06 -389.40288 0 733433 -389.40288 -389.40288 -8.8970431e-09 -1.0793309e-06 -8.2794116e-07 1.880581e-06 -389.40288 0 Loop time of 0.482241 on 1 procs for 427 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 = -389.402673717 -389.40288417 -389.40288417 Force two-norm initial, final = 0.15152 2.8136e-09 Force max component initial, final = 0.110279 2.26795e-09 Final line search alpha, max atom move = 1 2.26795e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 86.05 Neigh | 0.0095537 | 0.0095537 | 0.0095537 | 0.0 | 1.98 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 2.83 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04344 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 733433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733433 -389.41664 -389.41664 -34.992207 -70.926545 34.757658 -68.807733 -389.41664 0 733500 -389.41674 -389.41674 -4.1227102 -3.8996332 0.40458078 -8.8730781 -389.41674 0 733600 -389.41674 -389.41674 -0.79411821 -0.69869151 -1.6815973 -0.0020658355 -389.41674 0 733700 -389.41674 -389.41674 -0.81975029 -0.96011638 0.11657309 -1.6157076 -389.41674 0 733800 -389.41674 -389.41674 -0.39472042 -0.31107564 -0.61164822 -0.26143741 -389.41674 0 733900 -389.41674 -389.41674 0.010059424 0.011585354 0.0063807853 0.012212132 -389.41674 0 734000 -389.41674 -389.41674 0.00014725057 0.00030133819 2.7559489e-05 0.00011285403 -389.41674 0 734100 -389.41674 -389.41674 1.6700115e-06 1.6912747e-06 9.2088838e-07 2.3978714e-06 -389.41674 0 734200 -389.41674 -389.41674 -2.636104e-09 9.0872623e-09 -7.7350787e-09 -9.2604955e-09 -389.41674 0 734298 -389.41674 -389.41674 2.3483693e-09 3.0918304e-09 -1.2559501e-09 5.2092277e-09 -389.41674 0 Loop time of 0.903779 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 = -389.416635921 -389.416739047 -389.416739047 Force two-norm initial, final = 0.129579 8.68779e-12 Force max component initial, final = 0.0855303 6.28188e-12 Final line search alpha, max atom move = 1 6.28188e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78562 | 0.78562 | 0.78562 | 0.0 | 86.93 Neigh | 0.010733 | 0.010733 | 0.010733 | 0.0 | 1.19 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 2.80 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.08108 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 734298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734298 -389.41992 -389.41992 -16.06686 -43.941211 42.886963 -47.146331 -389.41992 0 734300 -389.41992 -389.41992 -3.3655381 -4.4890438 -3.0573455 -2.5502249 -389.41992 0 734400 -389.41994 -389.41994 0.46911426 -0.027896237 1.0822399 0.35299913 -389.41994 0 734500 -389.41994 -389.41994 0.7269083 1.1666205 0.83534511 0.17875927 -389.41994 0 734600 -389.41994 -389.41994 0.16372313 0.26542028 0.09896765 0.12678146 -389.41994 0 734700 -389.41994 -389.41994 -0.0028088128 -0.0019319825 0.045468095 -0.051962551 -389.41994 0 734797 -389.41994 -389.41994 1.0683208e-05 -1.0470038e-05 -0.0003104743 0.00035299397 -389.41994 0 Loop time of 0.518228 on 1 procs for 499 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 = -389.419918349 -389.419936848 -389.419936848 Force two-norm initial, final = 0.093577 9.24386e-07 Force max component initial, final = 0.0568503 4.25662e-07 Final line search alpha, max atom move = 1 4.25662e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45288 | 0.45288 | 0.45288 | 0.0 | 87.39 Neigh | 0.0043056 | 0.0043056 | 0.0043056 | 0.0 | 0.83 Comm | 0.014335 | 0.014335 | 0.014335 | 0.0 | 2.77 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.10 Other | | 0.04609 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 734797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734797 -389.40916 -389.40916 10.579079 -17.358816 55.880896 -6.7848437 -389.40916 0 734800 -389.40917 -389.40917 29.330266 17.406222 56.191374 14.393202 -389.40917 0 734900 -389.40921 -389.40921 0.0015900203 0.0012568779 0.0034946588 1.852414e-05 -389.40921 0 735000 -389.40921 -389.40921 0.00039947297 0.00070291953 0.00018382185 0.00031167753 -389.40921 0 735100 -389.40921 -389.40921 0.0001097848 9.9276473e-05 0.00016064681 6.9431124e-05 -389.40921 0 735200 -389.40921 -389.40921 3.1339343e-08 -4.3789914e-07 -7.7468835e-07 1.3066055e-06 -389.40921 0 735300 -389.40921 -389.40921 -2.5028926e-09 -5.127601e-09 -4.4235601e-09 2.0424834e-09 -389.40921 0 735400 -389.40921 -389.40921 -3.1481614e-09 -2.6926976e-09 -8.2275362e-09 1.4757495e-09 -389.40921 0 735437 -389.40921 -389.40921 4.0170733e-09 9.5118268e-10 2.9505621e-09 8.1494752e-09 -389.40921 0 Loop time of 0.663559 on 1 procs for 640 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 = -389.409164313 -389.409214892 -389.409214892 Force two-norm initial, final = 0.0756085 1.06123e-11 Force max component initial, final = 0.0673807 9.82695e-12 Final line search alpha, max atom move = 1 9.82695e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5808 | 0.5808 | 0.5808 | 0.0 | 87.53 Neigh | 0.0043757 | 0.0043757 | 0.0043757 | 0.0 | 0.66 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 2.75 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05935 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 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 : 735437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735437 -389.38217 -389.38217 41.908171 1.7925596 73.230448 50.701506 -389.38217 0 735500 -389.38248 -389.38248 1.4732538 4.5607027 4.9326572 -5.0735985 -389.38248 0 735600 -389.38248 -389.38248 -0.4374887 -0.831616 -0.10742624 -0.37342386 -389.38248 0 735700 -389.38248 -389.38248 -0.20189383 -0.27901724 -0.084001426 -0.24266283 -389.38248 0 735800 -389.38248 -389.38248 0.082516127 -0.0061662968 0.19015296 0.063561713 -389.38248 0 735900 -389.38248 -389.38248 7.5733896e-05 -0.0095349182 0.0085317358 0.0012303841 -389.38248 0 736000 -389.38248 -389.38248 4.5294752e-05 4.7778649e-05 8.9482059e-05 -1.3764524e-06 -389.38248 0 736100 -389.38248 -389.38248 1.1461678e-05 2.3841419e-05 5.5903876e-06 4.9532278e-06 -389.38248 0 736200 -389.38248 -389.38248 -2.0722295e-07 -6.5420254e-07 -9.8643717e-08 1.311774e-07 -389.38248 0 736270 -389.38248 -389.38248 2.0422721e-09 1.7631234e-09 3.2556389e-09 1.1080538e-09 -389.38248 0 Loop time of 0.853012 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 = -389.382172748 -389.382480708 -389.382480708 Force two-norm initial, final = 0.12312 6.09372e-12 Force max component initial, final = 0.0883024 3.92562e-12 Final line search alpha, max atom move = 1 3.92562e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75129 | 0.75129 | 0.75129 | 0.0 | 88.08 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.09 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 2.75 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07651 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 736270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736270 -389.33845 -389.33845 78.932052 17.14041 93.836781 125.81897 -389.33845 0 736300 -389.33934 -389.33934 5.5326804 5.0279268 2.4846767 9.0854376 -389.33934 0 736400 -389.33936 -389.33936 -1.0544632 0.58050951 -1.9745521 -1.769347 -389.33936 0 736500 -389.33937 -389.33937 -1.8325626 -2.356231 -0.90636998 -2.2350869 -389.33937 0 736600 -389.33937 -389.33937 -0.85344399 -0.7761261 -0.10337684 -1.680829 -389.33937 0 736700 -389.33937 -389.33937 -1.2612661 -1.2364645 -1.0900948 -1.457239 -389.33937 0 736800 -389.33937 -389.33937 -0.58526431 -0.74106654 -0.10060663 -0.91411975 -389.33937 0 736900 -389.33937 -389.33937 -0.079033783 -0.21734098 -0.0058339089 -0.01392646 -389.33937 0 737000 -389.33937 -389.33937 0.019639604 -0.071423963 0.13204644 -0.0017036666 -389.33937 0 737100 -389.33937 -389.33937 0.00036963303 0.0005549793 0.00063389634 -7.9976541e-05 -389.33937 0 737200 -389.33937 -389.33937 -4.166944e-05 -3.3204714e-05 -3.8045981e-05 -5.3757625e-05 -389.33937 0 737300 -389.33937 -389.33937 1.4726577e-07 2.0998359e-08 2.1001385e-07 2.107851e-07 -389.33937 0 737312 -389.33937 -389.33937 1.6911879e-13 -1.2507071e-10 -1.3452523e-09 1.4708304e-09 -389.33937 0 Loop time of 1.13605 on 1 procs for 1042 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 = -389.338452582 -389.339369264 -389.339369264 Force two-norm initial, final = 0.214014 2.12638e-11 Force max component initial, final = 0.151727 5.89376e-12 Final line search alpha, max atom move = 1 5.89376e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98695 | 0.98695 | 0.98695 | 0.0 | 86.88 Neigh | 0.011485 | 0.011485 | 0.011485 | 0.0 | 1.01 Comm | 0.031941 | 0.031941 | 0.031941 | 0.0 | 2.81 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.11 Other | | 0.1042 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 737312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737312 -389.27975 -389.27975 126.50025 44.533892 116.10557 218.86128 -389.27975 0 737400 -389.28177 -389.28177 0.27597638 1.3498755 -0.68731693 0.16537058 -389.28177 0 737500 -389.28178 -389.28178 -0.035579854 -0.012955137 0.16007572 -0.25386014 -389.28178 0 737600 -389.28178 -389.28178 -0.0072791663 -0.027112809 0.0048042524 0.00047105739 -389.28178 0 737700 -389.28178 -389.28178 -0.0065918837 -0.0065211239 -0.006063323 -0.0071912041 -389.28178 0 737800 -389.28178 -389.28178 -5.9819665e-08 1.2856797e-06 -2.6113451e-07 -1.2040042e-06 -389.28178 0 737900 -389.28178 -389.28178 -1.1923642e-08 -1.3702318e-08 -1.3627782e-08 -8.4408262e-09 -389.28178 0 737990 -389.28178 -389.28178 -8.715242e-09 -1.1586235e-08 -1.3380932e-08 -1.178559e-09 -389.28178 0 Loop time of 0.742533 on 1 procs for 678 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 = -389.279749813 -389.281780418 -389.281780418 Force two-norm initial, final = 0.333123 2.29289e-11 Force max component initial, final = 0.263969 1.61407e-11 Final line search alpha, max atom move = 1 1.61407e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64309 | 0.64309 | 0.64309 | 0.0 | 86.61 Neigh | 0.0098269 | 0.0098269 | 0.0098269 | 0.0 | 1.32 Comm | 0.02107 | 0.02107 | 0.02107 | 0.0 | 2.84 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.0677 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 737990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737990 -389.21056 -389.21056 183.60908 89.715111 137.53354 323.5786 -389.21056 0 738000 -389.21351 -389.21351 17.618882 160.92832 -21.906733 -86.164945 -389.21351 0 738100 -389.21431 -389.21431 -4.0925314 1.3082077 -1.5735251 -12.012277 -389.21431 0 738200 -389.21433 -389.21433 1.8208582 -0.24296832 3.9552988 1.7502442 -389.21433 0 738300 -389.21433 -389.21433 -0.07680983 -0.26053144 0.067293401 -0.037191448 -389.21433 0 738400 -389.21433 -389.21433 0.00025844268 -0.0017315274 -0.00059006734 0.0030969228 -389.21433 0 738478 -389.21433 -389.21433 3.5226801e-06 -1.7736595e-05 1.2969363e-05 1.5335272e-05 -389.21433 0 Loop time of 0.583253 on 1 procs for 488 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 = -389.210564474 -389.214328541 -389.214328541 Force two-norm initial, final = 0.471624 3.56451e-08 Force max component initial, final = 0.390373 2.14102e-08 Final line search alpha, max atom move = 1 2.14102e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46449 | 0.46449 | 0.46449 | 0.0 | 79.64 Neigh | 0.050918 | 0.050918 | 0.050918 | 0.0 | 8.73 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 3.14 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.10 Other | | 0.04882 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 106 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 : 738478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738478 -389.13826 -389.13826 244.34263 148.50136 154.7311 429.79543 -389.13826 0 738500 -389.14339 -389.14339 -11.640256 -9.8299426 -9.3843842 -15.706443 -389.14339 0 738600 -389.14432 -389.14432 -4.8712848 -3.3967388 -0.65576902 -10.561347 -389.14432 0 738700 -389.14433 -389.14433 -0.59920056 -0.63027826 -1.3838044 0.21648094 -389.14433 0 738800 -389.14433 -389.14433 -1.1080121 -0.80439627 -0.93659376 -1.5830462 -389.14433 0 738900 -389.14433 -389.14433 0.0040578896 -0.046238538 0.020058349 0.038353857 -389.14433 0 739000 -389.14433 -389.14433 -0.0031130284 0.035557156 -0.0048189802 -0.040077261 -389.14433 0 739100 -389.14433 -389.14433 0.00031694208 0.00033272468 0.00074201636 -0.00012391479 -389.14433 0 739200 -389.14433 -389.14433 1.8456447e-05 -1.066887e-05 -1.7232463e-05 8.3270676e-05 -389.14433 0 739300 -389.14433 -389.14433 1.1129517e-09 4.7014077e-09 8.859966e-09 -1.0222518e-08 -389.14433 0 739381 -389.14433 -389.14433 1.3196826e-09 1.7295074e-09 1.194379e-09 1.0351615e-09 -389.14433 0 Loop time of 1.04226 on 1 procs for 903 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 = -389.138262064 -389.144332299 -389.144332299 Force two-norm initial, final = 0.616099 3.62832e-12 Force max component initial, final = 0.518727 2.08889e-12 Final line search alpha, max atom move = 1 2.08889e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85873 | 0.85873 | 0.85873 | 0.0 | 82.39 Neigh | 0.061516 | 0.061516 | 0.061516 | 0.0 | 5.90 Comm | 0.031322 | 0.031322 | 0.031322 | 0.0 | 3.01 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.10 Other | | 0.08943 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739381 -389.07228 -389.07228 301.1605 215.11007 163.90587 524.46558 -389.07228 0 739400 -389.07949 -389.07949 -26.057518 -14.042994 -79.969806 15.840244 -389.07949 0 739500 -389.0808 -389.0808 18.788084 34.305883 3.2153497 18.843018 -389.0808 0 739600 -389.08084 -389.08084 -5.5887529 -7.2717092 -2.9516278 -6.5429216 -389.08084 0 739700 -389.08084 -389.08084 -1.6362139 -1.2334599 -2.329536 -1.3456457 -389.08084 0 739800 -389.08085 -389.08085 0.055131648 0.41436952 0.1723203 -0.42129487 -389.08085 0 739900 -389.08085 -389.08085 0.29858344 0.27001915 0.39084109 0.23489008 -389.08085 0 740000 -389.08085 -389.08085 -0.00037994323 -0.00062136235 -0.00041389493 -0.00010457242 -389.08085 0 740099 -389.08085 -389.08085 -5.5551813e-05 -0.00030612107 0.0001994876 -6.0021969e-05 -389.08085 0 Loop time of 0.824475 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 = -389.072275392 -389.080851589 -389.080851589 Force two-norm initial, final = 0.749202 4.49992e-07 Force max component initial, final = 0.63335 3.69987e-07 Final line search alpha, max atom move = 1 3.69987e-07 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66931 | 0.66931 | 0.66931 | 0.0 | 81.18 Neigh | 0.06126 | 0.06126 | 0.06126 | 0.0 | 7.43 Comm | 0.024792 | 0.024792 | 0.024792 | 0.0 | 3.01 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.06818 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 116 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740099 -389.02203 -389.02203 344.38301 279.86729 161.74254 591.5392 -389.02203 0 740100 -389.02219 -389.02219 -117.00433 -163.04822 -234.47299 46.508215 -389.02219 0 740200 -389.03232 -389.03232 1.2701072 -5.6324651 2.8954114 6.5473753 -389.03232 0 740300 -389.03245 -389.03245 -0.49617224 -0.68034508 0.44340418 -1.2515758 -389.03245 0 740400 -389.03245 -389.03245 0.057602823 0.19428716 -0.44233521 0.42085652 -389.03245 0 740500 -389.03245 -389.03245 -0.0020021881 -0.006148635 -0.00078580551 0.00092787612 -389.03245 0 740600 -389.03245 -389.03245 -5.1720254e-05 0.0003060834 0.00026960432 -0.00073084849 -389.03245 0 740700 -389.03245 -389.03245 6.8658685e-05 8.0718286e-05 4.6346485e-05 7.8911283e-05 -389.03245 0 740800 -389.03245 -389.03245 -2.1802965e-06 -3.5762578e-06 -2.1786412e-06 -7.8599033e-07 -389.03245 0 740900 -389.03245 -389.03245 2.3021327e-08 2.8537949e-08 4.0622444e-09 3.6463788e-08 -389.03245 0 740919 -389.03245 -389.03245 -3.3539823e-09 -1.9701949e-09 -7.1316433e-09 -9.6010869e-10 -389.03245 0 Loop time of 0.951337 on 1 procs for 820 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 = -389.022025606 -389.032448446 -389.032448446 Force two-norm initial, final = 0.848897 9.97275e-12 Force max component initial, final = 0.714885 8.62633e-12 Final line search alpha, max atom move = 1 8.62633e-12 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79318 | 0.79318 | 0.79318 | 0.0 | 83.38 Neigh | 0.04724 | 0.04724 | 0.04724 | 0.0 | 4.97 Comm | 0.02766 | 0.02766 | 0.02766 | 0.0 | 2.91 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.09 Other | | 0.08219 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 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 : 740919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740919 -389.02542 -389.02542 94.17583 28.964279 84.283774 169.27944 -389.02542 0 741000 -389.02596 -389.02596 -1.2627967 0.2278881 -2.1829093 -1.8333691 -389.02596 0 741100 -389.02597 -389.02597 -0.18908454 -0.21518832 -0.050646493 -0.3014188 -389.02597 0 741200 -389.02597 -389.02597 -0.045825231 -0.014677234 -0.061826974 -0.060971485 -389.02597 0 741300 -389.02597 -389.02597 0.20509486 -0.025449295 0.47402482 0.16670905 -389.02597 0 741400 -389.02597 -389.02597 0.0012885069 0.0051321727 0.0012314127 -0.0024980647 -389.02597 0 741431 -389.02597 -389.02597 0.0038263723 0.0042208988 0.0012520549 0.0060061634 -389.02597 0 Loop time of 0.56407 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 = -389.02541589 -389.025971652 -389.025971652 Force two-norm initial, final = 0.236034 9.65354e-06 Force max component initial, final = 0.204758 7.26487e-06 Final line search alpha, max atom move = 1 7.26487e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47046 | 0.47046 | 0.47046 | 0.0 | 83.40 Neigh | 0.028655 | 0.028655 | 0.028655 | 0.0 | 5.08 Comm | 0.016549 | 0.016549 | 0.016549 | 0.0 | 2.93 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.09 Other | | 0.04779 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 741431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741431 -388.9908 -388.9908 374.56452 337.79883 156.40343 629.49131 -388.9908 0 741500 -389.00131 -389.00131 22.731528 25.179181 20.074888 22.940516 -389.00131 0 741600 -389.00162 -389.00162 0.46752763 -0.029075413 1.9138459 -0.48218758 -389.00162 0 741700 -389.00164 -389.00164 -1.5611756 -1.771253 -1.1955252 -1.7167487 -389.00164 0 741800 -389.00164 -389.00164 -1.1827295 -0.89279969 -1.3903665 -1.2650223 -389.00164 0 741900 -389.00164 -389.00164 0.009965522 0.0073431938 0.0091348007 0.013418572 -389.00164 0 742000 -389.00164 -389.00164 0.0026178125 0.0028466164 0.0027125055 0.0022943155 -389.00164 0 742100 -389.00164 -389.00164 4.0757493e-05 0.00071803163 0.00025452157 -0.00085028071 -389.00164 0 742200 -389.00164 -389.00164 7.3196084e-07 6.8551169e-07 8.0538773e-07 7.049831e-07 -389.00164 0 742300 -389.00164 -389.00164 2.1999111e-09 -1.4567705e-08 1.3815061e-08 7.3523773e-09 -389.00164 0 742398 -389.00164 -389.00164 5.8359703e-09 5.7977236e-09 6.7139673e-09 4.99622e-09 -389.00164 0 Loop time of 1.05905 on 1 procs for 967 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 = -388.990797952 -389.001638383 -389.001638383 Force two-norm initial, final = 0.914219 1.4201e-11 Force max component initial, final = 0.761594 8.13136e-12 Final line search alpha, max atom move = 1 8.13136e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88494 | 0.88494 | 0.88494 | 0.0 | 83.56 Neigh | 0.052978 | 0.052978 | 0.052978 | 0.0 | 5.00 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 2.90 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.10 Other | | 0.08928 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 96 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 : 742398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742398 -388.98797 -388.98797 358.94701 354.03958 129.27916 593.5223 -388.98797 0 742400 -388.98826 -388.98826 -22.028166 -12.637751 48.076675 -101.52342 -388.98826 0 742500 -388.99648 -388.99648 0.94824184 -8.3252533 14.712064 -3.5420852 -388.99648 0 742600 -388.9966 -388.9966 -9.6315081 -11.466531 -6.7057127 -10.722281 -388.9966 0 742700 -388.99661 -388.99661 0.60845185 1.3510547 0.14404541 0.33025539 -388.99661 0 742800 -388.99661 -388.99661 0.52445933 0.67908386 0.056601764 0.83769237 -388.99661 0 742900 -388.99661 -388.99661 0.50548915 0.17824031 0.62502873 0.71319842 -388.99661 0 743000 -388.99661 -388.99661 0.39481883 0.89626627 0.27907219 0.0091180499 -388.99661 0 743100 -388.99661 -388.99661 0.2096617 0.076085394 0.3847795 0.16812019 -388.99661 0 743200 -388.99661 -388.99661 0.20124226 -0.46322165 0.20390011 0.86304833 -388.99661 0 743300 -388.99661 -388.99661 0.039095491 0.017255745 0.02583832 0.074192407 -388.99661 0 743400 -388.99661 -388.99661 0.0019136974 0.0020811972 0.0022304004 0.0014294946 -388.99661 0 743500 -388.99661 -388.99661 -9.2499283e-05 -7.4716519e-05 -0.0001138153 -8.8966026e-05 -388.99661 0 743561 -388.99661 -388.99661 -2.2446487e-08 -1.9888574e-08 -1.7833223e-08 -2.9617663e-08 -388.99661 0 Loop time of 1.34575 on 1 procs for 1163 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 = -388.987974781 -388.996607717 -388.996607717 Force two-norm initial, final = 0.874546 7.26871e-11 Force max component initial, final = 0.718743 3.58669e-11 Final line search alpha, max atom move = 1 3.58669e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1187 | 1.1187 | 1.1187 | 0.0 | 83.13 Neigh | 0.070821 | 0.070821 | 0.070821 | 0.0 | 5.26 Comm | 0.039476 | 0.039476 | 0.039476 | 0.0 | 2.93 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.09 Other | | 0.1152 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743561 -388.99931 -388.99931 316.16293 336.35272 97.613413 514.52265 -388.99931 0 743600 -389.00423 -389.00423 17.680873 49.177022 -15.215727 19.081323 -389.00423 0 743700 -389.00498 -389.00498 8.9144913 12.953186 8.1790152 5.6112729 -389.00498 0 743800 -389.005 -389.005 -0.61327874 -1.1529471 -0.12788569 -0.55900344 -389.005 0 743900 -389.005 -389.005 -0.05598302 0.070585062 -0.032382781 -0.20615134 -389.005 0 744000 -389.005 -389.005 -0.05961524 -0.046649262 -0.080739036 -0.051457422 -389.005 0 744024 -389.005 -389.005 -0.0034706276 0.0014724295 -0.002198513 -0.0096857992 -389.005 0 Loop time of 0.550311 on 1 procs for 463 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 = -388.999307854 -389.005001595 -389.005001595 Force two-norm initial, final = 0.771331 1.28664e-05 Force max component initial, final = 0.62359 1.17392e-05 Final line search alpha, max atom move = 1 1.17392e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43531 | 0.43531 | 0.43531 | 0.0 | 79.10 Neigh | 0.05158 | 0.05158 | 0.05158 | 0.0 | 9.37 Comm | 0.017404 | 0.017404 | 0.017404 | 0.0 | 3.16 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.10 Other | | 0.04539 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 105 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 : 744024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744024 -389.01672 -389.01672 255.84968 291.26203 66.457672 409.82932 -389.01672 0 744100 -389.0198 -389.0198 3.2213955 8.4863994 48.931867 -47.75408 -389.0198 0 744200 -389.0199 -389.0199 -0.056746707 0.33042872 -0.34839301 -0.15227583 -389.0199 0 744300 -389.01991 -389.01991 -0.0014597997 -0.031594551 0.049979457 -0.022764306 -389.01991 0 744400 -389.01991 -389.01991 0.077840755 0.077743937 0.084710667 0.071067662 -389.01991 0 744500 -389.01991 -389.01991 9.553466e-06 0.00073875635 -0.0010888919 0.00037879598 -389.01991 0 744600 -389.01991 -389.01991 -7.0197562e-05 4.845044e-05 -0.00016486437 -9.4178758e-05 -389.01991 0 744700 -389.01991 -389.01991 -2.0252686e-05 -0.00013612684 -3.8715479e-06 7.9240325e-05 -389.01991 0 744787 -389.01991 -389.01991 7.6630562e-07 7.787226e-07 7.5467714e-07 7.655171e-07 -389.01991 0 Loop time of 0.868744 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 = -389.016717638 -389.019905249 -389.019905249 Force two-norm initial, final = 0.626854 1.64943e-09 Force max component initial, final = 0.49703 9.4467e-10 Final line search alpha, max atom move = 1 9.4467e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73355 | 0.73355 | 0.73355 | 0.0 | 84.44 Neigh | 0.033574 | 0.033574 | 0.033574 | 0.0 | 3.86 Comm | 0.0248 | 0.0248 | 0.0248 | 0.0 | 2.85 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.09 Other | | 0.07585 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 61 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 : 744787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744787 -389.03386 -389.03386 185.5558 226.09029 37.809752 292.76737 -389.03386 0 744800 -389.03493 -389.03493 32.777759 39.966309 44.073417 14.293549 -389.03493 0 744900 -389.03534 -389.03534 0.7800783 0.61639932 0.65925264 1.0645829 -389.03534 0 745000 -389.03534 -389.03534 0.72018789 0.1424224 1.1961081 0.82203314 -389.03534 0 745100 -389.03534 -389.03534 0.26666232 0.40406911 0.12613689 0.26978097 -389.03534 0 745200 -389.03534 -389.03534 -0.27024404 -0.26825545 -0.2752632 -0.26721347 -389.03534 0 745247 -389.03534 -389.03534 -0.07810334 -0.073525752 -0.11772164 -0.043062635 -389.03534 0 Loop time of 0.526923 on 1 procs for 460 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 = -389.033857755 -389.035340009 -389.035340009 Force two-norm initial, final = 0.458806 0.0002039 Force max component initial, final = 0.355231 0.000142906 Final line search alpha, max atom move = 1 0.000142906 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42303 | 0.42303 | 0.42303 | 0.0 | 80.28 Neigh | 0.043274 | 0.043274 | 0.043274 | 0.0 | 8.21 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 3.09 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.09 Other | | 0.0438 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 89 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 : 745247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745247 -389.04644 -389.04644 112.94964 150.70543 12.382859 175.76064 -389.04644 0 745300 -389.04692 -389.04692 -4.0248871 -5.091494 -2.9788785 -4.0042889 -389.04692 0 745400 -389.04695 -389.04695 0.84802307 1.2430003 -1.1699884 2.4710573 -389.04695 0 745500 -389.04695 -389.04695 -1.009576 -2.9304183 0.25721568 -0.3555255 -389.04695 0 745600 -389.04695 -389.04695 0.1365841 0.4424572 0.2343498 -0.2670547 -389.04695 0 745700 -389.04695 -389.04695 -9.2614048e-05 0.00023459433 0.00063940538 -0.0011518419 -389.04695 0 745731 -389.04695 -389.04695 -4.887213e-05 0.0013063345 -0.00087957643 -0.00057337443 -389.04695 0 Loop time of 0.537426 on 1 procs for 484 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 = -389.046444727 -389.046953491 -389.046953491 Force two-norm initial, final = 0.2857 2.05426e-06 Force max component initial, final = 0.213329 1.58566e-06 Final line search alpha, max atom move = 1 1.58566e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45732 | 0.45732 | 0.45732 | 0.0 | 85.09 Neigh | 0.017119 | 0.017119 | 0.017119 | 0.0 | 3.19 Comm | 0.015431 | 0.015431 | 0.015431 | 0.0 | 2.87 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.10 Other | | 0.04692 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 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 : 745731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745731 -389.052 -389.052 43.235895 73.453366 -9.7369199 65.991238 -389.052 0 745800 -389.05207 -389.05207 1.0757521 1.7525082 -1.4926576 2.9674058 -389.05207 0 745900 -389.05207 -389.05207 1.3228317 2.5912825 1.4462003 -0.068987592 -389.05207 0 746000 -389.05207 -389.05207 0.59026665 0.49451609 1.7721471 -0.49586322 -389.05207 0 746100 -389.05207 -389.05207 -1.0523882 -1.5257206 -1.0485255 -0.58291858 -389.05207 0 746200 -389.05207 -389.05207 -0.0012268288 -0.067489188 -0.047508718 0.11131742 -389.05207 0 746300 -389.05207 -389.05207 7.2042844e-05 0.0039341704 -0.0015453859 -0.0021726559 -389.05207 0 746400 -389.05207 -389.05207 6.7799775e-06 0.0004100995 -0.00021627868 -0.00017348088 -389.05207 0 746500 -389.05207 -389.05207 1.6440533e-08 -3.0819565e-09 2.942858e-08 2.2974975e-08 -389.05207 0 746600 -389.05207 -389.05207 2.3094741e-09 9.0602696e-10 6.6650837e-09 -6.4268827e-10 -389.05207 0 746601 -389.05207 -389.05207 -1.1838486e-08 -1.4433628e-08 -5.5277936e-09 -1.5554037e-08 -389.05207 0 Loop time of 0.889216 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052000954 -389.052073269 -389.052073269 Force two-norm initial, final = 0.121846 2.77598e-11 Force max component initial, final = 0.0891702 1.88823e-11 Final line search alpha, max atom move = 1 1.88823e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77806 | 0.77806 | 0.77806 | 0.0 | 87.50 Neigh | 0.0073237 | 0.0073237 | 0.0073237 | 0.0 | 0.82 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 2.78 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.07803 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 746601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746601 -389.04955 -389.04955 -24.169039 -3.8618804 -30.455791 -38.189446 -389.04955 0 746700 -389.04958 -389.04958 -0.66334116 -1.2571817 -0.055371323 -0.67747043 -389.04958 0 746800 -389.04958 -389.04958 -0.20888511 -0.2244957 -0.166092 -0.23606763 -389.04958 0 746900 -389.04958 -389.04958 -0.0077791717 -0.012482754 -0.0088453404 -0.0020094209 -389.04958 0 747000 -389.04958 -389.04958 0.0012960471 0.0013952172 0.0014133851 0.0010795391 -389.04958 0 747100 -389.04958 -389.04958 -4.2093299e-09 7.7423137e-10 -6.8955601e-09 -6.5066611e-09 -389.04958 0 747200 -389.04958 -389.04958 6.355889e-09 3.9320805e-09 -1.0908153e-08 2.604374e-08 -389.04958 0 747227 -389.04958 -389.04958 1.4046723e-08 1.3209311e-08 1.2821325e-08 1.6109533e-08 -389.04958 0 Loop time of 0.680874 on 1 procs for 626 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 = -389.049552313 -389.049576226 -389.049576226 Force two-norm initial, final = 0.0604413 3.04005e-11 Force max component initial, final = 0.046364 1.95578e-11 Final line search alpha, max atom move = 1 1.95578e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59565 | 0.59565 | 0.59565 | 0.0 | 87.48 Neigh | 0.0046775 | 0.0046775 | 0.0046775 | 0.0 | 0.69 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 2.77 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.10 Other | | 0.06083 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 747227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747227 -389.03947 -389.03947 -91.153444 -80.967019 -51.398236 -141.09508 -389.03947 0 747300 -389.0398 -389.0398 0.013448628 -0.44751658 0.42081701 0.067045455 -389.0398 0 747400 -389.03981 -389.03981 0.0078520916 -0.01710306 0.42525982 -0.38460049 -389.03981 0 747500 -389.03981 -389.03981 -0.14153231 -0.11101075 -0.53659985 0.22301366 -389.03981 0 747600 -389.03981 -389.03981 0.045763576 -0.10537422 0.32940947 -0.086744519 -389.03981 0 747644 -389.03981 -389.03981 -0.0028007144 -0.010231286 -0.018295577 0.02012472 -389.03981 0 Loop time of 0.455815 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 = -389.039473002 -389.039805359 -389.039805359 Force two-norm initial, final = 0.210822 3.71083e-05 Force max component initial, final = 0.17129 2.44312e-05 Final line search alpha, max atom move = 1 2.44312e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38307 | 0.38307 | 0.38307 | 0.0 | 84.04 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 4.43 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 2.89 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.10 Other | | 0.03888 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19375 ave 19375 max 19375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19375 Ave neighs/atom = 167.026 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 : 747644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747644 -389.02355 -389.02355 -159.32727 -157.39189 -74.121345 -246.46858 -389.02355 0 747700 -389.02459 -389.02459 17.586765 6.6264831 16.919074 29.214737 -389.02459 0 747800 -389.02464 -389.02464 -3.9398952 -2.5966606 -4.9701163 -4.2529088 -389.02464 0 747900 -389.02464 -389.02464 -0.011523578 -0.043929716 -0.043041914 0.052400897 -389.02464 0 748000 -389.02464 -389.02464 0.022747444 0.012337491 -0.088924674 0.14482952 -389.02464 0 748100 -389.02464 -389.02464 -0.025088127 -0.020018259 0.005291173 -0.060537296 -389.02464 0 748200 -389.02464 -389.02464 0.00058681272 0.00077687997 0.0006742379 0.00030932028 -389.02464 0 748206 -389.02464 -389.02464 0.00023140599 8.5958734e-05 0.00022022424 0.00038803499 -389.02464 0 Loop time of 0.625925 on 1 procs for 562 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 = -389.02355193 -389.024635862 -389.024635862 Force two-norm initial, final = 0.372638 5.57595e-07 Force max component initial, final = 0.299169 4.70995e-07 Final line search alpha, max atom move = 1 4.70995e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52763 | 0.52763 | 0.52763 | 0.0 | 84.30 Neigh | 0.025966 | 0.025966 | 0.025966 | 0.0 | 4.15 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 2.88 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.10 Other | | 0.05357 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 748206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748206 -389.00521 -389.00521 -227.99353 -229.59135 -98.878101 -355.51114 -389.00521 0 748300 -389.00756 -389.00756 1.3632207 19.786538 1.5403031 -17.237179 -389.00756 0 748400 -389.00769 -389.00769 0.49161265 0.71135532 0.34921308 0.41426954 -389.00769 0 748500 -389.00769 -389.00769 0.80138536 1.1562641 -0.025592151 1.2734841 -389.00769 0 748600 -389.00769 -389.00769 -0.043207217 0.12018025 0.18335948 -0.43316139 -389.00769 0 748700 -389.00769 -389.00769 0.02306283 0.03323566 0.017474887 0.018477942 -389.00769 0 748723 -389.00769 -389.00769 -0.034304573 0.021605405 -0.023759952 -0.10075917 -389.00769 0 Loop time of 0.606803 on 1 procs for 517 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005212514 -389.007689562 -389.007689562 Force two-norm initial, final = 0.536897 0.000129412 Force max component initial, final = 0.431404 0.000122266 Final line search alpha, max atom move = 1 0.000122266 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49275 | 0.49275 | 0.49275 | 0.0 | 81.20 Neigh | 0.043917 | 0.043917 | 0.043917 | 0.0 | 7.24 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 3.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.0511 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 86 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 : 748723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748723 -388.98991 -388.98991 -296.74739 -293.46981 -126.27584 -470.49653 -388.98991 0 748800 -388.99451 -388.99451 44.530022 7.9440708 68.231316 57.414678 -388.99451 0 748900 -388.99474 -388.99474 4.472086 2.9215975 3.2297379 7.2649225 -388.99474 0 749000 -388.99474 -388.99474 0.94734388 -0.01859182 0.49299699 2.3676265 -388.99474 0 749100 -388.99474 -388.99474 0.68750005 0.040543733 1.6258197 0.39613669 -388.99474 0 749200 -388.99474 -388.99474 0.78724966 1.6935354 0.14042231 0.52779127 -388.99474 0 749300 -388.99474 -388.99474 0.61888406 1.3463845 0.68628245 -0.17601475 -388.99474 0 749400 -388.99474 -388.99474 0.37886799 0.79286544 0.49226287 -0.14852435 -388.99474 0 749500 -388.99474 -388.99474 -0.0021260012 0.0067019878 -0.0092960777 -0.0037839138 -388.99474 0 749600 -388.99474 -388.99474 -1.3224077e-06 -2.5392604e-06 -1.6115426e-06 1.8357986e-07 -388.99474 0 749700 -388.99474 -388.99474 -2.4029732e-08 -6.3136292e-09 7.6110298e-09 -7.3386598e-08 -388.99474 0 749800 -388.99474 -388.99474 6.0506398e-09 4.5071399e-09 4.8462037e-09 8.7985756e-09 -388.99474 0 749895 -388.99474 -388.99474 7.9301226e-10 1.8150745e-09 9.4308685e-10 -3.791246e-10 -388.99474 0 Loop time of 1.29344 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98990759 -388.994743853 -388.994743853 Force two-norm initial, final = 0.702957 5.78938e-12 Force max component initial, final = 0.570682 2.20043e-12 Final line search alpha, max atom move = 1 2.20043e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 84.63 Neigh | 0.04996 | 0.04996 | 0.04996 | 0.0 | 3.86 Comm | 0.036802 | 0.036802 | 0.036802 | 0.0 | 2.85 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.09 Other | | 0.1106 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 93 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 : 749895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749895 -388.98558 -388.98558 -362.99017 -343.89321 -155.98099 -589.09631 -388.98558 0 749900 -388.98914 -388.98914 240.39658 465.59635 -373.90535 629.49874 -388.98914 0 750000 -388.99382 -388.99382 -7.9513134 6.4267051 -30.014924 -0.26572089 -388.99382 0 750100 -388.99397 -388.99397 1.4332156 2.8475257 0.22730564 1.2248153 -388.99397 0 750200 -388.99397 -388.99397 0.89342892 1.9010247 0.29173491 0.48752719 -388.99397 0 750300 -388.99397 -388.99397 0.0051315404 -0.010500204 -0.010125679 0.036020504 -388.99397 0 750400 -388.99397 -388.99397 0.0032347891 0.0089014064 0.02746672 -0.026663759 -388.99397 0 750500 -388.99397 -388.99397 0.0070032136 -0.030927861 -0.0066914381 0.05862894 -388.99397 0 750600 -388.99397 -388.99397 3.1872178e-05 -0.0012563358 0.0017407726 -0.00038882024 -388.99397 0 750700 -388.99397 -388.99397 4.843899e-06 2.1788936e-06 4.0315251e-06 8.3212784e-06 -388.99397 0 750800 -388.99397 -388.99397 7.627514e-10 -2.1258128e-07 2.8814548e-09 2.1198808e-07 -388.99397 0 750900 -388.99397 -388.99397 -4.1481764e-09 -3.9398629e-09 -4.1312676e-09 -4.3733986e-09 -388.99397 0 750917 -388.99397 -388.99397 -3.6339612e-09 -1.4951348e-09 -3.9421411e-09 -5.4646076e-09 -388.99397 0 Loop time of 1.15241 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 = -388.985584394 -388.993974242 -388.993974242 Force two-norm initial, final = 0.865674 9.83878e-12 Force max component initial, final = 0.714073 6.62393e-12 Final line search alpha, max atom move = 1 6.62393e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98326 | 0.98326 | 0.98326 | 0.0 | 85.32 Neigh | 0.035468 | 0.035468 | 0.035468 | 0.0 | 3.08 Comm | 0.032546 | 0.032546 | 0.032546 | 0.0 | 2.82 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.10 Other | | 0.09968 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 70 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 : 750917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750917 -389.00224 -389.00224 -417.69681 -369.97204 -184.40986 -698.70852 -389.00224 0 751000 -389.01431 -389.01431 -13.8902 -13.099371 -23.660994 -4.9102353 -389.01431 0 751100 -389.01473 -389.01473 -1.0521704 -0.89872416 3.4039436 -5.6617305 -389.01473 0 751200 -389.01473 -389.01473 -0.58057223 -0.57918779 -0.48322413 -0.67930478 -389.01473 0 751300 -389.01473 -389.01473 -0.078252696 0.23885538 -3.162632 2.6890185 -389.01473 0 751400 -389.01474 -389.01474 0.43683915 1.4968897 -0.30052584 0.11415364 -389.01474 0 751500 -389.01474 -389.01474 0.90224221 1.544487 0.87405074 0.28818889 -389.01474 0 751600 -389.01474 -389.01474 0.058511935 -0.050106441 0.089727628 0.13591462 -389.01474 0 751700 -389.01474 -389.01474 0.039158036 0.0314253 0.056067992 0.029980817 -389.01474 0 751800 -389.01474 -389.01474 4.0165898e-05 3.75145e-05 4.914325e-05 3.3839945e-05 -389.01474 0 751851 -389.01474 -389.01474 -9.5133942e-05 -0.00011332375 -9.9793674e-05 -7.2284406e-05 -389.01474 0 Loop time of 1.09942 on 1 procs for 934 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 = -389.00223843 -389.014736392 -389.014736392 Force two-norm initial, final = 1.00567 2.03394e-07 Force max component initial, final = 0.846187 1.37101e-07 Final line search alpha, max atom move = 1 1.37101e-07 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93129 | 0.93129 | 0.93129 | 0.0 | 84.71 Neigh | 0.03973 | 0.03973 | 0.03973 | 0.0 | 3.61 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 2.83 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.10 Other | | 0.09594 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 78 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 : 751851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751851 -389.04842 -389.04842 -447.72 -361.16618 -205.20345 -776.79036 -389.04842 0 751900 -389.06162 -389.06162 342.49653 268.70621 228.94832 529.83507 -389.06162 0 752000 -389.06353 -389.06353 4.5953954 11.695727 1.8535657 0.23689357 -389.06353 0 752100 -389.06354 -389.06354 -3.072635 -2.2628517 -8.0099095 1.054856 -389.06354 0 752200 -389.06354 -389.06354 -0.71619368 -0.14338436 -0.7687987 -1.236398 -389.06354 0 752300 -389.06354 -389.06354 -0.25719023 0.037315007 -0.016688708 -0.79219699 -389.06354 0 752400 -389.06354 -389.06354 -0.54167559 -0.43609608 -0.5038134 -0.6851173 -389.06354 0 752500 -389.06354 -389.06354 -0.16840574 -0.109404 0.020667658 -0.41648088 -389.06354 0 752600 -389.06354 -389.06354 -0.01712953 -0.019782723 -0.041527772 0.0099219042 -389.06354 0 752700 -389.06354 -389.06354 -0.0038932486 0.010878634 0.0068160993 -0.029374479 -389.06354 0 752800 -389.06354 -389.06354 -0.00019649922 -0.0013067656 0.0024985744 -0.0017813065 -389.06354 0 752900 -389.06354 -389.06354 -6.0388497e-06 -7.9632896e-05 3.5157974e-05 2.6358373e-05 -389.06354 0 753000 -389.06354 -389.06354 5.0750426e-08 3.3449981e-08 3.1728387e-08 8.7072911e-08 -389.06354 0 753100 -389.06354 -389.06354 2.5878386e-09 1.894406e-08 1.6373323e-10 -1.1344278e-08 -389.06354 0 753114 -389.06354 -389.06354 -4.4492744e-09 -9.1308187e-08 1.468396e-08 6.3276403e-08 -389.06354 0 Loop time of 1.43031 on 1 procs for 1263 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 = -389.048423818 -389.063542771 -389.063542771 Force two-norm initial, final = 1.09287 1.3712e-10 Force max component initial, final = 0.939715 1.10325e-10 Final line search alpha, max atom move = 1 1.10325e-10 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2054 | 1.2054 | 1.2054 | 0.0 | 84.28 Neigh | 0.059908 | 0.059908 | 0.059908 | 0.0 | 4.19 Comm | 0.040987 | 0.040987 | 0.040987 | 0.0 | 2.87 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.10 Other | | 0.1223 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 122 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 : 753114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753114 -389.12474 -389.12474 -441.80548 -316.0414 -210.61435 -798.76069 -389.12474 0 753200 -389.13903 -389.13903 45.939064 71.583115 5.8813229 60.352754 -389.13903 0 753300 -389.13917 -389.13917 3.6738843 3.1875178 -0.016169913 7.8503051 -389.13917 0 753400 -389.13921 -389.13921 6.2439265 0.56852851 2.5137725 15.649479 -389.13921 0 753500 -389.13925 -389.13925 -1.841143 7.491343 -8.2729854 -4.7417865 -389.13925 0 753600 -389.13926 -389.13926 0.07721645 0.057109533 0.078442734 0.096097082 -389.13926 0 753700 -389.13926 -389.13926 0.19543024 0.4666582 0.22550132 -0.10586881 -389.13926 0 753743 -389.13926 -389.13926 -0.061886076 -0.07612257 -0.047100529 -0.06243513 -389.13926 0 Loop time of 0.776227 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 = -389.12473767 -389.139257926 -389.139257926 Force two-norm initial, final = 1.09891 0.000191861 Force max component initial, final = 0.965157 9.1868e-05 Final line search alpha, max atom move = 1 9.1868e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58696 | 0.58696 | 0.58696 | 0.0 | 75.62 Neigh | 0.1042 | 0.1042 | 0.1042 | 0.0 | 13.42 Comm | 0.025556 | 0.025556 | 0.025556 | 0.0 | 3.29 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.09 Other | | 0.05871 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 218 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753743 -389.22145 -389.22145 -402.69512 -249.82194 -198.14646 -760.11697 -389.22145 0 753800 -389.2317 -389.2317 34.514403 10.079442 58.623019 34.840748 -389.2317 0 753900 -389.23292 -389.23292 0.011452043 -0.369514 0.66601752 -0.26214738 -389.23292 0 754000 -389.23293 -389.23293 1.5051038 0.02730669 2.2401416 2.2478632 -389.23293 0 754100 -389.23293 -389.23293 -0.60080432 2.4481767 -3.8204489 -0.43014077 -389.23293 0 754200 -389.23293 -389.23293 -0.0011836611 0.0023608498 -0.0038264795 -0.0020853535 -389.23293 0 754300 -389.23293 -389.23293 -0.00085122458 -0.0021391209 -0.00036558256 -4.89703e-05 -389.23293 0 754400 -389.23293 -389.23293 0.00023525252 0.0002246612 0.00026556845 0.00021552793 -389.23293 0 754419 -389.23293 -389.23293 1.8465618e-06 -1.1124731e-06 2.5200272e-05 -1.8548113e-05 -389.23293 0 Loop time of 0.793219 on 1 procs for 676 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 = -389.221451 -389.232933005 -389.232933005 Force two-norm initial, final = 1.02512 5.76942e-08 Force max component initial, final = 0.917476 3.03911e-08 Final line search alpha, max atom move = 1 3.03911e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65217 | 0.65217 | 0.65217 | 0.0 | 82.22 Neigh | 0.050738 | 0.050738 | 0.050738 | 0.0 | 6.40 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 2.96 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.06593 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 103 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 : 754419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754419 -389.32428 -389.32428 -344.70098 -184.60908 -171.97326 -677.5206 -389.32428 0 754500 -389.33185 -389.33185 1.2117175 -2.7564411 11.030377 -4.6387835 -389.33185 0 754600 -389.3322 -389.3322 -0.89832195 -1.8477912 -0.56300365 -0.28417102 -389.3322 0 754700 -389.3322 -389.3322 -0.71252526 -0.50845758 -0.77833212 -0.8507861 -389.3322 0 754800 -389.3322 -389.3322 -0.22718737 -0.5046223 -0.022420682 -0.15451912 -389.3322 0 754900 -389.3322 -389.3322 -0.10483193 -0.075376011 -0.15182265 -0.087297144 -389.3322 0 755000 -389.3322 -389.3322 -0.075102972 -0.15847232 -0.01443482 -0.052401779 -389.3322 0 755100 -389.3322 -389.3322 -0.2682615 -0.36606059 -0.16483264 -0.27389127 -389.3322 0 755200 -389.33221 -389.33221 -0.13379098 -0.2681162 -0.076656594 -0.05660016 -389.33221 0 755300 -389.33221 -389.33221 -0.001249785 0.0018082338 -0.0024719996 -0.003085589 -389.33221 0 755400 -389.33221 -389.33221 -0.0023128601 -0.004228445 -0.0032260375 0.00051590226 -389.33221 0 755500 -389.33221 -389.33221 -0.00020673562 0.0021750349 -0.00051892453 -0.0022763173 -389.33221 0 755600 -389.33221 -389.33221 -2.9656382e-07 -2.6576313e-07 -3.5183029e-07 -2.7209803e-07 -389.33221 0 755700 -389.33221 -389.33221 1.4602832e-09 1.6614599e-09 5.3653196e-10 2.1828578e-09 -389.33221 0 755766 -389.33221 -389.33221 1.8558759e-09 1.3594792e-09 1.9407826e-09 2.2673661e-09 -389.33221 0 Loop time of 1.48242 on 1 procs for 1347 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 = -389.32428245 -389.332205022 -389.332205022 Force two-norm initial, final = 0.899154 5.45304e-12 Force max component initial, final = 0.81707 2.735e-12 Final line search alpha, max atom move = 1 2.735e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2535 | 1.2535 | 1.2535 | 0.0 | 84.55 Neigh | 0.060403 | 0.060403 | 0.060403 | 0.0 | 4.07 Comm | 0.042082 | 0.042082 | 0.042082 | 0.0 | 2.84 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.10 Other | | 0.1248 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755766 -389.42057 -389.42057 -282.47728 -136.70919 -138.47701 -572.24562 -389.42057 0 755800 -389.4249 -389.4249 93.09623 133.20559 147.24647 -1.1633789 -389.4249 0 755900 -389.4255 -389.4255 -16.183899 -30.419035 -17.847452 -0.28520976 -389.4255 0 756000 -389.4255 -389.4255 0.98164754 1.7497121 1.0430658 0.15216466 -389.4255 0 756100 -389.4255 -389.4255 0.76579774 1.3942009 0.76720037 0.13599193 -389.4255 0 756200 -389.4255 -389.4255 -0.13899569 -0.1850115 -0.07753955 -0.15443602 -389.4255 0 756300 -389.4255 -389.4255 -0.012073998 -0.124154 0.012096993 0.075835012 -389.4255 0 756400 -389.4255 -389.4255 -0.017687169 -0.032193879 0.062840238 -0.083707866 -389.4255 0 756500 -389.4255 -389.4255 0.027943435 -0.0061171565 0.28016553 -0.19021807 -389.4255 0 756600 -389.4255 -389.4255 3.4317914e-05 1.6677665e-05 0.0017130526 -0.0016267765 -389.4255 0 756700 -389.4255 -389.4255 2.0433461e-05 -1.7636877e-05 7.9118764e-05 -1.8150475e-07 -389.4255 0 756800 -389.4255 -389.4255 2.2609215e-06 1.2678234e-06 3.8906381e-06 1.624303e-06 -389.4255 0 756900 -389.4255 -389.4255 -3.6228944e-08 -3.3922749e-08 -3.991905e-08 -3.4845033e-08 -389.4255 0 757000 -389.4255 -389.4255 -6.4873627e-09 -1.5976751e-08 2.2707507e-10 -3.7124125e-09 -389.4255 0 757001 -389.4255 -389.4255 1.2505424e-09 8.9833063e-10 1.9011994e-09 9.5209702e-10 -389.4255 0 Loop time of 1.43217 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 = -389.420566472 -389.42549969 -389.42549969 Force two-norm initial, final = 0.750797 6.13779e-12 Force max component initial, final = 0.68966 2.29017e-12 Final line search alpha, max atom move = 1 2.29017e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2134 | 1.2134 | 1.2134 | 0.0 | 84.73 Neigh | 0.050328 | 0.050328 | 0.050328 | 0.0 | 3.51 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 2.84 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0014024 | 0.0014024 | 0.0014024 | 0.0 | 0.10 Other | | 0.1261 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 757001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757001 -389.50133 -389.50133 -224.39366 -112.00582 -102.53877 -458.6364 -389.50133 0 757100 -389.50408 -389.50408 -3.7178001 -2.2555443 1.0228729 -9.920729 -389.50408 0 757200 -389.50409 -389.50409 -3.2364604 -1.6007473 -6.3944766 -1.7141572 -389.50409 0 757300 -389.50409 -389.50409 -2.9142355 -1.5373774 -1.7328412 -5.472488 -389.50409 0 757400 -389.5041 -389.5041 -0.53071669 1.5474951 -1.4117364 -1.7279088 -389.5041 0 757500 -389.5041 -389.5041 -0.49949793 0.059847848 -0.29247057 -1.2658711 -389.5041 0 757600 -389.5041 -389.5041 -0.19201547 -0.34517617 -0.4077507 0.17688046 -389.5041 0 757700 -389.5041 -389.5041 -0.094549077 0.0029937866 -0.027160183 -0.25948083 -389.5041 0 757800 -389.5041 -389.5041 2.4024406e-05 1.1835234e-07 3.6127167e-05 3.5827699e-05 -389.5041 0 757900 -389.5041 -389.5041 -5.3798256e-06 -5.4296233e-06 -5.3563223e-06 -5.3535312e-06 -389.5041 0 758000 -389.5041 -389.5041 -9.3146493e-09 -1.5132188e-08 -6.9976794e-09 -5.8140807e-09 -389.5041 0 758078 -389.5041 -389.5041 1.3543663e-09 2.0160571e-09 5.5553432e-10 1.4915074e-09 -389.5041 0 Loop time of 1.20466 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 = energy tolerance Energy initial, next-to-last, final = -389.501327456 -389.504101875 -389.504101875 Force two-norm initial, final = 0.598532 4.30452e-12 Force max component initial, final = 0.552475 2.42736e-12 Final line search alpha, max atom move = 1 2.42736e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 85.59 Neigh | 0.034322 | 0.034322 | 0.034322 | 0.0 | 2.85 Comm | 0.034153 | 0.034153 | 0.034153 | 0.0 | 2.84 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.10 Other | | 0.1037 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 78 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 : 758078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758078 -389.56119 -389.56119 -168.30369 -99.879698 -66.779038 -338.25234 -389.56119 0 758100 -389.5623 -389.5623 -27.087803 -22.927247 -22.440856 -35.895305 -389.5623 0 758200 -389.56251 -389.56251 2.5161185 1.8852563 2.0757159 3.5873832 -389.56251 0 758300 -389.56251 -389.56251 1.5906953 0.05998199 2.8172748 1.894829 -389.56251 0 758400 -389.56252 -389.56252 1.1649415 0.64352843 0.75521944 2.0960766 -389.56252 0 758500 -389.56252 -389.56252 -1.1685333 -0.83651895 -1.2526872 -1.4163937 -389.56252 0 758600 -389.56252 -389.56252 -0.0254694 -0.010581627 -0.052703269 -0.013123304 -389.56252 0 758648 -389.56252 -389.56252 -0.05303403 -0.054709129 -0.051822601 -0.052570359 -389.56252 0 Loop time of 0.663201 on 1 procs for 570 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 = -389.561190666 -389.562521348 -389.562521348 Force two-norm initial, final = 0.443105 0.000154767 Force max component initial, final = 0.407319 6.58597e-05 Final line search alpha, max atom move = 1 6.58597e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55633 | 0.55633 | 0.55633 | 0.0 | 83.89 Neigh | 0.03055 | 0.03055 | 0.03055 | 0.0 | 4.61 Comm | 0.01894 | 0.01894 | 0.01894 | 0.0 | 2.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.11 Other | | 0.0565 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 758648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758648 -389.59765 -389.59765 -107.75753 -78.934634 -32.503802 -211.83416 -389.59765 0 758700 -389.59809 -389.59809 -1.6977466 7.274351 10.599063 -22.966654 -389.59809 0 758800 -389.59811 -389.59811 0.24010279 0.39126222 0.32418456 0.004861573 -389.59811 0 758900 -389.59811 -389.59811 0.45520765 0.69573204 -0.16970678 0.83959768 -389.59811 0 759000 -389.59811 -389.59811 0.027402368 0.15349449 0.13594142 -0.20722881 -389.59811 0 759100 -389.59811 -389.59811 0.0010939636 -0.054189276 0.0032093588 0.054261808 -389.59811 0 759200 -389.59811 -389.59811 1.9016899e-05 6.8743589e-05 0.00010241438 -0.00011410727 -389.59811 0 759243 -389.59811 -389.59811 -8.8867229e-06 8.5233188e-05 -0.00026962901 0.00015773566 -389.59811 0 Loop time of 0.673463 on 1 procs for 595 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 = -389.597647352 -389.598108802 -389.598108802 Force two-norm initial, final = 0.28072 4.17304e-07 Force max component initial, final = 0.255027 3.24538e-07 Final line search alpha, max atom move = 1 3.24538e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57008 | 0.57008 | 0.57008 | 0.0 | 84.65 Neigh | 0.025666 | 0.025666 | 0.025666 | 0.0 | 3.81 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 2.85 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.10 Other | | 0.05771 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 759243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759243 -389.6107 -389.6107 -44.896985 -46.324723 -1.5251266 -86.841106 -389.6107 0 759300 -389.61076 -389.61076 5.5070244 5.1238511 2.7070264 8.6901958 -389.61076 0 759400 -389.61077 -389.61077 -0.14204166 -0.16716176 0.20440312 -0.46336634 -389.61077 0 759500 -389.61077 -389.61077 -0.50857608 -0.64009012 -0.25816366 -0.62747446 -389.61077 0 759600 -389.61077 -389.61077 -0.016974643 -0.045627519 -0.062083699 0.056787288 -389.61077 0 759700 -389.61077 -389.61077 0.0001792097 -0.013187562 0.003304601 0.01042059 -389.61077 0 759800 -389.61077 -389.61077 3.3819357e-05 7.1766842e-05 3.0611564e-05 -9.203355e-07 -389.61077 0 759900 -389.61077 -389.61077 -8.0552446e-08 6.8130724e-07 -2.0300578e-07 -7.1995879e-07 -389.61077 0 760000 -389.61077 -389.61077 2.876199e-08 1.3186146e-07 -2.5442454e-08 -2.0133036e-08 -389.61077 0 760063 -389.61077 -389.61077 2.180987e-09 1.6399957e-09 6.3537467e-09 -1.4507814e-09 -389.61077 0 Loop time of 0.866849 on 1 procs for 820 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 = -389.610702142 -389.610766623 -389.610766623 Force two-norm initial, final = 0.120048 8.54858e-12 Force max component initial, final = 0.104533 7.64732e-12 Final line search alpha, max atom move = 1 7.64732e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75633 | 0.75633 | 0.75633 | 0.0 | 87.25 Neigh | 0.010918 | 0.010918 | 0.010918 | 0.0 | 1.26 Comm | 0.02361 | 0.02361 | 0.02361 | 0.0 | 2.72 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.10 Other | | 0.07496 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 760063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760063 -389.60263 -389.60263 14.78265 -9.3829888 24.007634 29.723304 -389.60263 0 760100 -389.60265 -389.60265 -1.4878349 -0.1433018 -1.1018552 -3.2183478 -389.60265 0 760200 -389.60265 -389.60265 -0.56299979 -0.98256741 -0.47361657 -0.2328154 -389.60265 0 760300 -389.60265 -389.60265 -0.49816149 -0.26164787 -0.24522223 -0.98761437 -389.60265 0 760400 -389.60265 -389.60265 -0.35859106 -0.21367112 -0.78284987 -0.079252189 -389.60265 0 760500 -389.60265 -389.60265 -0.00051237601 -0.0016294895 -0.0022705121 0.0023628735 -389.60265 0 760600 -389.60265 -389.60265 2.3737032e-05 1.4991672e-05 7.957105e-06 4.826232e-05 -389.60265 0 760660 -389.60265 -389.60265 -2.3441346e-05 -2.1826935e-05 -1.8998449e-05 -2.9498655e-05 -389.60265 0 Loop time of 0.666602 on 1 procs for 597 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 = -389.602634411 -389.602651818 -389.602651818 Force two-norm initial, final = 0.049214 5.10945e-08 Force max component initial, final = 0.0357765 3.55057e-08 Final line search alpha, max atom move = 1 3.55057e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58452 | 0.58452 | 0.58452 | 0.0 | 87.69 Neigh | 0.0038965 | 0.0038965 | 0.0038965 | 0.0 | 0.58 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 2.68 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.10 Other | | 0.05952 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 760660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760660 -389.57749 -389.57749 67.69131 26.987546 42.703979 133.3824 -389.57749 0 760700 -389.57767 -389.57767 4.1034345 4.0680709 3.8988701 4.3433624 -389.57767 0 760800 -389.57769 -389.57769 0.35178811 0.82022201 0.17240671 0.062735615 -389.57769 0 760900 -389.57769 -389.57769 0.27065891 0.15250522 0.46373726 0.19573425 -389.57769 0 761000 -389.57769 -389.57769 0.2618791 0.41694594 0.23145658 0.13723479 -389.57769 0 761100 -389.57769 -389.57769 0.0015805803 0.0019009884 0.0015178824 0.0013228702 -389.57769 0 761200 -389.57769 -389.57769 -8.9243238e-06 -8.2685709e-05 6.1002208e-05 -5.0894703e-06 -389.57769 0 761263 -389.57769 -389.57769 -9.2256839e-07 1.5396399e-06 -1.894146e-06 -2.4131991e-06 -389.57769 0 Loop time of 0.677275 on 1 procs for 603 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 = -389.577486612 -389.577688393 -389.577688393 Force two-norm initial, final = 0.176146 5.02179e-09 Force max component initial, final = 0.160549 2.90457e-09 Final line search alpha, max atom move = 1 2.90457e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57809 | 0.57809 | 0.57809 | 0.0 | 85.35 Neigh | 0.020548 | 0.020548 | 0.020548 | 0.0 | 3.03 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 2.84 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.11 Other | | 0.0585 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 Neighbor list builds = 43 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 : 761263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761263 -389.54044 -389.54044 111.03033 58.996595 53.575966 220.51842 -389.54044 0 761300 -389.54089 -389.54089 -0.43351466 -0.13819052 3.1632988 -4.3256522 -389.54089 0 761400 -389.54095 -389.54095 1.6994665 1.0694915 1.119775 2.909133 -389.54095 0 761500 -389.54095 -389.54095 0.5321141 0.33678501 1.0693616 0.19019572 -389.54095 0 761600 -389.54095 -389.54095 0.11449172 0.20416452 0.12282204 0.016488607 -389.54095 0 761700 -389.54095 -389.54095 0.0013772719 -0.0032235583 -0.015711265 0.02306664 -389.54095 0 761800 -389.54095 -389.54095 0.0042296474 0.004676503 0.0040294807 0.0039829585 -389.54095 0 761900 -389.54095 -389.54095 1.615004e-05 3.042387e-05 -1.8626859e-05 3.6653108e-05 -389.54095 0 762000 -389.54095 -389.54095 9.834952e-08 3.0738314e-07 1.9281289e-07 -2.0514747e-07 -389.54095 0 762100 -389.54095 -389.54095 9.3793726e-09 8.2915186e-09 4.8630343e-08 -2.8783744e-08 -389.54095 0 762187 -389.54095 -389.54095 2.0676841e-09 2.0281749e-09 2.0241449e-09 2.1507324e-09 -389.54095 0 Loop time of 0.990226 on 1 procs for 924 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 = -389.540437865 -389.540945751 -389.540945751 Force two-norm initial, final = 0.288315 4.58336e-12 Force max component initial, final = 0.265457 2.58882e-12 Final line search alpha, max atom move = 1 2.58882e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84827 | 0.84827 | 0.84827 | 0.0 | 85.66 Neigh | 0.02847 | 0.02847 | 0.02847 | 0.0 | 2.88 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.80 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.10 Other | | 0.08455 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 762187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762187 -389.49711 -389.49711 142.33032 83.168742 56.337211 287.485 -389.49711 0 762200 -389.49769 -389.49769 -0.11761513 8.1988834 0.38791669 -8.9396455 -389.49769 0 762300 -389.49794 -389.49794 2.5278418 2.5078607 2.5996885 2.4759761 -389.49794 0 762400 -389.49794 -389.49794 -0.0019338761 0.022597022 -0.14455624 0.11615759 -389.49794 0 762500 -389.49794 -389.49794 0.017624185 -0.013540271 0.02057933 0.045833496 -389.49794 0 762600 -389.49794 -389.49794 -0.014824502 -0.041366666 -0.039748853 0.036642015 -389.49794 0 762657 -389.49794 -389.49794 4.0567556e-05 0.0010164127 -0.00042204573 -0.00047266429 -389.49794 0 Loop time of 0.549523 on 1 procs for 470 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 = -389.49711391 -389.497943548 -389.497943548 Force two-norm initial, final = 0.373432 1.469e-06 Force max component initial, final = 0.346124 1.22397e-06 Final line search alpha, max atom move = 1 1.22397e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45357 | 0.45357 | 0.45357 | 0.0 | 82.54 Neigh | 0.032684 | 0.032684 | 0.032684 | 0.0 | 5.95 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 2.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.09 Other | | 0.04629 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 68 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 : 762657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762657 -389.45289 -389.45289 160.78681 97.712968 53.470347 331.17711 -389.45289 0 762700 -389.45387 -389.45387 -9.5413396 -10.537407 -7.3114395 -10.775172 -389.45387 0 762800 -389.45396 -389.45396 0.49577547 0.53464938 0.55517956 0.39749747 -389.45396 0 762900 -389.45396 -389.45396 0.0097612486 0.13308764 -0.19447758 0.090673683 -389.45396 0 763000 -389.45396 -389.45396 0.22620519 0.20570324 0.2072086 0.26570374 -389.45396 0 763043 -389.45396 -389.45396 0.018322851 0.016576612 0.019923521 0.018468421 -389.45396 0 Loop time of 0.453961 on 1 procs for 386 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 = -389.452894159 -389.453962079 -389.453962079 Force two-norm initial, final = 0.427494 3.85911e-05 Force max component initial, final = 0.398811 2.40022e-05 Final line search alpha, max atom move = 1 2.40022e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37027 | 0.37027 | 0.37027 | 0.0 | 81.56 Neigh | 0.031703 | 0.031703 | 0.031703 | 0.0 | 6.98 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 2.97 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.09 Other | | 0.03797 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 763043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763043 -389.41233 -389.41233 166.95211 101.64646 47.781174 351.42871 -389.41233 0 763100 -389.41341 -389.41341 4.5161407 0.14638712 -0.84992012 14.251955 -389.41341 0 763200 -389.41349 -389.41349 0.50095098 -3.521994 4.4359591 0.58888784 -389.41349 0 763300 -389.41349 -389.41349 -0.4214129 0.675989 -2.5868146 0.64658686 -389.41349 0 763400 -389.41349 -389.41349 -2.8609823 -4.2065454 -0.64760257 -3.728799 -389.41349 0 763500 -389.41349 -389.41349 0.00045725329 -0.011613652 0.005927372 0.0070580403 -389.41349 0 763600 -389.41349 -389.41349 8.8193214e-05 -0.00070927354 0.0003716094 0.00060224377 -389.41349 0 763700 -389.41349 -389.41349 3.5635489e-06 -2.6198725e-05 9.3103119e-06 2.7579059e-05 -389.41349 0 763800 -389.41349 -389.41349 -1.3179138e-10 1.420629e-08 -1.2117434e-09 -1.3389921e-08 -389.41349 0 763819 -389.41349 -389.41349 1.9939265e-08 3.1459441e-07 1.9019394e-08 -2.7379601e-07 -389.41349 0 Loop time of 0.894842 on 1 procs for 776 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 = -389.412333805 -389.413489091 -389.413489091 Force two-norm initial, final = 0.450382 5.04749e-10 Force max component initial, final = 0.423302 3.79018e-10 Final line search alpha, max atom move = 1 3.79018e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75195 | 0.75195 | 0.75195 | 0.0 | 84.03 Neigh | 0.038933 | 0.038933 | 0.038933 | 0.0 | 4.35 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 2.89 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.07707 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 763819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763819 -389.37876 -389.37876 159.87604 92.312424 40.402869 346.91282 -389.37876 0 763900 -389.37978 -389.37978 16.252556 33.815158 20.058043 -5.115533 -389.37978 0 764000 -389.37982 -389.37982 0.15075638 -0.098409075 0.25394024 0.29673799 -389.37982 0 764100 -389.37982 -389.37982 -0.0076864799 -0.093032529 0.014149124 0.055823966 -389.37982 0 764200 -389.37982 -389.37982 0.00081702045 0.0018840354 0.0011343805 -0.00056735452 -389.37982 0 764300 -389.37982 -389.37982 1.1935043e-05 6.7526518e-05 0.00013066614 -0.00016238753 -389.37982 0 764400 -389.37982 -389.37982 1.3342344e-07 -2.3098648e-07 -1.2221629e-06 1.8534197e-06 -389.37982 0 764500 -389.37982 -389.37982 1.7755776e-09 4.6023336e-09 -7.6825173e-09 8.4069164e-09 -389.37982 0 764556 -389.37982 -389.37982 -9.7960326e-09 -1.4563376e-08 -1.2018185e-08 -2.806537e-09 -389.37982 0 Loop time of 0.832085 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378763102 -389.37981935 -389.37981935 Force two-norm initial, final = 0.439982 2.30656e-11 Force max component initial, final = 0.417975 1.75504e-11 Final line search alpha, max atom move = 1 1.75504e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70643 | 0.70643 | 0.70643 | 0.0 | 84.90 Neigh | 0.029138 | 0.029138 | 0.029138 | 0.0 | 3.50 Comm | 0.023813 | 0.023813 | 0.023813 | 0.0 | 2.86 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.10 Other | | 0.07175 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 764556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764556 -389.35407 -389.35407 141.44862 70.6547 33.473946 320.21721 -389.35407 0 764600 -389.35475 -389.35475 -10.116385 -22.388905 2.5290545 -10.489305 -389.35475 0 764700 -389.35488 -389.35488 3.103301 5.8454215 6.099087 -2.6346055 -389.35488 0 764800 -389.35488 -389.35488 1.926619 -0.51690986 2.0333989 4.2633679 -389.35488 0 764900 -389.35488 -389.35488 0.66805162 -0.4877629 1.6159591 0.87595866 -389.35488 0 765000 -389.35488 -389.35488 0.030678915 0.036735275 -0.090313553 0.14561502 -389.35488 0 765100 -389.35488 -389.35488 0.013491296 -0.012719979 0.071283355 -0.018089488 -389.35488 0 765200 -389.35488 -389.35488 -0.031657836 -0.061882717 -0.0036543862 -0.029436406 -389.35488 0 765300 -389.35488 -389.35488 -4.8645313e-05 -0.016256904 0.0074810434 0.0086299245 -389.35488 0 765400 -389.35488 -389.35488 -3.8261293e-06 -1.1428063e-05 -8.853372e-06 8.8030474e-06 -389.35488 0 765500 -389.35488 -389.35488 -3.6543863e-07 8.7089801e-07 1.4672807e-06 -3.4344946e-06 -389.35488 0 765600 -389.35488 -389.35488 -8.0691629e-12 2.2952584e-09 2.7370506e-09 -5.0565165e-09 -389.35488 0 765616 -389.35488 -389.35488 -4.0460552e-09 -3.6222259e-09 -5.6143019e-09 -2.9016377e-09 -389.35488 0 Loop time of 1.17553 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 = energy tolerance Energy initial, next-to-last, final = -389.354071102 -389.354884748 -389.354884748 Force two-norm initial, final = 0.400479 1.18231e-11 Force max component initial, final = 0.385913 6.76896e-12 Final line search alpha, max atom move = 1 6.76896e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99659 | 0.99659 | 0.99659 | 0.0 | 84.78 Neigh | 0.044262 | 0.044262 | 0.044262 | 0.0 | 3.77 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 2.84 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.10 Other | | 0.09992 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 85 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 : 765616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765616 -389.33897 -389.33897 116.70973 42.044271 29.932443 278.15248 -389.33897 0 765700 -389.33948 -389.33948 -5.5759416 0.024929521 -7.3434962 -9.409258 -389.33948 0 765800 -389.33949 -389.33949 -2.0757733 -2.0903853 -2.9051614 -1.2317733 -389.33949 0 765900 -389.33949 -389.33949 -2.2855524 -1.9707894 -3.2641572 -1.6217107 -389.33949 0 766000 -389.33949 -389.33949 0.24245736 0.30265029 -0.26825484 0.69297664 -389.33949 0 766100 -389.3395 -389.3395 0.011255661 -0.0092509437 -0.011257092 0.054275017 -389.3395 0 766200 -389.3395 -389.3395 0.042076509 0.026471576 0.047706618 0.052051332 -389.3395 0 766300 -389.3395 -389.3395 0.0073694916 0.016789339 0.0058024858 -0.00048335021 -389.3395 0 766309 -389.3395 -389.3395 -0.0017862094 0.0046275946 -0.0037407322 -0.0062454906 -389.3395 0 Loop time of 0.775217 on 1 procs for 693 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 = -389.338965464 -389.339495177 -389.339495177 Force two-norm initial, final = 0.342899 1.62213e-05 Force max component initial, final = 0.335298 7.52754e-06 Final line search alpha, max atom move = 1 7.52754e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66174 | 0.66174 | 0.66174 | 0.0 | 85.36 Neigh | 0.022927 | 0.022927 | 0.022927 | 0.0 | 2.96 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 2.82 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.10 Other | | 0.0678 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 46 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 : 766309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766309 -389.33333 -389.33333 87.815922 9.2753746 28.980951 225.19144 -389.33333 0 766400 -389.33361 -389.33361 -0.53186089 0.13571108 1.134561 -2.8658548 -389.33361 0 766500 -389.33362 -389.33362 0.14741298 -0.045741777 0.6875352 -0.19955447 -389.33362 0 766600 -389.33362 -389.33362 0.01796996 0.071251304 0.05560839 -0.072949814 -389.33362 0 766700 -389.33362 -389.33362 0.034776245 0.06109976 0.026467458 0.016761517 -389.33362 0 766800 -389.33362 -389.33362 5.4585524e-05 -0.00016267653 0.00013795468 0.00018847842 -389.33362 0 766900 -389.33362 -389.33362 4.2927591e-07 6.9548322e-06 -4.077845e-06 -1.5891595e-06 -389.33362 0 767000 -389.33362 -389.33362 1.2832552e-08 2.7119568e-08 6.5401772e-09 4.8379096e-09 -389.33362 0 767006 -389.33362 -389.33362 1.6322226e-08 1.7710598e-08 2.0933957e-08 1.0322123e-08 -389.33362 0 Loop time of 0.774724 on 1 procs for 697 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 = -389.333329122 -389.333621759 -389.333621759 Force two-norm initial, final = 0.275163 5.9128e-11 Force max component initial, final = 0.271511 2.52456e-11 Final line search alpha, max atom move = 1 2.52456e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65376 | 0.65376 | 0.65376 | 0.0 | 84.39 Neigh | 0.030887 | 0.030887 | 0.030887 | 0.0 | 3.99 Comm | 0.022321 | 0.022321 | 0.022321 | 0.0 | 2.88 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.10 Other | | 0.06681 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 767006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767006 -389.33645 -389.33645 57.013322 -24.359988 28.993625 166.40633 -389.33645 0 767100 -389.33661 -389.33661 4.2304882 3.9038715 5.0979318 3.6896613 -389.33661 0 767200 -389.33661 -389.33661 -0.078247514 -0.28387003 0.059984443 -0.010856956 -389.33661 0 767300 -389.33661 -389.33661 -0.55804236 -1.1243849 -0.26605662 -0.28368559 -389.33661 0 767400 -389.33661 -389.33661 0.0047195344 0.00050917813 0.009931766 0.0037176589 -389.33661 0 767500 -389.33661 -389.33661 -0.00032564172 -0.00038779954 -0.00065314082 6.4015205e-05 -389.33661 0 767530 -389.33661 -389.33661 -2.7442616e-06 3.5867715e-06 4.0776892e-06 -1.5897245e-05 -389.33661 0 Loop time of 0.55417 on 1 procs for 524 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 = -389.336449709 -389.336606607 -389.336606607 Force two-norm initial, final = 0.207647 2.05943e-07 Force max component initial, final = 0.200664 4.92364e-08 Final line search alpha, max atom move = 1 4.92364e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46982 | 0.46982 | 0.46982 | 0.0 | 84.78 Neigh | 0.019858 | 0.019858 | 0.019858 | 0.0 | 3.58 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 2.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.10 Other | | 0.04816 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 41 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 : 767530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767530 -389.34713 -389.34713 27.274668 -54.369638 29.008806 107.18484 -389.34713 0 767600 -389.34726 -389.34726 1.0832288 0.54717369 2.0084327 0.69408009 -389.34726 0 767700 -389.34726 -389.34726 0.21048186 0.20206009 0.52593475 -0.096549273 -389.34726 0 767800 -389.34726 -389.34726 0.16392981 0.24855598 0.32059748 -0.077364028 -389.34726 0 767900 -389.34726 -389.34726 -0.0036991461 0.0071013315 0.0146116 -0.03281037 -389.34726 0 768000 -389.34726 -389.34726 0.0003028601 0.001172319 -0.0068430047 0.006579266 -389.34726 0 768050 -389.34726 -389.34726 -0.00014733738 -0.00015872148 -0.00017752106 -0.00010576961 -389.34726 0 Loop time of 0.551741 on 1 procs for 520 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 = -389.347133731 -389.347259563 -389.347259563 Force two-norm initial, final = 0.15374 4.09964e-07 Force max component initial, final = 0.129262 2.14089e-07 Final line search alpha, max atom move = 1 2.14089e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47853 | 0.47853 | 0.47853 | 0.0 | 86.73 Neigh | 0.0095382 | 0.0095382 | 0.0095382 | 0.0 | 1.73 Comm | 0.015299 | 0.015299 | 0.015299 | 0.0 | 2.77 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.10 Other | | 0.04772 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 768050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768050 -389.36364 -389.36364 1.7871828 -76.310355 29.105733 52.566171 -389.36364 0 768100 -389.36379 -389.36379 0.1710115 1.0200058 -0.085375589 -0.42159575 -389.36379 0 768200 -389.3638 -389.3638 0.066922841 0.04850409 0.099285575 0.052978859 -389.3638 0 768300 -389.3638 -389.3638 0.040447573 0.067433957 -0.067504328 0.12141309 -389.3638 0 768400 -389.3638 -389.3638 0.0064932694 0.0089014508 0.0074040328 0.0031743247 -389.3638 0 768500 -389.3638 -389.3638 -3.1403263e-07 2.4480662e-06 1.8818255e-06 -5.2719896e-06 -389.3638 0 768600 -389.3638 -389.3638 2.0768774e-07 1.8776397e-07 2.4481023e-07 1.9048904e-07 -389.3638 0 768606 -389.3638 -389.3638 2.3520392e-08 2.8347587e-08 2.4079655e-08 1.8133934e-08 -389.3638 0 Loop time of 0.591022 on 1 procs for 556 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 = -389.363638912 -389.363795117 -389.363795117 Force two-norm initial, final = 0.125873 5.91797e-11 Force max component initial, final = 0.0920319 3.41924e-11 Final line search alpha, max atom move = 1 3.41924e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51397 | 0.51397 | 0.51397 | 0.0 | 86.96 Neigh | 0.0064573 | 0.0064573 | 0.0064573 | 0.0 | 1.09 Comm | 0.016791 | 0.016791 | 0.016791 | 0.0 | 2.84 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.05308 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 768606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768606 -389.38355 -389.38355 -18.254947 -89.270698 28.592809 5.9130474 -389.38355 0 768700 -389.38374 -389.38374 0.28659727 0.37577977 0.20282986 0.28118217 -389.38374 0 768800 -389.38374 -389.38374 0.0036498687 0.0010782506 0.0088224934 0.001048862 -389.38374 0 768900 -389.38374 -389.38374 0.00012244481 1.3582084e-05 -0.0009157563 0.0012695086 -389.38374 0 768989 -389.38374 -389.38374 5.1946145e-10 -4.5935396e-06 2.0325325e-05 -1.5730227e-05 -389.38374 0 Loop time of 0.409271 on 1 procs for 383 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383548353 -389.383738949 -389.383738949 Force two-norm initial, final = 0.123741 6.61285e-08 Force max component initial, final = 0.107662 2.45096e-08 Final line search alpha, max atom move = 1 2.45096e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35732 | 0.35732 | 0.35732 | 0.0 | 87.31 Neigh | 0.0031533 | 0.0031533 | 0.0031533 | 0.0 | 0.77 Comm | 0.011267 | 0.011267 | 0.011267 | 0.0 | 2.75 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.11 Other | | 0.03702 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 768989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768989 -389.40373 -389.40373 -31.104629 -92.540461 28.210446 -28.983873 -389.40373 0 769000 -389.4039 -389.4039 5.8158676 7.4368765 4.1467526 5.8639737 -389.4039 0 769100 -389.40392 -389.40392 0.0015993065 0.0014745005 -0.02026585 0.023589269 -389.40392 0 769200 -389.40392 -389.40392 -0.039340513 -0.043258445 -0.018248178 -0.056514916 -389.40392 0 769300 -389.40392 -389.40392 -0.00010213292 -0.00026418433 -7.8878237e-05 3.6663804e-05 -389.40392 0 769400 -389.40392 -389.40392 1.7753892e-06 1.6088812e-06 2.4555527e-06 1.2617336e-06 -389.40392 0 769500 -389.40392 -389.40392 3.3959174e-09 3.4579821e-09 -1.4230178e-09 8.152788e-09 -389.40392 0 769514 -389.40392 -389.40392 1.568239e-08 1.1077866e-08 2.5586522e-08 1.0382781e-08 -389.40392 0 Loop time of 0.556773 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403729084 -389.403915416 -389.403915416 Force two-norm initial, final = 0.130572 3.67531e-11 Force max component initial, final = 0.111601 3.08519e-11 Final line search alpha, max atom move = 1 3.08519e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48903 | 0.48903 | 0.48903 | 0.0 | 87.83 Neigh | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.17 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 2.74 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.10 Other | | 0.05081 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 769514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769514 -389.42048 -389.42048 -32.804045 -82.809855 30.27488 -45.877159 -389.42048 0 769600 -389.42061 -389.42061 1.5276771 2.3888608 4.0732484 -1.8790778 -389.42061 0 769700 -389.42061 -389.42061 0.25600094 0.0020151871 0.17563637 0.59035126 -389.42061 0 769800 -389.42061 -389.42061 0.30383006 0.2691575 -0.15970153 0.80203421 -389.42061 0 769900 -389.42061 -389.42061 0.11244335 0.085099707 0.26788446 -0.01565413 -389.42061 0 769952 -389.42061 -389.42061 0.02007745 0.017925495 0.012601529 0.029705326 -389.42061 0 Loop time of 0.447137 on 1 procs for 438 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 = -389.420484858 -389.420613008 -389.420613008 Force two-norm initial, final = 0.125401 4.55255e-05 Force max component initial, final = 0.0998601 3.58209e-05 Final line search alpha, max atom move = 1 3.58209e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39392 | 0.39392 | 0.39392 | 0.0 | 88.10 Neigh | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.17 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 2.72 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03972 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 769952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769952 -389.42984 -389.42984 -22.6487 -61.847776 36.714718 -42.813041 -389.42984 0 770000 -389.42988 -389.42988 2.7817366 2.7672605 3.5256374 2.0523119 -389.42988 0 770100 -389.42988 -389.42988 -0.059053419 -0.050065189 -0.060851505 -0.066243562 -389.42988 0 770200 -389.42988 -389.42988 -0.026668557 -0.02775974 -0.02680839 -0.02543754 -389.42988 0 770300 -389.42988 -389.42988 -0.0016564607 -0.0015079023 -0.0027073049 -0.00075417505 -389.42988 0 770400 -389.42988 -389.42988 -3.8595168e-06 6.5537995e-06 9.4834677e-06 -2.7615818e-05 -389.42988 0 770500 -389.42988 -389.42988 -3.7562405e-07 -3.3101228e-07 -4.1930892e-07 -3.7655095e-07 -389.42988 0 770583 -389.42988 -389.42988 -1.2579061e-09 4.2457922e-09 -3.8568788e-10 -7.6338225e-09 -389.42988 0 Loop time of 0.671103 on 1 procs for 631 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 = -389.429838282 -389.429883969 -389.429883969 Force two-norm initial, final = 0.102743 1.33895e-11 Force max component initial, final = 0.0745778 9.20512e-12 Final line search alpha, max atom move = 1 9.20512e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58461 | 0.58461 | 0.58461 | 0.0 | 87.11 Neigh | 0.0065711 | 0.0065711 | 0.0065711 | 0.0 | 0.98 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 2.78 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.10 Other | | 0.06046 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 770583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770583 -389.42797 -389.42797 -2.5473164 -35.122601 47.736547 -20.255896 -389.42797 0 770600 -389.42798 -389.42798 4.3513587 5.9972651 0.79642339 6.2603876 -389.42798 0 770700 -389.42798 -389.42798 -0.005892569 -0.0079095538 -0.0050421506 -0.0047260027 -389.42798 0 770800 -389.42798 -389.42798 -0.0013864165 -0.0011361315 -0.0018338245 -0.0011892934 -389.42798 0 770900 -389.42798 -389.42798 -2.2420611e-05 5.070399e-05 -1.7156517e-05 -0.00010080931 -389.42798 0 771000 -389.42798 -389.42798 -1.1236236e-09 -4.3073505e-07 7.0734979e-07 -2.7998561e-07 -389.42798 0 771100 -389.42798 -389.42798 8.4215915e-09 1.7774327e-08 5.8064936e-09 1.6839542e-09 -389.42798 0 771113 -389.42798 -389.42798 -5.2265087e-09 -7.3425999e-09 1.8753827e-10 -8.5244645e-09 -389.42798 0 Loop time of 0.521344 on 1 procs for 530 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 = -389.427968679 -389.427976148 -389.427976148 Force two-norm initial, final = 0.0757976 1.52192e-11 Force max component initial, final = 0.0575598 1.02789e-11 Final line search alpha, max atom move = 1 1.02789e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46077 | 0.46077 | 0.46077 | 0.0 | 88.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014062 | 0.014062 | 0.014062 | 0.0 | 2.70 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.10 Other | | 0.04586 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 771113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771113 -389.41175 -389.41175 24.899022 -9.2209075 63.161413 20.756561 -389.41175 0 771200 -389.41186 -389.41186 1.2366383 2.5113306 1.6225194 -0.42393523 -389.41186 0 771300 -389.41186 -389.41186 0.16325341 0.20750111 0.30325673 -0.020997612 -389.41186 0 771400 -389.41186 -389.41186 0.023014064 0.010700932 0.025406556 0.032934705 -389.41186 0 771500 -389.41186 -389.41186 0.0020560862 0.0053537552 0.021441022 -0.020626518 -389.41186 0 771600 -389.41186 -389.41186 -8.9141864e-08 1.3225414e-06 -3.5627516e-06 1.9727846e-06 -389.41186 0 771700 -389.41186 -389.41186 9.6617697e-07 6.9390649e-07 1.3015131e-06 9.0311134e-07 -389.41186 0 771760 -389.41186 -389.41186 -1.9287304e-09 -1.8448446e-09 -2.5472825e-09 -1.3940642e-09 -389.41186 0 Loop time of 0.684666 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411754122 -389.411861302 -389.411861302 Force two-norm initial, final = 0.0887547 5.74482e-12 Force max component initial, final = 0.0761585 3.07132e-12 Final line search alpha, max atom move = 1 3.07132e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60137 | 0.60137 | 0.60137 | 0.0 | 87.83 Neigh | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.22 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.10 Other | | 0.06198 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 771760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771760 -389.37932 -389.37932 56.630669 8.84351 82.364443 78.684055 -389.37932 0 771800 -389.37976 -389.37976 9.6941168 13.243684 5.8283051 10.010361 -389.37976 0 771900 -389.37978 -389.37978 -0.0072808803 0.0020310191 -0.049301681 0.025428021 -389.37978 0 772000 -389.37978 -389.37978 -0.00012406017 -0.0014524616 0.00019220997 0.00088807115 -389.37978 0 772100 -389.37978 -389.37978 -5.4182944e-05 -4.7785529e-05 -6.2160734e-05 -5.2602568e-05 -389.37978 0 772200 -389.37978 -389.37978 -4.2593569e-09 1.3172795e-07 9.0125642e-08 -2.3463166e-07 -389.37978 0 772299 -389.37978 -389.37978 1.1498533e-09 1.7948134e-09 1.9549489e-09 -3.0020237e-10 -389.37978 0 Loop time of 0.576042 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 = -389.379321483 -389.379776298 -389.379776298 Force two-norm initial, final = 0.155123 3.7716e-12 Force max component initial, final = 0.0993174 2.35733e-12 Final line search alpha, max atom move = 1 2.35733e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49478 | 0.49478 | 0.49478 | 0.0 | 85.89 Neigh | 0.013737 | 0.013737 | 0.013737 | 0.0 | 2.38 Comm | 0.016146 | 0.016146 | 0.016146 | 0.0 | 2.80 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.05075 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 28 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 : 772299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772299 -389.33057 -389.33057 94.056696 22.990049 104.49456 154.68548 -389.33057 0 772300 -389.33059 -389.33059 -53.798138 -96.99918 -47.167342 -17.227894 -389.33059 0 772400 -389.33175 -389.33175 -0.54803126 -2.7303513 0.52228942 0.56396809 -389.33175 0 772500 -389.33175 -389.33175 0.060648114 -0.49955665 0.37787045 0.30363054 -389.33175 0 772600 -389.33175 -389.33175 -0.0018740596 -0.0027947052 -0.00068886304 -0.0021386106 -389.33175 0 772700 -389.33175 -389.33175 -0.0040402259 -0.0053306186 -0.0016181226 -0.0051719365 -389.33175 0 772800 -389.33175 -389.33175 5.3541666e-06 -3.7210583e-05 7.0210456e-05 -1.6937373e-05 -389.33175 0 772900 -389.33175 -389.33175 -8.3086703e-08 -6.7041898e-08 7.4817973e-08 -2.5703618e-07 -389.33175 0 772985 -389.33175 -389.33175 8.8959403e-09 7.0055523e-09 9.6877997e-09 9.9944688e-09 -389.33175 0 Loop time of 0.740482 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330568385 -389.331751722 -389.331751722 Force two-norm initial, final = 0.251738 2.00092e-11 Force max component initial, final = 0.186544 1.20531e-11 Final line search alpha, max atom move = 1 1.20531e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63688 | 0.63688 | 0.63688 | 0.0 | 86.01 Neigh | 0.015099 | 0.015099 | 0.015099 | 0.0 | 2.04 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 2.82 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.11 Other | | 0.0667 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 772985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772985 -389.26772 -389.26772 142.88418 51.610279 128.05261 248.98966 -389.26772 0 773000 -389.26987 -389.26987 -37.047796 -15.968052 -59.562982 -35.612354 -389.26987 0 773100 -389.27017 -389.27017 1.090219 1.0788308 1.1243943 1.0674318 -389.27017 0 773200 -389.27018 -389.27018 -0.40074425 -0.51635011 -0.61420332 -0.071679322 -389.27018 0 773300 -389.27018 -389.27018 0.00082624094 0.0084804317 0.0098961921 -0.015897901 -389.27018 0 773400 -389.27018 -389.27018 0.00015556597 0.00021446397 0.000272087 -1.9853063e-05 -389.27018 0 773500 -389.27018 -389.27018 -7.3845718e-08 -7.5231687e-08 -8.0988769e-08 -6.5316697e-08 -389.27018 0 773532 -389.27018 -389.27018 -2.6949779e-11 3.4575781e-09 -3.1335344e-09 -4.0489295e-10 -389.27018 0 Loop time of 0.609973 on 1 procs for 547 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 = -389.267718198 -389.270176165 -389.270176165 Force two-norm initial, final = 0.374251 9.63128e-12 Force max component initial, final = 0.300327 4.17241e-12 Final line search alpha, max atom move = 1 4.17241e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51401 | 0.51401 | 0.51401 | 0.0 | 84.27 Neigh | 0.024564 | 0.024564 | 0.024564 | 0.0 | 4.03 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 2.92 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.09 Other | | 0.05291 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 773532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773532 -389.19586 -389.19586 201.25821 98.716117 150.39081 354.66769 -389.19586 0 773600 -389.20014 -389.20014 4.415074 5.0792547 3.8793296 4.2866378 -389.20014 0 773700 -389.20024 -389.20024 -10.475459 -4.2480613 -20.34258 -6.8357352 -389.20024 0 773800 -389.20025 -389.20025 0.37472561 0.9959328 -0.52372398 0.65196802 -389.20025 0 773900 -389.20025 -389.20025 -0.018426867 -0.49725858 0.093064477 0.3489135 -389.20025 0 774000 -389.20025 -389.20025 0.0025443706 0.0060414405 -0.012463188 0.01405486 -389.20025 0 774100 -389.20025 -389.20025 0.001092312 -0.012650703 0.010834603 0.0050930367 -389.20025 0 774200 -389.20025 -389.20025 4.2641098e-05 0.00029715115 -0.00015879384 -1.0434011e-05 -389.20025 0 774300 -389.20025 -389.20025 2.3576367e-05 2.2821487e-05 2.5872207e-05 2.2035405e-05 -389.20025 0 774400 -389.20025 -389.20025 -1.6645743e-09 4.594314e-09 1.2279761e-08 -2.1867798e-08 -389.20025 0 774500 -389.20025 -389.20025 -4.8721785e-09 -3.8482331e-09 -4.8153331e-09 -5.9529693e-09 -389.20025 0 774512 -389.20025 -389.20025 -2.593414e-09 -3.4948387e-09 -2.8194968e-09 -1.4659066e-09 -389.20025 0 Loop time of 1.06289 on 1 procs for 980 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 = -389.19586416 -389.200250963 -389.200250963 Force two-norm initial, final = 0.51495 7.58177e-12 Force max component initial, final = 0.427923 4.21935e-12 Final line search alpha, max atom move = 1 4.21935e-12 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89452 | 0.89452 | 0.89452 | 0.0 | 84.16 Neigh | 0.045186 | 0.045186 | 0.045186 | 0.0 | 4.25 Comm | 0.030567 | 0.030567 | 0.030567 | 0.0 | 2.88 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.09 Other | | 0.09136 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 92 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 : 774512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774512 -389.12298 -389.12298 262.83343 159.79315 167.87288 460.83424 -389.12298 0 774600 -389.12981 -389.12981 -15.976665 -16.893255 -1.3770212 -29.659719 -389.12981 0 774700 -389.12986 -389.12986 1.5281135 -0.54125192 2.8138599 2.3117326 -389.12986 0 774800 -389.12986 -389.12986 2.41061 4.2451821 3.0846376 -0.097989675 -389.12986 0 774900 -389.12987 -389.12987 0.91821814 3.9549332 0.27122627 -1.4715051 -389.12987 0 775000 -389.12987 -389.12987 0.13600803 0.51847854 -0.12154426 0.011089807 -389.12987 0 775100 -389.12987 -389.12987 0.12472247 0.33552483 0.14651837 -0.10787581 -389.12987 0 775200 -389.12987 -389.12987 0.038741797 0.048670925 0.060943273 0.0066111938 -389.12987 0 775300 -389.12987 -389.12987 0.00067249863 0.00072699728 0.00067108277 0.00061941583 -389.12987 0 775400 -389.12987 -389.12987 1.5859397e-07 -9.8887095e-08 5.9246188e-07 -1.7792878e-08 -389.12987 0 775500 -389.12987 -389.12987 2.6581558e-08 -1.5154501e-07 1.386087e-08 2.1742881e-07 -389.12987 0 775552 -389.12987 -389.12987 4.571006e-10 -6.4857845e-10 -1.2641003e-09 3.2839805e-09 -389.12987 0 Loop time of 1.17721 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122984198 -389.129866326 -389.129866326 Force two-norm initial, final = 0.660067 7.57113e-12 Force max component initial, final = 0.556268 3.96406e-12 Final line search alpha, max atom move = 1 3.96406e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99708 | 0.99708 | 0.99708 | 0.0 | 84.70 Neigh | 0.041568 | 0.041568 | 0.041568 | 0.0 | 3.53 Comm | 0.034127 | 0.034127 | 0.034127 | 0.0 | 2.90 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.10 Other | | 0.103 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 88 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 : 775552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775552 -389.05894 -389.05894 319.3475 228.33822 176.40008 553.30421 -389.05894 0 775600 -389.06803 -389.06803 22.351196 98.346799 11.61628 -42.909493 -389.06803 0 775700 -389.06839 -389.06839 -1.1103572 -4.0530808 -3.0546659 3.7766751 -389.06839 0 775800 -389.0684 -389.0684 0.10573353 0.095854345 0.065855293 0.15549096 -389.0684 0 775900 -389.0684 -389.0684 0.25817078 0.16241495 0.11946382 0.49263359 -389.0684 0 776000 -389.0684 -389.0684 -0.00043940125 0.0026036521 -0.001516681 -0.0024051749 -389.0684 0 776100 -389.0684 -389.0684 -3.0023391e-06 -0.00018486449 7.0671583e-05 0.00010518589 -389.0684 0 776200 -389.0684 -389.0684 4.13786e-05 3.6203113e-05 5.0796797e-05 3.7135889e-05 -389.0684 0 776300 -389.0684 -389.0684 -2.4626347e-07 -6.4028493e-07 -2.0116041e-07 1.0265492e-07 -389.0684 0 776400 -389.0684 -389.0684 -2.0040839e-08 -2.9866663e-08 -2.2885093e-08 -7.370762e-09 -389.0684 0 776492 -389.0684 -389.0684 -1.2226014e-09 -1.0316492e-09 -1.2624756e-09 -1.3736793e-09 -389.0684 0 Loop time of 1.04938 on 1 procs for 940 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 = -389.058940073 -389.068401557 -389.068401557 Force two-norm initial, final = 0.790938 3.55578e-12 Force max component initial, final = 0.668306 1.65921e-12 Final line search alpha, max atom move = 1 1.65921e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87297 | 0.87297 | 0.87297 | 0.0 | 83.19 Neigh | 0.056093 | 0.056093 | 0.056093 | 0.0 | 5.35 Comm | 0.030587 | 0.030587 | 0.030587 | 0.0 | 2.91 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.10 Other | | 0.08851 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776492 -389.01302 -389.01302 360.20017 293.35588 172.49176 614.75286 -389.01302 0 776500 -389.0198 -389.0198 595.23575 476.60519 809.93414 499.16793 -389.0198 0 776600 -389.02404 -389.02404 8.2790871 8.1240145 8.6424293 8.0708176 -389.02404 0 776700 -389.02412 -389.02412 0.59935755 0.65195537 0.36278636 0.78333093 -389.02412 0 776800 -389.02413 -389.02413 -0.00048084993 0.013587382 -0.012401752 -0.0026281803 -389.02413 0 776900 -389.02413 -389.02413 -1.2855161e-05 3.2476103e-05 -1.3587026e-05 -5.7454558e-05 -389.02413 0 777000 -389.02413 -389.02413 -3.7059995e-08 8.335294e-06 -7.677373e-06 -7.6910102e-07 -389.02413 0 777100 -389.02413 -389.02413 3.3658495e-10 4.2547613e-09 -7.9733188e-11 -3.1652732e-09 -389.02413 0 777200 -389.02413 -389.02413 6.4823135e-09 8.059149e-09 5.8926226e-09 5.4951689e-09 -389.02413 0 777231 -389.02413 -389.02413 -1.4399744e-08 -2.5298657e-08 7.3147864e-09 -2.5215362e-08 -389.02413 0 Loop time of 0.797915 on 1 procs for 739 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 = -389.013015403 -389.024126223 -389.024126223 Force two-norm initial, final = 0.883693 4.4411e-11 Force max component initial, final = 0.743119 3.06088e-11 Final line search alpha, max atom move = 1 3.06088e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66009 | 0.66009 | 0.66009 | 0.0 | 82.73 Neigh | 0.047669 | 0.047669 | 0.047669 | 0.0 | 5.97 Comm | 0.023473 | 0.023473 | 0.023473 | 0.0 | 2.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.10 Other | | 0.06573 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 104 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 : 777231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777231 -389.01975 -389.01975 71.453144 21.675669 65.446681 127.23708 -389.01975 0 777300 -389.02005 -389.02005 -8.7127061 -5.6236094 -12.78984 -7.7246686 -389.02005 0 777400 -389.02006 -389.02006 -0.2276995 0.090540601 -1.0948122 0.32117309 -389.02006 0 777500 -389.02006 -389.02006 -0.00039538112 -0.00086096595 -0.00011753282 -0.00020764459 -389.02006 0 777600 -389.02006 -389.02006 1.32734e-05 -0.0033396611 0.0019246268 0.0014548545 -389.02006 0 777700 -389.02006 -389.02006 2.6996272e-07 4.7561907e-07 1.1881321e-07 2.1545589e-07 -389.02006 0 777800 -389.02006 -389.02006 3.4808124e-09 8.243759e-09 6.8877429e-09 -4.6890647e-09 -389.02006 0 777812 -389.02006 -389.02006 1.1176002e-09 2.7208311e-09 2.8884903e-10 3.4312053e-10 -389.02006 0 Loop time of 0.689086 on 1 procs for 581 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 = -389.019746702 -389.020061958 -389.020061958 Force two-norm initial, final = 0.178536 3.56064e-12 Force max component initial, final = 0.153946 3.2927e-12 Final line search alpha, max atom move = 1 3.2927e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58442 | 0.58442 | 0.58442 | 0.0 | 84.81 Neigh | 0.023072 | 0.023072 | 0.023072 | 0.0 | 3.35 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 2.88 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.06093 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 777812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777812 -388.98908 -388.98908 382.77 345.95302 162.6533 639.70369 -388.98908 0 777900 -388.99984 -388.99984 -17.284461 -16.684362 -25.032043 -10.136979 -388.99984 0 778000 -389 -389 -0.14376678 -0.33213164 0.011103896 -0.11027259 -389 0 778100 -389 -389 0.078115072 0.58031703 -0.57015377 0.22418195 -389 0 778200 -389.00001 -389.00001 0.15023267 0.10796033 0.12838526 0.21435243 -389.00001 0 778300 -389.00001 -389.00001 0.040063214 0.033012849 0.052197484 0.034979308 -389.00001 0 778335 -389.00001 -389.00001 0.0096570197 0.0065915455 0.0090142826 0.013365231 -389.00001 0 Loop time of 0.600787 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989078301 -389.000006069 -389.000006069 Force two-norm initial, final = 0.930778 2.18491e-05 Force max component initial, final = 0.774119 1.61739e-05 Final line search alpha, max atom move = 1 1.61739e-05 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48027 | 0.48027 | 0.48027 | 0.0 | 79.94 Neigh | 0.051807 | 0.051807 | 0.051807 | 0.0 | 8.62 Comm | 0.018486 | 0.018486 | 0.018486 | 0.0 | 3.08 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.09 Other | | 0.04959 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 100 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 : 778335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778335 -388.99046 -388.99046 362.1858 358.01768 133.27922 595.26049 -388.99046 0 778400 -388.99853 -388.99853 8.5285272 26.678425 38.827952 -39.920795 -388.99853 0 778500 -388.99885 -388.99885 1.1207975 0.061599671 1.4864539 1.8143389 -388.99885 0 778600 -388.99885 -388.99885 2.2546675 3.3511756 2.423854 0.98897303 -388.99885 0 778700 -388.99886 -388.99886 0.17156634 0.5490474 -0.19800903 0.16366067 -388.99886 0 778800 -388.99886 -388.99886 -0.021457034 0.010004756 -0.035533738 -0.038842121 -388.99886 0 778900 -388.99886 -388.99886 -0.017567672 -0.016225959 -0.040893307 0.0044162485 -388.99886 0 778929 -388.99886 -388.99886 0.0066963706 0.017299828 -0.01434347 0.017132753 -388.99886 0 Loop time of 0.660914 on 1 procs for 594 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 = -388.990460412 -388.998862186 -388.998862186 Force two-norm initial, final = 0.879209 3.48785e-05 Force max component initial, final = 0.721005 2.09667e-05 Final line search alpha, max atom move = 1 2.09667e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54886 | 0.54886 | 0.54886 | 0.0 | 83.05 Neigh | 0.036027 | 0.036027 | 0.036027 | 0.0 | 5.45 Comm | 0.019393 | 0.019393 | 0.019393 | 0.0 | 2.93 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.09 Other | | 0.05591 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 76 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 : 778929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778929 -389.00479 -389.00479 315.16731 335.76358 99.719423 510.01891 -389.00479 0 779000 -389.01002 -389.01002 16.107702 11.463594 14.717808 22.141706 -389.01002 0 779100 -389.01018 -389.01018 -1.5991091 -1.3758958 -1.5928512 -1.8285804 -389.01018 0 779200 -389.01018 -389.01018 -0.46113616 0.042809461 0.70283747 -2.1290554 -389.01018 0 779300 -389.01018 -389.01018 -0.57361566 -0.62659417 -0.64802404 -0.44622876 -389.01018 0 779363 -389.01018 -389.01018 -0.033218956 -0.037222233 -0.025988338 -0.036446297 -389.01018 0 Loop time of 0.511836 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004792274 -389.010181341 -389.010181341 Force two-norm initial, final = 0.766396 9.44529e-05 Force max component initial, final = 0.618254 4.51396e-05 Final line search alpha, max atom move = 1 4.51396e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40627 | 0.40627 | 0.40627 | 0.0 | 79.38 Neigh | 0.046966 | 0.046966 | 0.046966 | 0.0 | 9.18 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 3.14 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04191 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 91 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 : 779363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779363 -389.02403 -389.02403 252.00732 286.88625 67.175208 401.96049 -389.02403 0 779400 -389.02674 -389.02674 15.514567 15.528583 15.012458 16.00266 -389.02674 0 779500 -389.02698 -389.02698 5.0174113 4.6859073 13.785893 -3.4195661 -389.02698 0 779600 -389.02698 -389.02698 1.3172327 1.9350862 1.7216725 0.29493932 -389.02698 0 779700 -389.02698 -389.02698 0.45711109 0.87126043 0.34751423 0.1525586 -389.02698 0 779800 -389.02698 -389.02698 -0.0060763176 -0.019082617 0.021554646 -0.020700982 -389.02698 0 779900 -389.02698 -389.02698 2.9323193e-05 1.5088207e-05 1.2678104e-05 6.0203267e-05 -389.02698 0 779910 -389.02698 -389.02698 -0.00021729941 -6.3216457e-05 -0.00040352237 -0.00018515939 -389.02698 0 Loop time of 0.642867 on 1 procs for 547 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 = -389.024025555 -389.026978262 -389.026978262 Force two-norm initial, final = 0.615846 5.50816e-07 Force max component initial, final = 0.487571 4.8978e-07 Final line search alpha, max atom move = 1 4.8978e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52983 | 0.52983 | 0.52983 | 0.0 | 82.42 Neigh | 0.038279 | 0.038279 | 0.038279 | 0.0 | 5.95 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 3.04 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.09 Other | | 0.05451 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 74 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 : 779910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779910 -389.04207 -389.04207 180.2521 219.57862 37.619306 283.55837 -389.04207 0 780000 -389.0434 -389.0434 13.185033 -8.72659 11.414567 36.867124 -389.0434 0 780100 -389.04342 -389.04342 -0.30434852 -0.24156547 -0.34808333 -0.32339676 -389.04342 0 780200 -389.04342 -389.04342 -0.15030397 -0.11093024 -0.15911686 -0.18086482 -389.04342 0 780300 -389.04342 -389.04342 -0.10609308 -0.15469373 -0.076086434 -0.087499068 -389.04342 0 780400 -389.04342 -389.04342 -0.00024021216 -0.0001880629 -0.00034295257 -0.000189621 -389.04342 0 780500 -389.04342 -389.04342 -4.7591148e-06 -6.0607728e-06 -1.6267858e-06 -6.5897857e-06 -389.04342 0 780600 -389.04342 -389.04342 -7.9737603e-09 -9.0546602e-08 2.3455689e-10 6.6390764e-08 -389.04342 0 780700 -389.04342 -389.04342 4.0891173e-08 3.5004709e-08 6.0901748e-08 2.6767063e-08 -389.04342 0 780731 -389.04342 -389.04342 -1.7025258e-08 9.5481483e-09 -4.3757401e-08 -1.6866522e-08 -389.04342 0 Loop time of 0.949142 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042072629 -389.043416579 -389.043416579 Force two-norm initial, final = 0.444906 5.95697e-11 Force max component initial, final = 0.344108 5.31249e-11 Final line search alpha, max atom move = 1 5.31249e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79989 | 0.79989 | 0.79989 | 0.0 | 84.27 Neigh | 0.037447 | 0.037447 | 0.037447 | 0.0 | 3.95 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 2.90 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.10 Other | | 0.08318 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 780731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780731 -389.05486 -389.05486 107.71433 144.20185 11.816659 167.12447 -389.05486 0 780800 -389.05529 -389.05529 -0.82969995 -0.52475353 -1.9397703 -0.024576022 -389.05529 0 780900 -389.0553 -389.0553 -0.084126062 -0.13034649 -0.26491922 0.14288752 -389.0553 0 781000 -389.0553 -389.0553 -0.035930332 -0.014525082 -0.043592933 -0.049672981 -389.0553 0 781100 -389.0553 -389.0553 -0.0006874621 -0.001208258 -0.0044705692 0.003616441 -389.0553 0 781200 -389.0553 -389.0553 -4.3232589e-06 3.2485887e-05 3.35107e-05 -7.8966364e-05 -389.0553 0 781300 -389.0553 -389.0553 -9.557266e-07 7.3981872e-07 -1.783477e-06 -1.8235215e-06 -389.0553 0 781381 -389.0553 -389.0553 2.4698273e-10 2.4110356e-10 -6.9360726e-10 1.1934519e-09 -389.0553 0 Loop time of 0.702035 on 1 procs for 650 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 = -389.054855349 -389.055303124 -389.055303124 Force two-norm initial, final = 0.272382 3.75609e-12 Force max component initial, final = 0.202873 1.44875e-12 Final line search alpha, max atom move = 1 1.44875e-12 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59871 | 0.59871 | 0.59871 | 0.0 | 85.28 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 3.01 Comm | 0.020156 | 0.020156 | 0.020156 | 0.0 | 2.87 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.10 Other | | 0.06123 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 781381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781381 -389.06005 -389.06005 38.750783 67.879728 -10.850349 59.22297 -389.06005 0 781400 -389.0601 -389.0601 11.617805 -2.0175003 15.679756 21.19116 -389.0601 0 781500 -389.06011 -389.06011 -0.0915624 0.009366628 -0.0050672391 -0.27898659 -389.06011 0 781600 -389.06011 -389.06011 -0.30497091 -0.071813935 -0.076855944 -0.76624284 -389.06011 0 781700 -389.06011 -389.06011 -0.077458729 -0.041241902 -0.038872636 -0.15226165 -389.06011 0 781800 -389.06011 -389.06011 -0.010835904 -0.0099060952 -0.011750526 -0.01085109 -389.06011 0 781900 -389.06011 -389.06011 0.00033569342 0.00031627565 0.00032785505 0.00036294957 -389.06011 0 782000 -389.06011 -389.06011 -5.8300556e-06 -3.4058964e-06 -8.8562576e-06 -5.2280128e-06 -389.06011 0 782100 -389.06011 -389.06011 1.0173299e-07 9.8163198e-08 9.806682e-08 1.0896894e-07 -389.06011 0 782126 -389.06011 -389.06011 2.787579e-08 -1.0295134e-07 -4.3496834e-08 2.3007554e-07 -389.06011 0 Loop time of 0.824799 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060049227 -389.060106445 -389.060106445 Force two-norm initial, final = 0.111388 3.17034e-10 Force max component initial, final = 0.0824134 2.79339e-10 Final line search alpha, max atom move = 1 2.79339e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71843 | 0.71843 | 0.71843 | 0.0 | 87.10 Neigh | 0.0073309 | 0.0073309 | 0.0073309 | 0.0 | 0.89 Comm | 0.022838 | 0.022838 | 0.022838 | 0.0 | 2.77 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.07521 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 782126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782126 -389.05678 -389.05678 -27.916058 -8.3887602 -32.074413 -43.285002 -389.05678 0 782200 -389.05681 -389.05681 -0.55440197 3.6217268 -5.2567441 -0.028188548 -389.05681 0 782300 -389.05681 -389.05681 0.0035029793 -0.019528274 0.014001926 0.016035286 -389.05681 0 782366 -389.05681 -389.05681 0.00010695004 3.977639e-05 6.4906602e-05 0.00021616713 -389.05681 0 Loop time of 0.260949 on 1 procs for 240 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 = -389.056775786 -389.056805439 -389.056805439 Force two-norm initial, final = 0.0672892 1.11682e-06 Force max component initial, final = 0.0525559 2.62465e-07 Final line search alpha, max atom move = 1 2.62465e-07 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22494 | 0.22494 | 0.22494 | 0.0 | 86.20 Neigh | 0.0057294 | 0.0057294 | 0.0057294 | 0.0 | 2.20 Comm | 0.0073276 | 0.0073276 | 0.0073276 | 0.0 | 2.81 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.10 Other | | 0.02265 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 782366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782366 -389.04547 -389.04547 -94.269873 -84.445877 -53.587073 -144.77667 -389.04547 0 782400 -389.04579 -389.04579 -6.3188987 6.7136261 -18.582694 -7.0876286 -389.04579 0 782500 -389.04581 -389.04581 0.066726365 -0.95183943 0.62826716 0.52375136 -389.04581 0 782600 -389.04581 -389.04581 -0.058128487 -0.53422238 -0.35433372 0.71417064 -389.04581 0 782700 -389.04581 -389.04581 -0.17689528 -0.27250451 -0.43355077 0.17536944 -389.04581 0 782800 -389.04581 -389.04581 -0.014131113 -0.023230291 -0.0013639597 -0.017799087 -389.04581 0 782900 -389.04581 -389.04581 4.7148795e-05 -0.00063515314 8.9789542e-05 0.00068680998 -389.04581 0 782933 -389.04581 -389.04581 -8.5743548e-05 -2.7880177e-05 -0.00011750306 -0.00011184741 -389.04581 0 Loop time of 0.630658 on 1 procs for 567 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 = -389.045469949 -389.045811573 -389.045811573 Force two-norm initial, final = 0.217408 2.12072e-07 Force max component initial, final = 0.175777 1.4264e-07 Final line search alpha, max atom move = 1 1.4264e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54242 | 0.54242 | 0.54242 | 0.0 | 86.01 Neigh | 0.014343 | 0.014343 | 0.014343 | 0.0 | 2.27 Comm | 0.017725 | 0.017725 | 0.017725 | 0.0 | 2.81 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.10 Other | | 0.05541 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 782933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782933 -389.02796 -389.02796 -162.29838 -160.12239 -77.105002 -249.66776 -389.02796 0 783000 -389.02902 -389.02902 3.0199735 0.1296271 5.4926568 3.4376365 -389.02902 0 783100 -389.02905 -389.02905 0.43592335 0.67959536 0.25942826 0.36874644 -389.02905 0 783200 -389.02905 -389.02905 0.28008118 0.21705119 0.40610083 0.21709153 -389.02905 0 783300 -389.02905 -389.02905 0.014133696 0.021429483 -0.027832849 0.048804453 -389.02905 0 783400 -389.02905 -389.02905 0.030121499 0.029516931 0.010525965 0.050321601 -389.02905 0 783500 -389.02905 -389.02905 -0.025385991 -0.0045453945 -0.023495047 -0.048117531 -389.02905 0 783600 -389.02905 -389.02905 0.0032394999 0.0020640416 -0.0096924283 0.017346886 -389.02905 0 783629 -389.02905 -389.02905 0.0015666118 -0.0080080202 0.0077059692 0.0050018865 -389.02905 0 Loop time of 0.74442 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 = -389.027960626 -389.029047981 -389.029047981 Force two-norm initial, final = 0.378486 1.897e-05 Force max component initial, final = 0.303082 9.71925e-06 Final line search alpha, max atom move = 1 9.71925e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63862 | 0.63862 | 0.63862 | 0.0 | 85.79 Neigh | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.66 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 2.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.06427 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 783629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783629 -389.00771 -389.00771 -232.11189 -232.96174 -103.37217 -360.00176 -389.00771 0 783700 -389.01013 -389.01013 -3.0040225 -3.4684069 -4.4484369 -1.0952238 -389.01013 0 783800 -389.01019 -389.01019 13.816509 10.453327 16.489852 14.506349 -389.01019 0 783900 -389.0102 -389.0102 0.21837562 0.29862675 0.23093059 0.12556953 -389.0102 0 784000 -389.0102 -389.0102 0.0076414479 -0.044784778 0.04250016 0.025208962 -389.0102 0 784100 -389.0102 -389.0102 -0.00058963588 -0.0007368955 -0.00047025909 -0.00056175304 -389.0102 0 784200 -389.0102 -389.0102 2.8519309e-05 4.3272589e-05 2.2689483e-05 1.9595854e-05 -389.0102 0 784300 -389.0102 -389.0102 -8.6096307e-07 -1.6749148e-06 -5.341573e-07 -3.7381711e-07 -389.0102 0 784351 -389.0102 -389.0102 1.3817887e-08 -5.6925227e-08 1.1036631e-07 -1.1987419e-08 -389.0102 0 Loop time of 0.854867 on 1 procs for 722 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 = -389.007710695 -389.010196878 -389.010196878 Force two-norm initial, final = 0.544795 2.37217e-10 Force max component initial, final = 0.436898 1.33869e-10 Final line search alpha, max atom move = 1 1.33869e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70054 | 0.70054 | 0.70054 | 0.0 | 81.95 Neigh | 0.05413 | 0.05413 | 0.05413 | 0.0 | 6.33 Comm | 0.02557 | 0.02557 | 0.02557 | 0.0 | 2.99 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.07367 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 Neighbor list builds = 106 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 : 784351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784351 -388.99025 -388.99025 -302.53243 -298.02502 -132.55987 -477.0124 -388.99025 0 784400 -388.99475 -388.99475 -46.522349 -84.293235 -42.093237 -13.180574 -388.99475 0 784500 -388.99511 -388.99511 3.4478981 8.0280417 0.27484882 2.0408039 -388.99511 0 784600 -388.99512 -388.99512 2.3394802 3.9665479 -1.3495573 4.4014501 -388.99512 0 784700 -388.99513 -388.99513 2.7111827 3.2642706 -0.88653418 5.7558116 -388.99513 0 784800 -388.99514 -388.99514 0.22539971 0.21851662 -0.095686391 0.5533689 -388.99514 0 784900 -388.99514 -388.99514 0.24821752 0.33224976 0.45982531 -0.047422515 -388.99514 0 785000 -388.99514 -388.99514 0.11536769 0.15973438 0.2060819 -0.019713199 -388.99514 0 785100 -388.99514 -388.99514 0.0076341418 0.028468336 -0.0056021594 3.624932e-05 -388.99514 0 785200 -388.99514 -388.99514 8.3405212e-05 -0.00026891544 0.00064415337 -0.0001250223 -388.99514 0 785300 -388.99514 -388.99514 -9.4868448e-08 2.6780948e-06 -8.1221114e-08 -2.8814791e-06 -388.99514 0 785385 -388.99514 -388.99514 -1.0497222e-07 -8.2845827e-08 -1.1295741e-07 -1.1911342e-07 -388.99514 0 Loop time of 1.16087 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990252435 -388.995144048 -388.995144048 Force two-norm initial, final = 0.714083 2.38701e-10 Force max component initial, final = 0.578644 1.44489e-10 Final line search alpha, max atom move = 1 1.44489e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9572 | 0.9572 | 0.9572 | 0.0 | 82.46 Neigh | 0.072078 | 0.072078 | 0.072078 | 0.0 | 6.21 Comm | 0.03428 | 0.03428 | 0.03428 | 0.0 | 2.95 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.09 Other | | 0.09605 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 140 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785385 -388.98373 -388.98373 -369.91346 -348.63112 -163.66747 -597.4418 -388.98373 0 785400 -388.99011 -388.99011 -177.00499 -157.39049 -380.69672 7.0722446 -388.99011 0 785500 -388.99222 -388.99222 -18.847081 -18.691635 -12.674387 -25.175221 -388.99222 0 785600 -388.9923 -388.9923 -0.70701922 -0.82289551 -0.84425946 -0.4539027 -388.9923 0 785700 -388.9923 -388.9923 -0.45914124 -0.22436694 -0.42830489 -0.72475188 -388.9923 0 785800 -388.9923 -388.9923 0.029299141 0.0072630272 -0.0041496321 0.084784028 -388.9923 0 785900 -388.9923 -388.9923 0.0066913055 0.0050274076 -0.0059508323 0.020997341 -388.9923 0 786000 -388.9923 -388.9923 0.009986143 0.011317458 0.0040606524 0.014580318 -388.9923 0 786100 -388.9923 -388.9923 0.00010606614 -0.00063137704 0.0020664389 -0.0011168634 -388.9923 0 786200 -388.9923 -388.9923 -4.5476722e-09 -8.3349512e-09 8.2053685e-09 -1.3513434e-08 -388.9923 0 786252 -388.9923 -388.9923 1.1175709e-08 1.2010062e-08 1.0881257e-08 1.0635808e-08 -388.9923 0 Loop time of 0.983196 on 1 procs for 867 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 = -388.983731467 -388.992302047 -388.992302047 Force two-norm initial, final = 0.879192 2.75757e-11 Force max component initial, final = 0.724259 1.4548e-11 Final line search alpha, max atom move = 1 1.4548e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81625 | 0.81625 | 0.81625 | 0.0 | 83.02 Neigh | 0.054703 | 0.054703 | 0.054703 | 0.0 | 5.56 Comm | 0.028562 | 0.028562 | 0.028562 | 0.0 | 2.91 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.10 Other | | 0.08255 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 113 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 : 786252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786252 -388.99859 -388.99859 -426.09646 -374.61161 -193.50638 -710.17141 -388.99859 0 786300 -389.01019 -389.01019 -6.1626433 -10.577417 -12.095625 4.1851113 -389.01019 0 786400 -389.01153 -389.01153 -2.7949334 1.3421497 -2.7749894 -6.9519606 -389.01153 0 786500 -389.01154 -389.01154 0.17071861 -1.013921 0.49657186 1.029505 -389.01154 0 786600 -389.01154 -389.01154 -0.22522317 -0.22862424 -0.12838659 -0.31865869 -389.01154 0 786700 -389.01154 -389.01154 -0.010286467 -0.15768593 -0.02683627 0.1536628 -389.01154 0 786800 -389.01154 -389.01154 0.0015794145 -0.004688729 -0.0025502625 0.011977235 -389.01154 0 786805 -389.01154 -389.01154 -0.0053545286 -0.0060792832 0.00070432843 -0.010688631 -389.01154 0 Loop time of 0.626974 on 1 procs for 553 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 = -388.998590606 -389.011542776 -389.011542776 Force two-norm initial, final = 1.02292 2.0492e-05 Force max component initial, final = 0.860142 1.29463e-05 Final line search alpha, max atom move = 1 1.29463e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50894 | 0.50894 | 0.50894 | 0.0 | 81.17 Neigh | 0.047717 | 0.047717 | 0.047717 | 0.0 | 7.61 Comm | 0.018901 | 0.018901 | 0.018901 | 0.0 | 3.01 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.12 Other | | 0.05057 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 102 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 : 786805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786805 -389.04419 -389.04419 -457.85427 -365.75961 -215.53432 -792.26887 -389.04419 0 786900 -389.0595 -389.0595 -6.2503206 4.2313258 7.2054981 -30.187786 -389.0595 0 787000 -389.06004 -389.06004 -2.1050755 3.3877734 -8.0668881 -1.6361118 -389.06004 0 787100 -389.06005 -389.06005 0.55293912 0.86383825 0.57942729 0.21555182 -389.06005 0 787200 -389.06006 -389.06006 0.11210881 0.14779949 -0.035836944 0.22436389 -389.06006 0 787300 -389.06006 -389.06006 0.12515637 0.12409276 0.29732735 -0.045950989 -389.06006 0 787400 -389.06006 -389.06006 0.091050758 0.050119407 0.062054585 0.16097828 -389.06006 0 787500 -389.06006 -389.06006 0.18240392 0.30568429 0.14630764 0.095219835 -389.06006 0 787600 -389.06006 -389.06006 0.016884373 0.019248435 -0.0012145442 0.032619227 -389.06006 0 787700 -389.06006 -389.06006 0.00010894287 0.00011471097 0.00014870244 6.3415206e-05 -389.06006 0 787800 -389.06006 -389.06006 1.9263884e-05 1.6704864e-05 2.2436421e-05 1.8650366e-05 -389.06006 0 787887 -389.06006 -389.06006 -4.4850938e-07 -4.6092954e-07 -5.6494165e-07 -3.1965696e-07 -389.06006 0 Loop time of 1.23491 on 1 procs for 1082 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 = -389.044185755 -389.060055401 -389.060055401 Force two-norm initial, final = 1.11503 1.07115e-09 Force max component initial, final = 0.958496 6.82613e-10 Final line search alpha, max atom move = 1 6.82613e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.009 | 1.009 | 1.009 | 0.0 | 81.70 Neigh | 0.087656 | 0.087656 | 0.087656 | 0.0 | 7.10 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 2.97 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.09 Other | | 0.1003 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787887 -389.12168 -389.12168 -452.53606 -319.88457 -221.12017 -816.60345 -389.12168 0 787900 -389.13166 -389.13166 106.52804 138.49867 101.46567 79.619777 -389.13166 0 788000 -389.13677 -389.13677 36.212749 37.006142 26.514592 45.117512 -389.13677 0 788100 -389.13696 -389.13696 -0.81066598 -3.2916137 4.7001452 -3.8405294 -389.13696 0 788200 -389.13697 -389.13697 0.010855256 -0.18304341 0.16190523 0.053703947 -389.13697 0 788300 -389.13697 -389.13697 0.0027797932 -0.0045225281 0.071829192 -0.058967284 -389.13697 0 788400 -389.13697 -389.13697 0.00025770956 0.00084261862 0.00029358977 -0.00036307971 -389.13697 0 788500 -389.13697 -389.13697 3.4058486e-06 -7.5592132e-05 0.0002042012 -0.00011839153 -389.13697 0 788600 -389.13697 -389.13697 1.6478018e-07 -5.4129684e-07 6.3837308e-08 9.7180007e-07 -389.13697 0 788700 -389.13697 -389.13697 -2.3239436e-08 5.6529706e-08 -2.7229937e-07 1.4605135e-07 -389.13697 0 788720 -389.13697 -389.13697 -1.0905991e-08 -3.1098043e-08 -1.3157241e-08 1.1537311e-08 -389.13697 0 Loop time of 1.00287 on 1 procs for 833 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 = -389.121675684 -389.136966357 -389.136966357 Force two-norm initial, final = 1.12371 5.20477e-11 Force max component initial, final = 0.986736 3.75292e-11 Final line search alpha, max atom move = 1 3.75292e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81229 | 0.81229 | 0.81229 | 0.0 | 81.00 Neigh | 0.07713 | 0.07713 | 0.07713 | 0.0 | 7.69 Comm | 0.030235 | 0.030235 | 0.030235 | 0.0 | 3.01 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.08208 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788720 -389.22093 -389.22093 -412.48407 -252.50893 -207.50319 -777.44009 -389.22093 0 788800 -389.23261 -389.23261 -8.9039982 -14.939094 -3.8372721 -7.9356282 -389.23261 0 788900 -389.23298 -389.23298 -2.8791311 -3.7882539 -4.2793252 -0.56981437 -389.23298 0 789000 -389.23298 -389.23298 -1.6960385 -2.1469953 -0.19072171 -2.7503984 -389.23298 0 789100 -389.23298 -389.23298 -0.91573489 0.78080331 -4.1890207 0.66101274 -389.23298 0 789200 -389.23298 -389.23298 -0.0018656146 -0.027901507 -0.0039447179 0.026249382 -389.23298 0 789300 -389.23298 -389.23298 1.6975968e-05 -8.9543936e-06 -1.0579671e-06 6.0940265e-05 -389.23298 0 789400 -389.23298 -389.23298 6.0912449e-06 1.136118e-05 -3.5282967e-06 1.0440852e-05 -389.23298 0 789500 -389.23298 -389.23298 2.609649e-08 9.1233651e-09 2.3486129e-08 4.5679978e-08 -389.23298 0 789600 -389.23298 -389.23298 7.5663713e-09 1.7769809e-08 9.2223395e-09 -4.2930348e-09 -389.23298 0 789640 -389.23298 -389.23298 -3.2669072e-10 7.6826864e-10 -2.0972149e-10 -1.5386193e-09 -389.23298 0 Loop time of 1.01773 on 1 procs for 920 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220928107 -389.232983901 -389.232983901 Force two-norm initial, final = 1.04885 3.11309e-12 Force max component initial, final = 0.938372 1.85751e-12 Final line search alpha, max atom move = 1 1.85751e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85243 | 0.85243 | 0.85243 | 0.0 | 83.76 Neigh | 0.050418 | 0.050418 | 0.050418 | 0.0 | 4.95 Comm | 0.029111 | 0.029111 | 0.029111 | 0.0 | 2.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.09 Other | | 0.08464 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 105 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789640 -389.32694 -389.32694 -353.13017 -186.9305 -179.61785 -692.84215 -389.32694 0 789700 -389.33483 -389.33483 -53.996859 -62.423473 -69.370195 -30.196909 -389.33483 0 789800 -389.33522 -389.33522 -0.9094047 0.92894802 -4.8906219 1.2334598 -389.33522 0 789900 -389.33523 -389.33523 -0.75734061 0.18578184 -1.0648701 -1.3929336 -389.33523 0 790000 -389.33523 -389.33523 0.003000933 -0.12092906 0.30982658 -0.17989472 -389.33523 0 790100 -389.33523 -389.33523 0.013140462 0.011016741 0.013589493 0.014815153 -389.33523 0 790200 -389.33523 -389.33523 -9.6654508e-05 7.7551896e-05 0.0011823257 -0.0015498411 -389.33523 0 790246 -389.33523 -389.33523 1.2684128e-06 -3.7133089e-05 -0.0001134302 0.00015436853 -389.33523 0 Loop time of 0.700229 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 = -389.326942676 -389.335227388 -389.335227388 Force two-norm initial, final = 0.920112 2.36032e-07 Force max component initial, final = 0.835517 1.862e-07 Final line search alpha, max atom move = 1 1.862e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56283 | 0.56283 | 0.56283 | 0.0 | 80.38 Neigh | 0.059141 | 0.059141 | 0.059141 | 0.0 | 8.45 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 3.02 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.05631 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790246 -389.42657 -389.42657 -289.74718 -139.60875 -144.32136 -585.31143 -389.42657 0 790300 -389.43142 -389.43142 13.729681 14.70237 14.030971 12.455703 -389.43142 0 790400 -389.43172 -389.43172 -0.81284238 0.74208091 -4.0938947 0.91328669 -389.43172 0 790500 -389.43173 -389.43173 -0.358393 -1.9441102 1.4688794 -0.59994819 -389.43173 0 790600 -389.43173 -389.43173 0.30637594 0.41623919 0.18918341 0.3137052 -389.43173 0 790700 -389.43173 -389.43173 0.45054525 0.50688401 0.45119469 0.39355705 -389.43173 0 790800 -389.43173 -389.43173 -0.023374313 -0.044501098 -0.065249249 0.039627409 -389.43173 0 790900 -389.43173 -389.43173 -0.000842407 -0.0091768072 0.021074694 -0.014425108 -389.43173 0 791000 -389.43173 -389.43173 0.00010602421 0.00017112013 -0.00044181997 0.00058877248 -389.43173 0 791090 -389.43173 -389.43173 1.4168802e-05 9.9103977e-06 4.1247619e-05 -8.6516117e-06 -389.43173 0 Loop time of 0.930839 on 1 procs for 844 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 = -389.426574485 -389.431728498 -389.431728498 Force two-norm initial, final = 0.768799 5.31989e-08 Force max component initial, final = 0.705372 4.96838e-08 Final line search alpha, max atom move = 1 4.96838e-08 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77386 | 0.77386 | 0.77386 | 0.0 | 83.14 Neigh | 0.050236 | 0.050236 | 0.050236 | 0.0 | 5.40 Comm | 0.027442 | 0.027442 | 0.027442 | 0.0 | 2.95 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.10 Other | | 0.07821 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 100 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 : 791090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791090 -389.51064 -389.51064 -231.19774 -116.55359 -106.82601 -470.21363 -389.51064 0 791100 -389.51255 -389.51255 134.48562 22.297608 -12.291541 393.4508 -389.51255 0 791200 -389.51355 -389.51355 -0.78483422 1.0940676 -2.1454771 -1.3030932 -389.51355 0 791300 -389.51355 -389.51355 0.85101342 0.7645701 1.8849608 -0.096490663 -389.51355 0 791400 -389.51355 -389.51355 0.10632869 0.1915153 0.1034557 0.024015066 -389.51355 0 791500 -389.51355 -389.51355 -0.038233798 -0.091399526 -0.023415983 0.00011411443 -389.51355 0 791600 -389.51355 -389.51355 -0.015178355 -0.057248472 -0.027762518 0.039475924 -389.51355 0 791700 -389.51355 -389.51355 -0.052717277 -0.011776298 -0.13061926 -0.015756271 -389.51355 0 791800 -389.51355 -389.51355 0.00048689357 -7.3468276e-05 0.00087535108 0.0006587979 -389.51355 0 791850 -389.51355 -389.51355 0.0002282103 -0.0019293854 0.0040702647 -0.0014562484 -389.51355 0 Loop time of 0.859623 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 = -389.510639189 -389.51355337 -389.51355337 Force two-norm initial, final = 0.614778 5.7223e-06 Force max component initial, final = 0.566389 4.90087e-06 Final line search alpha, max atom move = 1 4.90087e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72772 | 0.72772 | 0.72772 | 0.0 | 84.66 Neigh | 0.032771 | 0.032771 | 0.032771 | 0.0 | 3.81 Comm | 0.02466 | 0.02466 | 0.02466 | 0.0 | 2.87 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.09 Other | | 0.07348 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 791850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791850 -389.57369 -389.57369 -174.27735 -105.45519 -69.554457 -347.82241 -389.57369 0 791900 -389.57502 -389.57502 9.3263686 3.0207968 20.610632 4.3476774 -389.57502 0 792000 -389.5751 -389.5751 2.0079712 1.2915835 2.8869539 1.8453761 -389.5751 0 792100 -389.5751 -389.5751 1.3912245 1.0637258 1.7108463 1.3991014 -389.5751 0 792200 -389.5751 -389.5751 0.11789905 -0.2514208 0.52819479 0.076923163 -389.5751 0 792300 -389.5751 -389.5751 0.041596951 0.048224101 0.046542986 0.030023767 -389.5751 0 792400 -389.5751 -389.5751 -0.077361017 -0.074425494 -0.088982562 -0.068674994 -389.5751 0 792500 -389.5751 -389.5751 0.0021274168 0.0036373194 -0.0022967591 0.0050416901 -389.5751 0 792600 -389.5751 -389.5751 1.153648e-07 -3.4483007e-06 -5.9522503e-06 9.7466454e-06 -389.5751 0 792700 -389.5751 -389.5751 -1.0903884e-09 1.521312e-08 -7.6771233e-08 5.8286948e-08 -389.5751 0 792800 -389.5751 -389.5751 -4.4934067e-10 -7.1071297e-09 3.38894e-09 2.3701676e-09 -389.5751 0 792812 -389.5751 -389.5751 -1.4101268e-09 -1.7950779e-09 -2.707713e-09 2.7241064e-10 -389.5751 0 Loop time of 1.10872 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 = -389.573689235 -389.575103609 -389.575103609 Force two-norm initial, final = 0.457081 4.52729e-12 Force max component initial, final = 0.418817 3.2594e-12 Final line search alpha, max atom move = 1 3.2594e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92508 | 0.92508 | 0.92508 | 0.0 | 83.44 Neigh | 0.055653 | 0.055653 | 0.055653 | 0.0 | 5.02 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 2.91 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.10 Other | | 0.0944 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 112 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792812 -389.61313 -389.61313 -112.04249 -83.181473 -33.735603 -219.21038 -389.61313 0 792900 -389.61363 -389.61363 3.8026834 -0.14048179 7.9600193 3.5885127 -389.61363 0 793000 -389.61363 -389.61363 0.80620582 0.55114584 0.20248812 1.6649835 -389.61363 0 793100 -389.61363 -389.61363 1.3508633 1.9882773 0.082760854 1.9815516 -389.61363 0 793200 -389.61363 -389.61363 0.13528791 0.8083228 0.080097971 -0.48255704 -389.61363 0 793300 -389.61363 -389.61363 0.73480057 1.1834037 0.72577378 0.29522428 -389.61363 0 793400 -389.61363 -389.61363 0.45883461 0.89689089 0.3841882 0.095424748 -389.61363 0 793500 -389.61363 -389.61363 0.21406515 0.34765932 -0.044330706 0.33886685 -389.61363 0 793582 -389.61363 -389.61363 -0.038267378 -0.027807353 -0.053550583 -0.033444198 -389.61363 0 Loop time of 0.878966 on 1 procs for 770 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 = -389.61312593 -389.613632893 -389.613632893 Force two-norm initial, final = 0.29155 8.34619e-05 Force max component initial, final = 0.263889 6.44513e-05 Final line search alpha, max atom move = 1 6.44513e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75419 | 0.75419 | 0.75419 | 0.0 | 85.80 Neigh | 0.022496 | 0.022496 | 0.022496 | 0.0 | 2.56 Comm | 0.024247 | 0.024247 | 0.024247 | 0.0 | 2.76 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.10 Other | | 0.07703 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 793582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793582 -389.62889 -389.62889 -48.1799 -49.942269 -1.5321452 -93.065285 -389.62889 0 793600 -389.62896 -389.62896 -0.90846134 -4.566803 2.7443927 -0.90297372 -389.62896 0 793700 -389.62897 -389.62897 -0.021765516 0.0936694 -0.072516402 -0.086449546 -389.62897 0 793800 -389.62897 -389.62897 -0.010368163 -0.028838942 0.020625055 -0.022890601 -389.62897 0 793900 -389.62897 -389.62897 -8.7267591e-06 0.00015282179 -7.8328064e-05 -0.00010067401 -389.62897 0 794000 -389.62897 -389.62897 -5.8460896e-07 6.4813266e-06 -5.260006e-06 -2.9751475e-06 -389.62897 0 794062 -389.62897 -389.62897 -1.0541894e-08 9.421722e-08 -2.5696318e-07 1.3112028e-07 -389.62897 0 Loop time of 0.533637 on 1 procs for 480 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 = -389.628893036 -389.62897435 -389.62897435 Force two-norm initial, final = 0.129247 3.68978e-10 Force max component initial, final = 0.112017 3.09255e-10 Final line search alpha, max atom move = 1 3.09255e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46495 | 0.46495 | 0.46495 | 0.0 | 87.13 Neigh | 0.0067241 | 0.0067241 | 0.0067241 | 0.0 | 1.26 Comm | 0.014499 | 0.014499 | 0.014499 | 0.0 | 2.72 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.10 Other | | 0.04683 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 794062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794062 -389.62323 -389.62323 12.260396 -12.771738 25.351895 24.201033 -389.62323 0 794100 -389.62324 -389.62324 -1.7715199 -2.2699306 -1.5125137 -1.5321155 -389.62324 0 794200 -389.62324 -389.62324 -0.17920718 -0.078643956 -0.12862708 -0.3303505 -389.62324 0 794300 -389.62324 -389.62324 -0.22735993 -0.17706253 -0.43743563 -0.067581633 -389.62324 0 794400 -389.62324 -389.62324 -0.26654862 -0.26333838 -0.19743965 -0.33886781 -389.62324 0 794500 -389.62324 -389.62324 -0.00054819051 -0.0028592295 0.0060233523 -0.0048086944 -389.62324 0 794600 -389.62324 -389.62324 -6.0430147e-08 -8.588751e-07 1.0325323e-06 -3.5494765e-07 -389.62324 0 794700 -389.62324 -389.62324 -8.7570307e-08 -1.6996717e-07 -3.1169356e-08 -6.1574392e-08 -389.62324 0 794800 -389.62324 -389.62324 1.6378775e-08 1.108419e-08 1.410728e-08 2.3944854e-08 -389.62324 0 794894 -389.62324 -389.62324 3.1437213e-09 9.5293964e-09 2.1761469e-09 -2.2743794e-09 -389.62324 0 Loop time of 0.878784 on 1 procs for 832 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 = -389.62323096 -389.623240309 -389.623240309 Force two-norm initial, final = 0.0458184 1.25281e-11 Force max component initial, final = 0.0305126 1.14698e-11 Final line search alpha, max atom move = 1 1.14698e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77494 | 0.77494 | 0.77494 | 0.0 | 88.18 Neigh | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.21 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 2.70 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.10 Other | | 0.0772 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19598 ave 19598 max 19598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19598 Ave neighs/atom = 168.948 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 : 794894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794894 -389.60015 -389.60015 65.821573 23.620132 45.472618 128.37197 -389.60015 0 794900 -389.60024 -389.60024 -22.448433 -41.110299 -30.906858 4.6718593 -389.60024 0 795000 -389.60032 -389.60032 -0.72406281 -0.81180303 -1.009288 -0.35109736 -389.60032 0 795100 -389.60032 -389.60032 -0.17899739 0.011333686 0.0079375724 -0.55626344 -389.60032 0 795200 -389.60032 -389.60032 -0.041638037 -0.048899159 -0.039043837 -0.036971114 -389.60032 0 795300 -389.60032 -389.60032 -0.00052003786 0.00071599846 -0.0011013318 -0.0011747803 -389.60032 0 795400 -389.60032 -389.60032 -9.6652225e-05 2.3982407e-05 -0.0001390817 -0.00017485738 -389.60032 0 795500 -389.60032 -389.60032 -5.593758e-06 -4.0503374e-06 -5.9408334e-06 -6.7901032e-06 -389.60032 0 795596 -389.60032 -389.60032 -7.7742908e-09 -7.9199837e-09 -8.0314312e-09 -7.3714574e-09 -389.60032 0 Loop time of 0.794214 on 1 procs for 702 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 = -389.600147133 -389.600316755 -389.600316755 Force two-norm initial, final = 0.170051 2.02487e-11 Force max component initial, final = 0.154506 9.66744e-12 Final line search alpha, max atom move = 1 9.66744e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68016 | 0.68016 | 0.68016 | 0.0 | 85.64 Neigh | 0.021601 | 0.021601 | 0.021601 | 0.0 | 2.72 Comm | 0.022054 | 0.022054 | 0.022054 | 0.0 | 2.78 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.06943 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 795596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795596 -389.56479 -389.56479 110.01935 55.778042 58.020544 216.25947 -389.56479 0 795600 -389.56487 -389.56487 -32.864375 -118.2459 -103.55758 123.21036 -389.56487 0 795700 -389.56524 -389.56524 5.0515462 8.2918767 -5.6895964 12.552358 -389.56524 0 795800 -389.56524 -389.56524 1.6206515 0.22429312 1.3696116 3.2680497 -389.56524 0 795900 -389.56524 -389.56524 0.64836413 1.4500553 0.25848628 0.23655085 -389.56524 0 796000 -389.56524 -389.56524 0.0027507011 -0.016563636 -0.0051521167 0.029967856 -389.56524 0 796100 -389.56524 -389.56524 -0.0015366696 -0.0066180693 -0.012064655 0.014072715 -389.56524 0 796110 -389.56524 -389.56524 -0.061345676 -0.0071028703 -0.074544435 -0.10238972 -389.56524 0 Loop time of 0.597779 on 1 procs for 514 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 = -389.564787315 -389.565242373 -389.565242373 Force two-norm initial, final = 0.283091 0.000156346 Force max component initial, final = 0.260309 0.000123236 Final line search alpha, max atom move = 1 0.000123236 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49319 | 0.49319 | 0.49319 | 0.0 | 82.50 Neigh | 0.035988 | 0.035988 | 0.035988 | 0.0 | 6.02 Comm | 0.017651 | 0.017651 | 0.017651 | 0.0 | 2.95 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.09 Other | | 0.05027 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 796110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796110 -389.52276 -389.52276 142.31521 80.217149 62.345561 284.38291 -389.52276 0 796200 -389.52351 -389.52351 -0.74981535 -1.1780903 -1.6489026 0.57754684 -389.52351 0 796300 -389.52353 -389.52353 -0.023777493 0.052337765 -0.23722704 0.1135568 -389.52353 0 796400 -389.52353 -389.52353 0.13074989 0.14203325 0.13500272 0.11521371 -389.52353 0 796500 -389.52353 -389.52353 0.0012836917 -0.00062355036 0.00086970401 0.0036049216 -389.52353 0 796600 -389.52353 -389.52353 0.00018750314 0.00018251958 0.0005677749 -0.00018778505 -389.52353 0 796700 -389.52353 -389.52353 9.0166605e-05 0.0001016857 7.6795758e-05 9.201836e-05 -389.52353 0 796800 -389.52353 -389.52353 -4.732772e-09 1.7583944e-08 -1.0715206e-08 -2.1067055e-08 -389.52353 0 796847 -389.52353 -389.52353 -5.7597302e-08 -4.4102887e-08 -1.0767132e-07 -2.1017695e-08 -389.52353 0 Loop time of 0.796905 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 = -389.522760934 -389.523526144 -389.523526144 Force two-norm initial, final = 0.369697 1.50018e-10 Force max component initial, final = 0.342359 1.29662e-10 Final line search alpha, max atom move = 1 1.29662e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6769 | 0.6769 | 0.6769 | 0.0 | 84.94 Neigh | 0.02788 | 0.02788 | 0.02788 | 0.0 | 3.50 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 2.86 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06838 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 796847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796847 -389.47945 -389.47945 160.9175 93.910244 59.448414 329.39384 -389.47945 0 796900 -389.48039 -389.48039 1.9374971 9.5360855 -3.2644139 -0.45918023 -389.48039 0 797000 -389.48044 -389.48044 -1.6710565 -2.0533045 -2.3860307 -0.57383423 -389.48044 0 797100 -389.48044 -389.48044 -3.2183982 -3.0009301 -1.6579166 -4.996348 -389.48044 0 797200 -389.48045 -389.48045 9.3783795 10.445044 6.0890159 11.601079 -389.48045 0 797300 -389.48045 -389.48045 0.040885606 -0.0031953853 -0.0078369986 0.1336892 -389.48045 0 797400 -389.48045 -389.48045 0.040486104 0.033418117 0.081003064 0.0070371294 -389.48045 0 797500 -389.48045 -389.48045 0.012565556 -0.032826682 0.033708914 0.036814436 -389.48045 0 797600 -389.48045 -389.48045 -0.011489908 -0.01841508 -0.019004278 0.0029496332 -389.48045 0 797619 -389.48045 -389.48045 -0.0027972334 -0.0028113813 -0.0028049571 -0.0027753617 -389.48045 0 Loop time of 0.85517 on 1 procs for 772 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 = -389.479448494 -389.480448064 -389.480448064 Force two-norm initial, final = 0.424783 6.78021e-06 Force max component initial, final = 0.396627 3.38595e-06 Final line search alpha, max atom move = 1 3.38595e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71917 | 0.71917 | 0.71917 | 0.0 | 84.10 Neigh | 0.037547 | 0.037547 | 0.037547 | 0.0 | 4.39 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 2.98 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.10 Other | | 0.07201 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 74 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 : 797619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797619 -389.43939 -389.43939 165.9936 95.873011 52.357226 349.75057 -389.43939 0 797700 -389.44045 -389.44045 -6.3805898 17.31265 -3.5106329 -32.943786 -389.44045 0 797800 -389.44048 -389.44048 0.41448831 0.55618792 0.3940808 0.2931962 -389.44048 0 797900 -389.44048 -389.44048 0.30184011 0.43979972 0.8582704 -0.39254978 -389.44048 0 798000 -389.44048 -389.44048 -0.73384525 -0.72862483 -0.76617008 -0.70674085 -389.44048 0 798100 -389.44048 -389.44048 -0.028411877 -0.026670725 -0.030869903 -0.027695002 -389.44048 0 798200 -389.44048 -389.44048 -4.538687e-05 0.0001175128 -9.9357465e-05 -0.00015431595 -389.44048 0 798224 -389.44048 -389.44048 -8.1399389e-07 1.3886453e-05 -1.2825398e-05 -3.5030368e-06 -389.44048 0 Loop time of 0.669342 on 1 procs for 605 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 = -389.439387614 -389.440475986 -389.440475986 Force two-norm initial, final = 0.446874 2.3877e-08 Force max component initial, final = 0.42124 1.67286e-08 Final line search alpha, max atom move = 1 1.67286e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55287 | 0.55287 | 0.55287 | 0.0 | 82.60 Neigh | 0.041375 | 0.041375 | 0.041375 | 0.0 | 6.18 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 2.93 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.10 Other | | 0.05472 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 798224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798224 -389.40588 -389.40588 158.04787 84.958263 43.173374 346.01198 -389.40588 0 798300 -389.40686 -389.40686 6.0370697 -7.6154078 21.76001 3.9666067 -389.40686 0 798400 -389.40689 -389.40689 0.85000857 0.42004689 1.2923565 0.83762233 -389.40689 0 798500 -389.40689 -389.40689 -0.18037816 -0.49306647 -0.00042743459 -0.047640563 -389.40689 0 798600 -389.40689 -389.40689 0.0047095968 -0.090320503 0.34394747 -0.23949818 -389.40689 0 798700 -389.40689 -389.40689 0.081752965 0.20095395 -0.067057065 0.11136201 -389.40689 0 798800 -389.40689 -389.40689 0.0070592469 0.006645707 0.0072744589 0.0072575748 -389.40689 0 798808 -389.40689 -389.40689 0.0037676816 -0.0059431442 0.016615724 0.00063046537 -389.40689 0 Loop time of 0.632079 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 = -389.405883389 -389.406888315 -389.406888315 Force two-norm initial, final = 0.436815 2.19719e-05 Force max component initial, final = 0.416845 2.00261e-05 Final line search alpha, max atom move = 1 2.00261e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53967 | 0.53967 | 0.53967 | 0.0 | 85.38 Neigh | 0.019898 | 0.019898 | 0.019898 | 0.0 | 3.15 Comm | 0.017987 | 0.017987 | 0.017987 | 0.0 | 2.85 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.10 Other | | 0.05379 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 798808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798808 -389.38088 -389.38088 140.83348 64.546303 35.663263 322.29089 -389.38088 0 798900 -389.38166 -389.38166 -0.20818356 0.58904304 9.519686 -10.73328 -389.38166 0 799000 -389.38167 -389.38167 2.5432255 2.5554782 3.6449977 1.4292007 -389.38167 0 799100 -389.38167 -389.38167 0.84108862 0.94999048 1.0714477 0.5018277 -389.38167 0 799200 -389.38167 -389.38167 -0.0073405045 -0.08187949 0.049206574 0.010651403 -389.38167 0 799300 -389.38167 -389.38167 -0.0012018499 0.0054393618 -0.0022815204 -0.0067633911 -389.38167 0 799400 -389.38167 -389.38167 7.7227623e-05 -0.0012892792 0.00053197688 0.00098898515 -389.38167 0 799500 -389.38167 -389.38167 -3.4664482e-08 8.2731864e-07 -2.4786963e-07 -6.8344246e-07 -389.38167 0 799600 -389.38167 -389.38167 -4.8386486e-08 -3.6970726e-08 -9.452752e-08 -1.3661212e-08 -389.38167 0 799682 -389.38167 -389.38167 -1.9675469e-09 -1.8801528e-09 -2.0212688e-09 -2.001219e-09 -389.38167 0 Loop time of 0.970426 on 1 procs for 874 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 = -389.380879807 -389.381674575 -389.381674575 Force two-norm initial, final = 0.401503 5.86001e-12 Force max component initial, final = 0.388368 2.43667e-12 Final line search alpha, max atom move = 1 2.43667e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82003 | 0.82003 | 0.82003 | 0.0 | 84.50 Neigh | 0.038234 | 0.038234 | 0.038234 | 0.0 | 3.94 Comm | 0.02782 | 0.02782 | 0.02782 | 0.0 | 2.87 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.08318 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 799682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799682 -389.3652 -389.3652 117.57136 38.143596 31.274922 283.29556 -389.3652 0 799700 -389.36557 -389.36557 1.0671117 3.1818992 -4.5030242 4.52246 -389.36557 0 799800 -389.36573 -389.36573 -0.23866021 0.12956234 0.064808082 -0.91035106 -389.36573 0 799900 -389.36574 -389.36574 -0.4839623 -0.50232064 -0.54470626 -0.40486 -389.36574 0 800000 -389.36574 -389.36574 -0.00020442791 -0.013884618 0.002170711 0.011100623 -389.36574 0 800100 -389.36574 -389.36574 -2.1047276e-05 -2.1376208e-05 -2.0343359e-05 -2.142226e-05 -389.36574 0 800200 -389.36574 -389.36574 1.9649473e-09 -1.4869356e-08 7.0312746e-09 1.3732923e-08 -389.36574 0 800226 -389.36574 -389.36574 -5.0467282e-08 -3.9302657e-08 -6.0765032e-08 -5.1334158e-08 -389.36574 0 Loop time of 0.624818 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365197533 -389.365735122 -389.365735122 Force two-norm initial, final = 0.348471 1.11196e-10 Force max component initial, final = 0.341458 7.32649e-11 Final line search alpha, max atom move = 1 7.32649e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51937 | 0.51937 | 0.51937 | 0.0 | 83.12 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 4.88 Comm | 0.018927 | 0.018927 | 0.018927 | 0.0 | 3.03 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.09 Other | | 0.0553 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 800226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800226 -389.35878 -389.35878 90.223741 7.990944 29.329523 233.35076 -389.35878 0 800300 -389.35908 -389.35908 3.9257407 3.4399746 5.5272854 2.8099623 -389.35908 0 800400 -389.35909 -389.35909 0.66944839 0.54848813 0.83002191 0.62983513 -389.35909 0 800500 -389.35909 -389.35909 0.72227192 0.80264478 0.47871663 0.88545436 -389.35909 0 800600 -389.35909 -389.35909 -0.72589379 -0.94491281 -0.29000625 -0.94276231 -389.35909 0 800700 -389.35909 -389.35909 -0.056306878 -0.12282742 0.0064465915 -0.052539802 -389.35909 0 800750 -389.35909 -389.35909 0.001888864 -0.019731233 0.032591682 -0.0071938567 -389.35909 0 Loop time of 0.568692 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 = -389.358775794 -389.359089518 -389.359089518 Force two-norm initial, final = 0.284919 4.81241e-05 Force max component initial, final = 0.281314 3.93e-05 Final line search alpha, max atom move = 1 3.93e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48132 | 0.48132 | 0.48132 | 0.0 | 84.64 Neigh | 0.020004 | 0.020004 | 0.020004 | 0.0 | 3.52 Comm | 0.016662 | 0.016662 | 0.016662 | 0.0 | 2.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.10 Other | | 0.05007 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 800750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800750 -389.36089 -389.36089 60.922436 -22.946963 28.32008 177.39419 -389.36089 0 800800 -389.36105 -389.36105 -11.931859 -18.19401 -7.2330311 -10.368535 -389.36105 0 800900 -389.36107 -389.36107 -0.46063725 -1.2748028 -0.53330403 0.4261951 -389.36107 0 801000 -389.36107 -389.36107 -0.23788731 -0.29551859 -0.016569012 -0.40157434 -389.36107 0 801100 -389.36107 -389.36107 -0.26568955 -0.18357088 -0.02402028 -0.58947748 -389.36107 0 801200 -389.36107 -389.36107 -0.00024729043 -0.0011495605 -0.00038125648 0.00078894573 -389.36107 0 801300 -389.36107 -389.36107 0.00085195436 0.00092008393 0.00083243984 0.0008033393 -389.36107 0 801400 -389.36107 -389.36107 -4.5372017e-06 1.9473438e-06 2.5372786e-06 -1.8096227e-05 -389.36107 0 801500 -389.36107 -389.36107 -1.6620616e-08 -2.177666e-08 -1.1082904e-08 -1.7002286e-08 -389.36107 0 801567 -389.36107 -389.36107 -1.8269533e-08 -1.9482703e-08 -4.1776451e-08 6.4505561e-09 -389.36107 0 Loop time of 0.885217 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 = -389.360894189 -389.361069137 -389.361069137 Force two-norm initial, final = 0.220056 5.85883e-11 Force max component initial, final = 0.213889 5.03775e-11 Final line search alpha, max atom move = 1 5.03775e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76176 | 0.76176 | 0.76176 | 0.0 | 86.05 Neigh | 0.017014 | 0.017014 | 0.017014 | 0.0 | 1.92 Comm | 0.02557 | 0.02557 | 0.02557 | 0.0 | 2.89 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.10 Other | | 0.07983 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 801567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801567 -389.37029 -389.37029 32.019593 -51.127866 26.714973 120.47167 -389.37029 0 801600 -389.37041 -389.37041 -0.77902338 -5.2136881 0.0065200083 2.8700979 -389.37041 0 801700 -389.37042 -389.37042 -0.31722913 -0.52154493 -0.28553083 -0.14461164 -389.37042 0 801800 -389.37042 -389.37042 -0.053220688 -0.094018842 -0.049160215 -0.016483006 -389.37042 0 801900 -389.37042 -389.37042 -0.039162697 0.013782375 -0.029151209 -0.10211926 -389.37042 0 802000 -389.37042 -389.37042 -0.00013968502 -0.00014323349 -5.0586864e-05 -0.0002252347 -389.37042 0 802021 -389.37042 -389.37042 2.9397323e-05 -1.0365964e-05 7.6491441e-05 2.2066492e-05 -389.37042 0 Loop time of 0.479453 on 1 procs for 454 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 = -389.370294481 -389.370421399 -389.370421399 Force two-norm initial, final = 0.164887 9.982e-08 Force max component initial, final = 0.14527 9.22399e-08 Final line search alpha, max atom move = 1 9.22399e-08 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40945 | 0.40945 | 0.40945 | 0.0 | 85.40 Neigh | 0.012837 | 0.012837 | 0.012837 | 0.0 | 2.68 Comm | 0.013788 | 0.013788 | 0.013788 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04274 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 802021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802021 -389.38515 -389.38515 6.882099 -72.120904 25.215418 67.551783 -389.38515 0 802100 -389.38528 -389.38528 -2.1805047 -2.6953624 -0.50774295 -3.3384087 -389.38528 0 802200 -389.38528 -389.38528 -0.3631527 -0.54345881 -0.34005205 -0.20594725 -389.38528 0 802300 -389.38528 -389.38528 -0.26279191 -0.10557631 -0.2839019 -0.3988975 -389.38528 0 802400 -389.38528 -389.38528 -0.013953403 0.025333089 -0.027311234 -0.039882065 -389.38528 0 802500 -389.38528 -389.38528 -0.0011825254 -0.0041987349 -0.0044453015 0.0050964601 -389.38528 0 802600 -389.38528 -389.38528 -0.00046372564 -0.00070496733 -0.00098369522 0.00029748564 -389.38528 0 802700 -389.38528 -389.38528 -0.00019972251 -0.00039414633 -0.00032943609 0.00012441489 -389.38528 0 802800 -389.38528 -389.38528 9.3292831e-08 9.4755513e-07 -1.0794028e-06 4.1172618e-07 -389.38528 0 802856 -389.38528 -389.38528 -1.0424303e-08 5.9440114e-09 -1.6702107e-08 -2.0514813e-08 -389.38528 0 Loop time of 0.872562 on 1 procs for 835 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 = -389.385146702 -389.38528166 -389.38528166 Force two-norm initial, final = 0.130115 6.61309e-11 Force max component initial, final = 0.0869707 2.47367e-11 Final line search alpha, max atom move = 1 2.47367e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76096 | 0.76096 | 0.76096 | 0.0 | 87.21 Neigh | 0.0050948 | 0.0050948 | 0.0050948 | 0.0 | 0.58 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 2.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.09 Other | | 0.08032 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 802856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802856 -389.40294 -389.40294 -12.570368 -84.331019 24.376809 22.243106 -389.40294 0 802900 -389.40309 -389.40309 0.045699101 0.29802279 0.26146383 -0.42238932 -389.40309 0 803000 -389.40309 -389.40309 0.0095390895 -0.1030383 0.21101142 -0.079355851 -389.40309 0 803100 -389.40309 -389.40309 0.071095522 0.0066943122 0.13591326 0.070678995 -389.40309 0 803200 -389.40309 -389.40309 0.055671792 0.081484352 0.025546898 0.059984126 -389.40309 0 803300 -389.40309 -389.40309 -0.00047909004 -0.00062854182 -7.2983016e-05 -0.00073574527 -389.40309 0 803400 -389.40309 -389.40309 -2.5331685e-07 4.2932207e-06 -1.968208e-06 -3.0849632e-06 -389.40309 0 803500 -389.40309 -389.40309 -1.6241825e-06 6.3491561e-07 -1.7588828e-06 -3.7485804e-06 -389.40309 0 803553 -389.40309 -389.40309 1.0130541e-08 5.2570853e-09 1.4384424e-08 1.0750115e-08 -389.40309 0 Loop time of 0.718192 on 1 procs for 697 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 = -389.402942886 -389.403092528 -389.403092528 Force two-norm initial, final = 0.118124 2.55888e-11 Force max component initial, final = 0.101695 1.73447e-11 Final line search alpha, max atom move = 1 1.73447e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62862 | 0.62862 | 0.62862 | 0.0 | 87.53 Neigh | 0.003243 | 0.003243 | 0.003243 | 0.0 | 0.45 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 2.82 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.10 Other | | 0.06522 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 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 : 803553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803553 -389.42048 -389.42048 -24.34775 -86.753409 25.190278 -11.480119 -389.42048 0 803600 -389.42062 -389.42062 0.070444924 -0.17785889 0.27771939 0.11147427 -389.42062 0 803700 -389.42062 -389.42062 0.00091033446 8.3122233e-05 0.00047373989 0.0021741413 -389.42062 0 803800 -389.42062 -389.42062 0.00013745548 0.00046614787 -0.00020472389 0.00015094247 -389.42062 0 803900 -389.42062 -389.42062 2.2990841e-06 4.8530376e-06 1.1629192e-05 -9.5849773e-06 -389.42062 0 804000 -389.42062 -389.42062 3.152605e-08 4.1864937e-08 2.3625117e-08 2.9088096e-08 -389.42062 0 804090 -389.42062 -389.42062 -4.5010616e-09 -4.7663029e-09 -3.7015836e-09 -5.0352984e-09 -389.42062 0 Loop time of 0.58676 on 1 procs for 537 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420481648 -389.420616296 -389.420616296 Force two-norm initial, final = 0.117288 9.95207e-12 Force max component initial, final = 0.104614 6.07165e-12 Final line search alpha, max atom move = 1 6.07165e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51527 | 0.51527 | 0.51527 | 0.0 | 87.82 Neigh | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.14 Comm | 0.016034 | 0.016034 | 0.016034 | 0.0 | 2.73 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.11 Other | | 0.05391 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 804090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804090 -389.43403 -389.43403 -24.382409 -75.910301 29.783377 -27.020303 -389.43403 0 804100 -389.4341 -389.4341 3.2759557 -22.054444 30.558542 1.3237685 -389.4341 0 804200 -389.43411 -389.43411 0.14265564 0.16245925 0.14589937 0.1196083 -389.43411 0 804300 -389.43411 -389.43411 0.00051211237 -0.0023278459 -0.0067075776 0.010571761 -389.43411 0 804400 -389.43411 -389.43411 0.00034385091 0.00032728938 0.00040098431 0.00030327903 -389.43411 0 804500 -389.43411 -389.43411 1.5910158e-08 -1.3386849e-07 -1.0260006e-07 2.8419903e-07 -389.43411 0 804563 -389.43411 -389.43411 -6.0875599e-08 -2.3260057e-08 -9.6758707e-08 -6.2608034e-08 -389.43411 0 Loop time of 0.496848 on 1 procs for 473 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 = -389.434025329 -389.434105186 -389.434105186 Force two-norm initial, final = 0.107847 1.43097e-10 Force max component initial, final = 0.0915345 1.1666e-10 Final line search alpha, max atom move = 1 1.1666e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43742 | 0.43742 | 0.43742 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013659 | 0.013659 | 0.013659 | 0.0 | 2.75 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.10 Other | | 0.04516 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 804563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804563 -389.43963 -389.43963 -12.929842 -54.573897 38.661141 -22.87677 -389.43963 0 804600 -389.43964 -389.43964 -2.047565 -1.198399 -3.6707106 -1.2735854 -389.43964 0 804700 -389.43964 -389.43964 -0.0014610393 -0.007905765 -0.020473992 0.023996639 -389.43964 0 804800 -389.43964 -389.43964 -4.371792e-05 0.0015400397 -0.0025320197 0.00086082626 -389.43964 0 804900 -389.43964 -389.43964 -2.4351206e-06 -1.1464701e-05 6.5783736e-05 -6.1624397e-05 -389.43964 0 805000 -389.43964 -389.43964 -3.7134091e-09 -1.0929629e-09 -4.8886244e-09 -5.1586399e-09 -389.43964 0 805073 -389.43964 -389.43964 -1.5079648e-08 -2.3186685e-08 -1.250617e-08 -9.5460877e-09 -389.43964 0 Loop time of 0.554717 on 1 procs for 510 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 = -389.439625397 -389.439643333 -389.439643333 Force two-norm initial, final = 0.0860033 3.40752e-11 Force max component initial, final = 0.0658038 2.79594e-11 Final line search alpha, max atom move = 1 2.79594e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48552 | 0.48552 | 0.48552 | 0.0 | 87.53 Neigh | 0.0021279 | 0.0021279 | 0.0021279 | 0.0 | 0.38 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.79 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.11 Other | | 0.05089 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 805073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805073 -389.43358 -389.43358 8.2137684 -28.011939 51.964593 0.68865072 -389.43358 0 805100 -389.4336 -389.4336 -0.20745644 -0.049630279 -0.1969614 -0.37577764 -389.4336 0 805200 -389.4336 -389.4336 -0.00062669692 -0.0059512543 0.0019085469 0.0021626166 -389.4336 0 805300 -389.4336 -389.4336 -9.8708669e-05 -0.00011017258 -0.00010473696 -8.1216464e-05 -389.4336 0 805400 -389.4336 -389.4336 -2.2109201e-07 -5.0823412e-07 -1.751519e-07 2.0109988e-08 -389.4336 0 805500 -389.4336 -389.4336 -8.3272162e-08 -1.0017039e-07 -6.8697618e-08 -8.0948483e-08 -389.4336 0 805600 -389.4336 -389.4336 -7.1916054e-09 -1.2262989e-08 -6.091619e-09 -3.2202084e-09 -389.4336 0 805694 -389.4336 -389.4336 -2.0882487e-10 6.6539912e-10 1.0090766e-09 -2.3009503e-09 -389.4336 0 Loop time of 0.66405 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 = -389.433577878 -389.433595435 -389.433595435 Force two-norm initial, final = 0.0725577 3.40314e-12 Force max component initial, final = 0.0626562 2.77442e-12 Final line search alpha, max atom move = 1 2.77442e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58443 | 0.58443 | 0.58443 | 0.0 | 88.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018124 | 0.018124 | 0.018124 | 0.0 | 2.73 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.10 Other | | 0.0607 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 805694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805694 -389.41296 -389.41296 36.503335 -2.6525969 69.454206 42.708396 -389.41296 0 805700 -389.4131 -389.4131 9.5703226 -5.8859193 24.493953 10.102934 -389.4131 0 805800 -389.41313 -389.41313 -0.11047265 -0.13351608 0.87843308 -1.076335 -389.41313 0 805900 -389.41313 -389.41313 -0.036272235 0.055619085 0.464416 -0.62885179 -389.41313 0 806000 -389.41313 -389.41313 -0.016995923 0.098721285 -0.33061552 0.18090646 -389.41313 0 806100 -389.41313 -389.41313 -0.020087192 0.016359386 -0.015333934 -0.061287029 -389.41313 0 806200 -389.41313 -389.41313 8.3462947e-05 8.1873232e-05 8.2735241e-05 8.5780368e-05 -389.41313 0 806269 -389.41313 -389.41313 5.060133e-05 4.9827278e-05 0.00010784596 -5.8692488e-06 -389.41313 0 Loop time of 0.587722 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 = -389.412959252 -389.413132596 -389.413132596 Force two-norm initial, final = 0.108202 1.43516e-07 Force max component initial, final = 0.0837454 1.30033e-07 Final line search alpha, max atom move = 1 1.30033e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5163 | 0.5163 | 0.5163 | 0.0 | 87.85 Neigh | 0.001931 | 0.001931 | 0.001931 | 0.0 | 0.33 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 2.77 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.11 Other | | 0.05239 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 806269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806269 -389.37617 -389.37617 68.790767 14.510079 90.309861 101.55236 -389.37617 0 806300 -389.37675 -389.37675 -0.085276268 -0.8801854 -0.35259458 0.97695118 -389.37675 0 806400 -389.37677 -389.37677 0.86999399 1.2397606 -0.26627102 1.6364924 -389.37677 0 806500 -389.37677 -389.37677 0.064211325 0.033620778 -0.10728073 0.26629392 -389.37677 0 806600 -389.37677 -389.37677 0.00090267218 0.0015310691 -0.0024573588 0.0036343062 -389.37677 0 806700 -389.37677 -389.37677 0.001290276 0.0013294331 0.0012948003 0.0012465947 -389.37677 0 806705 -389.37677 -389.37677 8.3830383e-05 0.00010352837 9.2925019e-05 5.5037764e-05 -389.37677 0 Loop time of 0.485829 on 1 procs for 436 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 = -389.376171535 -389.376769277 -389.376769277 Force two-norm initial, final = 0.18337 1.92334e-07 Force max component initial, final = 0.122456 1.24865e-07 Final line search alpha, max atom move = 1 1.24865e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41433 | 0.41433 | 0.41433 | 0.0 | 85.28 Neigh | 0.014382 | 0.014382 | 0.014382 | 0.0 | 2.96 Comm | 0.013745 | 0.013745 | 0.013745 | 0.0 | 2.83 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.09 Other | | 0.04282 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 806705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806705 -389.32345 -389.32345 106.6139 27.783168 113.5727 178.48581 -389.32345 0 806800 -389.32487 -389.32487 -7.2698393 -6.8034146 -12.148209 -2.8578942 -389.32487 0 806900 -389.32487 -389.32487 -0.41757824 -0.44816869 -0.088330199 -0.71623581 -389.32487 0 807000 -389.32487 -389.32487 -0.70562613 0.16827269 -1.1451712 -1.1399799 -389.32487 0 807100 -389.32488 -389.32488 0.21200428 0.053677759 0.37667686 0.20565823 -389.32488 0 807200 -389.32488 -389.32488 0.0044340098 0.0050704855 0.0030302311 0.0052013127 -389.32488 0 807300 -389.32488 -389.32488 2.6039591e-05 2.6028805e-05 2.673594e-05 2.5354027e-05 -389.32488 0 807397 -389.32488 -389.32488 2.6216124e-08 9.3072345e-08 4.3624809e-08 -5.8048783e-08 -389.32488 0 Loop time of 0.775218 on 1 procs for 692 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 = -389.32344634 -389.324875615 -389.324875615 Force two-norm initial, final = 0.283331 4.6045e-10 Force max component initial, final = 0.215253 1.28697e-10 Final line search alpha, max atom move = 1 1.28697e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66256 | 0.66256 | 0.66256 | 0.0 | 85.47 Neigh | 0.019801 | 0.019801 | 0.019801 | 0.0 | 2.55 Comm | 0.022221 | 0.022221 | 0.022221 | 0.0 | 2.87 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.10 Other | | 0.06977 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 39 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 : 807397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807397 -389.25743 -389.25743 156.56651 57.700064 138.06112 273.93834 -389.25743 0 807400 -389.25781 -389.25781 483.26628 472.2745 444.72897 532.79536 -389.25781 0 807500 -389.26025 -389.26025 -0.5678242 0.99200314 -0.98925359 -1.7062222 -389.26025 0 807600 -389.26027 -389.26027 -0.21122568 -0.030612695 -0.078479444 -0.52458489 -389.26027 0 807700 -389.26027 -389.26027 -0.42479903 -0.46063895 -0.088231944 -0.72552621 -389.26027 0 807800 -389.26027 -389.26027 -0.16120591 0.084292408 -0.49776872 -0.070141413 -389.26027 0 807900 -389.26027 -389.26027 -0.19607565 -0.17481784 -0.22499161 -0.1884175 -389.26027 0 808000 -389.26027 -389.26027 -0.0042606001 -0.0035786649 -0.0049868002 -0.0042163354 -389.26027 0 808100 -389.26027 -389.26027 -7.753959e-07 5.1621199e-07 -2.1218775e-06 -7.2052218e-07 -389.26027 0 808200 -389.26027 -389.26027 2.0313115e-07 2.681599e-07 1.4132902e-07 1.9990452e-07 -389.26027 0 808235 -389.26027 -389.26027 -8.2543426e-09 -1.2004775e-08 -1.1454987e-08 -1.3032657e-09 -389.26027 0 Loop time of 0.906954 on 1 procs for 838 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 = -389.257425268 -389.26026767 -389.26026767 Force two-norm initial, final = 0.408439 2.50667e-11 Force max component initial, final = 0.330439 1.44881e-11 Final line search alpha, max atom move = 1 1.44881e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78138 | 0.78138 | 0.78138 | 0.0 | 86.15 Neigh | 0.018806 | 0.018806 | 0.018806 | 0.0 | 2.07 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 2.82 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.10 Other | | 0.08007 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 808235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808235 -389.18371 -389.18371 215.97008 106.51206 161.01058 380.38759 -389.18371 0 808300 -389.18851 -389.18851 -0.20940616 14.23437 23.257104 -38.119693 -389.18851 0 808400 -389.18865 -389.18865 0.03183559 -0.34968299 0.18284383 0.26234594 -389.18865 0 808500 -389.18865 -389.18865 0.040066527 -0.29392692 0.085254516 0.32887199 -389.18865 0 808600 -389.18865 -389.18865 -0.045987055 -0.64683373 -0.64029766 1.1491702 -389.18865 0 808700 -389.18865 -389.18865 0.010911318 -0.02109495 0.0061535769 0.047675327 -389.18865 0 808800 -389.18865 -389.18865 -0.0014605018 -0.0030789757 -0.0025045349 0.0012020053 -389.18865 0 808900 -389.18865 -389.18865 -0.00050512381 -0.00044100412 -0.00049635652 -0.0005780108 -389.18865 0 809000 -389.18865 -389.18865 1.2177938e-07 -7.5079127e-06 -3.7929381e-05 4.5802632e-05 -389.18865 0 809100 -389.18865 -389.18865 -1.6633528e-08 -8.3148506e-09 1.8888284e-08 -6.0474017e-08 -389.18865 0 809189 -389.18865 -389.18865 4.3736789e-09 -2.1048074e-09 1.5036377e-08 1.8946732e-10 -389.18865 0 Loop time of 1.04383 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183713299 -389.188648627 -389.188648627 Force two-norm initial, final = 0.550831 1.88141e-11 Force max component initial, final = 0.458995 1.8149e-11 Final line search alpha, max atom move = 1 1.8149e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88545 | 0.88545 | 0.88545 | 0.0 | 84.83 Neigh | 0.036286 | 0.036286 | 0.036286 | 0.0 | 3.48 Comm | 0.030247 | 0.030247 | 0.030247 | 0.0 | 2.90 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.10 Other | | 0.09065 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 809189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809189 -389.11079 -389.11079 278.10219 169.46297 178.55654 486.28708 -389.11079 0 809200 -389.11644 -389.11644 59.889115 106.56903 77.087534 -3.9892224 -389.11644 0 809300 -389.11827 -389.11827 -20.072677 -37.892184 -18.085319 -4.2405277 -389.11827 0 809400 -389.11837 -389.11837 3.9290506 11.012038 -2.7769808 3.5520948 -389.11837 0 809500 -389.11837 -389.11837 -2.9974547 -2.3607606 -1.6939506 -4.9376528 -389.11837 0 809600 -389.11837 -389.11837 -1.1900579 -1.5579558 -1.5572769 -0.45494094 -389.11837 0 809700 -389.11837 -389.11837 -0.080442158 -0.16747523 -0.094424188 0.020572945 -389.11837 0 809800 -389.11837 -389.11837 -0.14725707 -0.11999706 -0.15080307 -0.17097107 -389.11837 0 809900 -389.11837 -389.11837 -0.12358717 -0.15845858 -0.094079349 -0.11822359 -389.11837 0 809930 -389.11837 -389.11837 -0.0039384399 -0.00064753224 -0.0020311168 -0.0091366706 -389.11837 0 Loop time of 0.900884 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 = energy tolerance Energy initial, next-to-last, final = -389.110793794 -389.118369454 -389.118369454 Force two-norm initial, final = 0.696153 3.53137e-05 Force max component initial, final = 0.587064 1.10302e-05 Final line search alpha, max atom move = 1 1.10302e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72184 | 0.72184 | 0.72184 | 0.0 | 80.13 Neigh | 0.07383 | 0.07383 | 0.07383 | 0.0 | 8.20 Comm | 0.028052 | 0.028052 | 0.028052 | 0.0 | 3.11 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.09 Other | | 0.07617 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809930 -389.04883 -389.04883 334.04896 239.36085 186.34564 576.44039 -389.04883 0 810000 -389.05863 -389.05863 64.793639 56.491832 92.666329 45.222758 -389.05863 0 810100 -389.05899 -389.05899 -27.30831 -29.141243 -28.508306 -24.275379 -389.05899 0 810200 -389.059 -389.059 -1.2540543 -2.5336592 -0.40386797 -0.82463576 -389.059 0 810300 -389.059 -389.059 -0.15263923 -0.17672224 -0.24050004 -0.04069541 -389.059 0 810400 -389.059 -389.059 -0.00057275821 0.002553671 -0.0031101816 -0.001161764 -389.059 0 810500 -389.059 -389.059 -0.001164781 -0.0019759135 0.00030450355 -0.0018229331 -389.059 0 810600 -389.059 -389.059 -0.00019737813 -0.0010030185 0.00020910883 0.00020177527 -389.059 0 810700 -389.059 -389.059 2.5032712e-06 -3.0624434e-06 6.298816e-06 4.2734411e-06 -389.059 0 810765 -389.059 -389.059 2.046588e-08 2.0251543e-08 2.0835571e-08 2.0310527e-08 -389.059 0 Loop time of 0.948147 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 = -389.048825964 -389.058998262 -389.058998262 Force two-norm initial, final = 0.824473 5.01282e-11 Force max component initial, final = 0.696364 2.51886e-11 Final line search alpha, max atom move = 1 2.51886e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7862 | 0.7862 | 0.7862 | 0.0 | 82.92 Neigh | 0.052663 | 0.052663 | 0.052663 | 0.0 | 5.55 Comm | 0.027845 | 0.027845 | 0.027845 | 0.0 | 2.94 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.10 Other | | 0.08035 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 105 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 : 810765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810765 -389.00682 -389.00682 372.46908 304.05044 180.80297 632.55382 -389.00682 0 810800 -389.01735 -389.01735 9.2041992 11.754595 4.6008837 11.257119 -389.01735 0 810900 -389.0184 -389.0184 -1.6003567 5.4537047 -8.2958203 -1.9589546 -389.0184 0 811000 -389.01841 -389.01841 0.9920324 2.1202411 -0.10281644 0.95867255 -389.01841 0 811100 -389.01841 -389.01841 1.0129175 2.0784649 0.51654933 0.44373835 -389.01841 0 811200 -389.01842 -389.01842 0.10317749 -0.25063406 0.10886949 0.45129705 -389.01842 0 811300 -389.01842 -389.01842 0.049836765 0.1101266 0.090127067 -0.050743369 -389.01842 0 811400 -389.01842 -389.01842 0.017251307 0.027625573 0.029414442 -0.0052860954 -389.01842 0 811500 -389.01842 -389.01842 -0.0032344677 -0.0031855315 -0.0036133634 -0.0029045082 -389.01842 0 811530 -389.01842 -389.01842 1.2261297e-05 0.00097886003 -0.0072273054 0.0062852293 -389.01842 0 Loop time of 0.877129 on 1 procs for 765 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 = -389.006824095 -389.018415361 -389.018415361 Force two-norm initial, final = 0.910465 1.17617e-05 Force max component initial, final = 0.764789 8.74643e-06 Final line search alpha, max atom move = 1 8.74643e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73106 | 0.73106 | 0.73106 | 0.0 | 83.35 Neigh | 0.043941 | 0.043941 | 0.043941 | 0.0 | 5.01 Comm | 0.025307 | 0.025307 | 0.025307 | 0.0 | 2.89 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.10 Other | | 0.07581 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 84 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 : 811530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811530 -389.01599 -389.01599 47.702876 14.356889 44.453351 84.298388 -389.01599 0 811600 -389.01613 -389.01613 4.2694976 4.160613 6.2571132 2.3907667 -389.01613 0 811700 -389.01613 -389.01613 0.4101305 -0.17352688 -0.0089400759 1.4128585 -389.01613 0 811800 -389.01613 -389.01613 0.10264427 0.15226974 -0.051799387 0.20746245 -389.01613 0 811900 -389.01613 -389.01613 0.46693074 0.62526617 0.47996166 0.29556439 -389.01613 0 812000 -389.01613 -389.01613 0.019486127 0.029771905 0.027853969 0.00083250624 -389.01613 0 812100 -389.01613 -389.01613 -1.8319381e-05 -4.694075e-05 -4.5293703e-05 3.7276311e-05 -389.01613 0 812200 -389.01613 -389.01613 2.9982327e-07 5.3397574e-07 5.1763969e-07 -1.5214562e-07 -389.01613 0 812300 -389.01613 -389.01613 5.8419885e-08 7.9705597e-08 5.2967313e-08 4.2586745e-08 -389.01613 0 812385 -389.01613 -389.01613 -7.8455856e-10 -8.5703969e-10 2.2174564e-09 -3.7140924e-09 -389.01613 0 Loop time of 0.959641 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 = -389.015992893 -389.016132161 -389.016132161 Force two-norm initial, final = 0.118907 6.32185e-12 Force max component initial, final = 0.102017 4.49472e-12 Final line search alpha, max atom move = 1 4.49472e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82865 | 0.82865 | 0.82865 | 0.0 | 86.35 Neigh | 0.014405 | 0.014405 | 0.014405 | 0.0 | 1.50 Comm | 0.027544 | 0.027544 | 0.027544 | 0.0 | 2.87 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.10 Other | | 0.08792 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 812385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812385 -388.98845 -388.98845 387.74265 351.50891 166.28884 645.4302 -388.98845 0 812400 -388.99708 -388.99708 -25.423319 -40.146092 -32.290969 -3.832897 -388.99708 0 812500 -388.99928 -388.99928 -41.462407 -57.308044 -40.541772 -26.537406 -388.99928 0 812600 -388.99935 -388.99935 2.3849243 -0.77144482 2.3144155 5.6118024 -388.99935 0 812700 -388.99936 -388.99936 0.80203483 -0.069652366 2.3458941 0.12986279 -388.99936 0 812800 -388.99936 -388.99936 -0.041191462 0.033074853 -0.12030147 -0.036347769 -388.99936 0 812900 -388.99936 -388.99936 0.00077233939 -0.010656238 0.0035408206 0.0094324351 -388.99936 0 812994 -388.99936 -388.99936 -0.00028595093 -0.00031633669 -0.00045895549 -8.2560593e-05 -388.99936 0 Loop time of 0.729984 on 1 procs for 609 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 = -388.988454397 -388.999359659 -388.999359659 Force two-norm initial, final = 0.940505 1.05445e-06 Force max component initial, final = 0.781177 5.56063e-07 Final line search alpha, max atom move = 1 5.56063e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58329 | 0.58329 | 0.58329 | 0.0 | 79.91 Neigh | 0.06057 | 0.06057 | 0.06057 | 0.0 | 8.30 Comm | 0.023054 | 0.023054 | 0.023054 | 0.0 | 3.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.10 Other | | 0.06221 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812994 -388.99288 -388.99288 363.22002 360.11806 135.17578 594.36621 -388.99288 0 813000 -388.99734 -388.99734 15.241219 86.358673 -74.592991 33.957974 -388.99734 0 813100 -389.00097 -389.00097 58.78546 71.497906 44.098215 60.76026 -389.00097 0 813200 -389.00105 -389.00105 -0.46468806 -1.7581254 0.70642572 -0.34236446 -389.00105 0 813300 -389.00105 -389.00105 -0.28366826 -0.50654362 -0.22026033 -0.12420083 -389.00105 0 813400 -389.00105 -389.00105 0.20915779 0.013025581 0.28772067 0.32672711 -389.00105 0 813500 -389.00105 -389.00105 -0.034460869 -0.031797045 -0.036355607 -0.035229954 -389.00105 0 813600 -389.00105 -389.00105 0.00010763649 -0.00069005733 -0.00064806884 0.0016610357 -389.00105 0 813700 -389.00105 -389.00105 2.6549377e-05 2.6922335e-05 2.667769e-05 2.6048105e-05 -389.00105 0 813800 -389.00105 -389.00105 -1.4520431e-08 -1.8454736e-08 9.9995338e-09 -3.5106092e-08 -389.00105 0 813865 -389.00105 -389.00105 -1.4078032e-08 -2.8492226e-08 -1.5984722e-08 2.2428533e-09 -389.00105 0 Loop time of 0.929192 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992880086 -389.00104581 -389.00104581 Force two-norm initial, final = 0.87961 4.0212e-11 Force max component initial, final = 0.720035 3.45361e-11 Final line search alpha, max atom move = 1 3.45361e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79047 | 0.79047 | 0.79047 | 0.0 | 85.07 Neigh | 0.027756 | 0.027756 | 0.027756 | 0.0 | 2.99 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 3.00 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.10 Other | | 0.08188 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 813865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813865 -389.00925 -389.00925 313.23097 334.48617 100.44377 504.76296 -389.00925 0 813900 -389.0137 -389.0137 87.754452 103.9072 163.22507 -3.8689187 -389.0137 0 814000 -389.01438 -389.01438 -1.9812838 0.21047867 -3.7824889 -2.3718411 -389.01438 0 814100 -389.01439 -389.01439 0.25303727 0.36951728 0.24243579 0.14715874 -389.01439 0 814200 -389.01439 -389.01439 0.30778611 0.66385108 0.66034244 -0.40083519 -389.01439 0 814300 -389.01439 -389.01439 -0.006734074 -0.12733186 0.073999384 0.033130255 -389.01439 0 814400 -389.01439 -389.01439 -0.00060782538 -0.00066086501 -0.00025836738 -0.00090424375 -389.01439 0 814500 -389.01439 -389.01439 -1.0359574e-06 -1.8778317e-06 -1.4228336e-06 1.9279318e-07 -389.01439 0 814600 -389.01439 -389.01439 1.8093658e-07 1.143899e-07 6.2983065e-08 3.6543678e-07 -389.01439 0 814659 -389.01439 -389.01439 -3.0118359e-08 -3.0481509e-08 -2.5236929e-08 -3.4636639e-08 -389.01439 0 Loop time of 0.909899 on 1 procs for 794 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 = -389.009252688 -389.014386563 -389.014386563 Force two-norm initial, final = 0.76006 6.61278e-11 Force max component initial, final = 0.611968 4.1994e-11 Final line search alpha, max atom move = 1 4.1994e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75867 | 0.75867 | 0.75867 | 0.0 | 83.38 Neigh | 0.041106 | 0.041106 | 0.041106 | 0.0 | 4.52 Comm | 0.027898 | 0.027898 | 0.027898 | 0.0 | 3.07 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.08124 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 83 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 : 814659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814659 -389.02963 -389.02963 248.00276 282.57941 66.97767 394.45119 -389.02963 0 814700 -389.03221 -389.03221 -17.753588 -29.651248 -1.4159048 -22.193612 -389.03221 0 814800 -389.0324 -389.0324 -0.142753 -0.23699625 1.7084485 -1.8997112 -389.0324 0 814900 -389.0324 -389.0324 -0.4878939 -0.58732812 0.023587424 -0.899941 -389.0324 0 815000 -389.0324 -389.0324 0.22663565 0.1347213 -0.071527871 0.61671352 -389.0324 0 815100 -389.0324 -389.0324 -0.16444403 -0.18223716 -0.14512872 -0.16596621 -389.0324 0 815200 -389.0324 -389.0324 -7.697851e-05 -0.00019410889 -0.00013318389 9.6357255e-05 -389.0324 0 815300 -389.0324 -389.0324 -2.0548438e-05 -2.6844767e-05 -6.6943027e-06 -2.8106244e-05 -389.0324 0 815400 -389.0324 -389.0324 -9.3991005e-09 -5.3128359e-08 -3.8517876e-08 6.3448934e-08 -389.0324 0 815500 -389.0324 -389.0324 -1.3777467e-08 5.4455228e-09 -4.43619e-09 -4.2341733e-08 -389.0324 0 815502 -389.0324 -389.0324 -2.9982367e-09 -8.1329626e-09 -6.5662616e-09 5.7045139e-09 -389.0324 0 Loop time of 0.939425 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 = -389.029632185 -389.03239992 -389.03239992 Force two-norm initial, final = 0.605148 2.59517e-11 Force max component initial, final = 0.47852 9.86861e-12 Final line search alpha, max atom move = 1 9.86861e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79331 | 0.79331 | 0.79331 | 0.0 | 84.45 Neigh | 0.034172 | 0.034172 | 0.034172 | 0.0 | 3.64 Comm | 0.027889 | 0.027889 | 0.027889 | 0.0 | 2.97 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.10 Other | | 0.08295 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 69 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 : 815502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815502 -389.04815 -389.04815 175.1944 213.65244 36.889036 275.04173 -389.04815 0 815600 -389.04937 -389.04937 -2.8086492 -2.2355849 -3.6704024 -2.5199604 -389.04937 0 815700 -389.04939 -389.04939 -1.2835495 -0.39805694 -1.7026125 -1.749979 -389.04939 0 815800 -389.04939 -389.04939 -0.44383037 -0.31139618 0.090108824 -1.1102038 -389.04939 0 815900 -389.04939 -389.04939 -0.0082427247 -0.056571253 0.14348835 -0.11164528 -389.04939 0 816000 -389.04939 -389.04939 -0.0042693621 -0.0040124445 -0.0043850416 -0.0044106002 -389.04939 0 816100 -389.04939 -389.04939 -9.866915e-07 -1.5553286e-06 -1.6552455e-06 2.5049955e-07 -389.04939 0 816200 -389.04939 -389.04939 -1.2200116e-08 -1.1543644e-08 -4.6694074e-10 -2.4589763e-08 -389.04939 0 816300 -389.04939 -389.04939 1.6116066e-10 1.2648949e-09 1.57344e-09 -2.354853e-09 -389.04939 0 816324 -389.04939 -389.04939 -1.4193314e-08 -3.1737895e-09 -1.7694684e-08 -2.1711468e-08 -389.04939 0 Loop time of 0.952281 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 = -389.048151131 -389.049386423 -389.049386423 Force two-norm initial, final = 0.432068 3.49023e-11 Force max component initial, final = 0.333807 2.63509e-11 Final line search alpha, max atom move = 1 2.63509e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7915 | 0.7915 | 0.7915 | 0.0 | 83.12 Neigh | 0.04551 | 0.04551 | 0.04551 | 0.0 | 4.78 Comm | 0.02886 | 0.02886 | 0.02886 | 0.0 | 3.03 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.10 Other | | 0.08527 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 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 : 816324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816324 -389.06089 -389.06089 102.94052 138.47895 10.876563 159.46606 -389.06089 0 816400 -389.06128 -389.06128 -2.3864934 -2.0453098 -4.2784416 -0.83572871 -389.06128 0 816500 -389.06129 -389.06129 0.016438091 0.010304008 -0.0043337672 0.043344032 -389.06129 0 816600 -389.06129 -389.06129 -0.030881559 -0.046331037 -0.021433923 -0.024879717 -389.06129 0 816700 -389.06129 -389.06129 -0.0031254418 -0.00078348986 -0.015744883 0.0071520477 -389.06129 0 816800 -389.06129 -389.06129 -0.0013319204 0.0020349989 0.00032314497 -0.0063539052 -389.06129 0 816900 -389.06129 -389.06129 -1.8097218e-05 2.1037249e-05 -1.7464742e-05 -5.7864161e-05 -389.06129 0 816939 -389.06129 -389.06129 1.1997991e-05 -0.00017763791 0.0001157178 9.7914085e-05 -389.06129 0 Loop time of 0.630906 on 1 procs for 615 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060887474 -389.061287622 -389.061287622 Force two-norm initial, final = 0.260576 2.86457e-07 Force max component initial, final = 0.193593 2.15663e-07 Final line search alpha, max atom move = 1 2.15663e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5404 | 0.5404 | 0.5404 | 0.0 | 85.65 Neigh | 0.015435 | 0.015435 | 0.015435 | 0.0 | 2.45 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 2.96 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.10 Other | | 0.0557 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 816939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816939 -389.06565 -389.06565 34.585219 62.834579 -12.037562 52.958638 -389.06565 0 817000 -389.06569 -389.06569 -0.034457491 0.68816192 0.059281798 -0.85081619 -389.06569 0 817100 -389.06569 -389.06569 -0.18326658 -0.13270628 -0.087001302 -0.33009217 -389.06569 0 817200 -389.06569 -389.06569 -0.23456324 -0.29517489 -0.26626665 -0.14224819 -389.06569 0 817300 -389.06569 -389.06569 -0.2697763 -0.25260402 -0.25408914 -0.30263574 -389.06569 0 817400 -389.06569 -389.06569 0.00035440104 0.00062729046 0.00050316577 -6.7253122e-05 -389.06569 0 817500 -389.06569 -389.06569 9.585025e-07 1.1217163e-06 9.6522104e-07 7.8857019e-07 -389.06569 0 817600 -389.06569 -389.06569 5.9127604e-08 8.1510951e-08 4.4053008e-08 5.1818853e-08 -389.06569 0 817700 -389.06569 -389.06569 2.4602871e-10 4.2960543e-09 -3.0904143e-09 -4.6755383e-10 -389.06569 0 817711 -389.06569 -389.06569 3.2472696e-09 2.0685079e-09 4.2592044e-09 3.4140964e-09 -389.06569 0 Loop time of 0.798704 on 1 procs for 772 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 = -389.065647851 -389.065693202 -389.065693202 Force two-norm initial, final = 0.101912 7.90109e-12 Force max component initial, final = 0.0762937 5.1721e-12 Final line search alpha, max atom move = 1 5.1721e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69737 | 0.69737 | 0.69737 | 0.0 | 87.31 Neigh | 0.0061378 | 0.0061378 | 0.0061378 | 0.0 | 0.77 Comm | 0.022479 | 0.022479 | 0.022479 | 0.0 | 2.81 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.10 Other | | 0.07176 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 817711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817711 -389.06164 -389.06164 -31.57338 -12.733261 -33.589259 -48.397621 -389.06164 0 817800 -389.06167 -389.06167 0.17229771 0.26579005 0.29430643 -0.043203357 -389.06167 0 817900 -389.06167 -389.06167 0.75030385 0.11946537 0.88072797 1.2507182 -389.06167 0 818000 -389.06167 -389.06167 0.065293578 0.034838751 0.091117185 0.069924797 -389.06167 0 818100 -389.06167 -389.06167 -0.055507342 -0.052272263 -0.054431846 -0.059817918 -389.06167 0 818187 -389.06167 -389.06167 0.0050666976 0.0051938693 0.0051946625 0.0048115609 -389.06167 0 Loop time of 0.512441 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 = -389.061637057 -389.061673363 -389.061673363 Force two-norm initial, final = 0.0744116 1.21332e-05 Force max component initial, final = 0.0587675 6.30751e-06 Final line search alpha, max atom move = 1 6.30751e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4434 | 0.4434 | 0.4434 | 0.0 | 86.53 Neigh | 0.0077586 | 0.0077586 | 0.0077586 | 0.0 | 1.51 Comm | 0.01473 | 0.01473 | 0.01473 | 0.0 | 2.87 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.10 Other | | 0.04598 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 818187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818187 -389.04935 -389.04935 -97.523001 -88.080229 -55.499006 -148.98977 -389.04935 0 818200 -389.04965 -389.04965 14.931409 66.544682 -8.0706286 -13.679826 -389.04965 0 818300 -389.04971 -389.04971 -0.081807482 1.0205605 -1.1364371 -0.12954594 -389.04971 0 818400 -389.04971 -389.04971 -0.025944026 0.13812763 -0.15787236 -0.058087353 -389.04971 0 818500 -389.04971 -389.04971 -0.00088090312 -0.00028563063 -0.0012977259 -0.0010593528 -389.04971 0 818561 -389.04971 -389.04971 5.6976782e-07 -4.2532477e-07 1.6860999e-06 4.4852828e-07 -389.04971 0 Loop time of 0.415254 on 1 procs for 374 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 = -389.049353621 -389.049710231 -389.049710231 Force two-norm initial, final = 0.224544 1.79991e-08 Force max component initial, final = 0.180904 4.96757e-09 Final line search alpha, max atom move = 1 4.96757e-09 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34619 | 0.34619 | 0.34619 | 0.0 | 83.37 Neigh | 0.020262 | 0.020262 | 0.020262 | 0.0 | 4.88 Comm | 0.012396 | 0.012396 | 0.012396 | 0.0 | 2.99 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.10 Other | | 0.03591 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 818561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818561 -389.03068 -389.03068 -165.33515 -163.11256 -79.529959 -253.36293 -389.03068 0 818600 -389.03171 -389.03171 2.4503851 3.7705097 1.5961331 1.9845124 -389.03171 0 818700 -389.03178 -389.03178 1.2161558e-05 0.06372492 -0.077489814 0.013801379 -389.03178 0 818800 -389.03178 -389.03178 0.075203059 -0.03915059 0.20447598 0.060283791 -389.03178 0 818900 -389.03178 -389.03178 0.00137434 0.00057880525 0.0017264179 0.0018177969 -389.03178 0 818985 -389.03178 -389.03178 2.5197238e-06 3.6529454e-06 2.1685171e-06 1.7377089e-06 -389.03178 0 Loop time of 0.466771 on 1 procs for 424 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 = -389.030678783 -389.03178487 -389.03178487 Force two-norm initial, final = 0.384866 5.63821e-09 Force max component initial, final = 0.307586 4.43381e-09 Final line search alpha, max atom move = 1 4.43381e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38724 | 0.38724 | 0.38724 | 0.0 | 82.96 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 5.37 Comm | 0.014101 | 0.014101 | 0.014101 | 0.0 | 3.02 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.09 Other | | 0.03986 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 818985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818985 -389.00913 -389.00913 -236.1649 -236.49467 -106.9765 -365.02352 -389.00913 0 819000 -389.01103 -389.01103 21.411866 107.73622 -77.397033 33.896414 -389.01103 0 819100 -389.01164 -389.01164 -1.9924134 -1.694261 -3.7076811 -0.57529806 -389.01164 0 819200 -389.01165 -389.01165 -0.28267159 -1.5266682 -1.9708867 2.6495401 -389.01165 0 819300 -389.01165 -389.01165 -0.10059859 -0.34095317 -0.088995807 0.12815322 -389.01165 0 819400 -389.01165 -389.01165 0.0084904868 0.0050456584 -0.022013982 0.042439783 -389.01165 0 819500 -389.01165 -389.01165 0.0010626591 0.0010307325 0.0011172427 0.0010400022 -389.01165 0 819600 -389.01165 -389.01165 9.4804292e-05 -0.00014825185 0.00093966765 -0.00050700293 -389.01165 0 819700 -389.01165 -389.01165 6.0794335e-07 -8.842555e-06 -3.9035375e-05 4.970176e-05 -389.01165 0 819800 -389.01165 -389.01165 -2.0875119e-09 -1.2203335e-08 -7.7719886e-09 1.3712788e-08 -389.01165 0 819900 -389.01165 -389.01165 1.3254271e-09 4.8108476e-09 7.6834826e-09 -8.5180489e-09 -389.01165 0 819903 -389.01165 -389.01165 -1.0753472e-09 2.4228987e-09 -5.7297577e-09 8.081746e-11 -389.01165 0 Loop time of 1.06213 on 1 procs for 918 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 = -389.009128563 -389.011654059 -389.011654059 Force two-norm initial, final = 0.553137 8.60628e-12 Force max component initial, final = 0.443018 6.95032e-12 Final line search alpha, max atom move = 1 6.95032e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89438 | 0.89438 | 0.89438 | 0.0 | 84.21 Neigh | 0.038252 | 0.038252 | 0.038252 | 0.0 | 3.60 Comm | 0.031507 | 0.031507 | 0.031507 | 0.0 | 2.97 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0010047 | 0.0010047 | 0.0010047 | 0.0 | 0.09 Other | | 0.09675 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 819903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819903 -388.99034 -388.99034 -307.80881 -302.37723 -137.43952 -483.60968 -388.99034 0 820000 -388.99522 -388.99522 3.315836 22.23351 -3.6038054 -8.6821964 -388.99522 0 820100 -388.99532 -388.99532 -0.23506602 -0.3708876 -0.22674244 -0.10756801 -388.99532 0 820200 -388.99532 -388.99532 -0.57977514 -1.0219336 -1.1055154 0.3881236 -388.99532 0 820300 -388.99532 -388.99532 0.019531437 0.030501549 0.016584433 0.011508329 -388.99532 0 820388 -388.99532 -388.99532 -0.02065882 -0.015781827 -0.01995472 -0.026239911 -388.99532 0 Loop time of 0.57413 on 1 procs for 485 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 = -388.990337364 -388.995317573 -388.995317573 Force two-norm initial, final = 0.72486 4.43962e-05 Force max component initial, final = 0.58668 3.18317e-05 Final line search alpha, max atom move = 1 3.18317e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45614 | 0.45614 | 0.45614 | 0.0 | 79.45 Neigh | 0.052077 | 0.052077 | 0.052077 | 0.0 | 9.07 Comm | 0.01813 | 0.01813 | 0.01813 | 0.0 | 3.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.09 Other | | 0.04718 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 108 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 : 820388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820388 -388.98262 -388.98262 -375.60379 -352.41302 -169.40564 -604.9927 -388.98262 0 820400 -388.98824 -388.98824 25.405809 29.153899 36.043597 11.019929 -388.98824 0 820500 -388.9913 -388.9913 -24.895484 -32.91208 -51.86508 10.090707 -388.9913 0 820600 -388.99137 -388.99137 0.29217439 2.1585551 -1.0084486 -0.27358333 -388.99137 0 820700 -388.99138 -388.99138 0.65652572 0.48487432 1.2417568 0.242946 -388.99138 0 820800 -388.99138 -388.99138 -2.4533781 -1.5085375 -3.119644 -2.7319529 -388.99138 0 820900 -388.99138 -388.99138 -0.0072406075 0.019060498 -0.10365896 0.062876636 -388.99138 0 821000 -388.99138 -388.99138 -0.079992831 -0.075793982 -0.097809527 -0.066374984 -388.99138 0 821100 -388.99138 -388.99138 -0.052577359 -0.054120848 -0.049189305 -0.054421924 -388.99138 0 821200 -388.99138 -388.99138 0.0003195443 0.0003230782 0.00042705332 0.00020850139 -388.99138 0 821300 -388.99138 -388.99138 7.3760484e-08 3.5513291e-07 1.1729189e-06 -1.3067704e-06 -388.99138 0 821400 -388.99138 -388.99138 -4.3965349e-07 -4.4132694e-07 -3.9979654e-07 -4.7783699e-07 -388.99138 0 821500 -388.99138 -388.99138 1.0770856e-08 1.6905536e-08 1.5981282e-08 -5.7425081e-10 -388.99138 0 821600 -388.99138 -388.99138 2.4113578e-09 2.5919791e-09 2.2844564e-09 2.357638e-09 -388.99138 0 Loop time of 1.35083 on 1 procs for 1212 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 = -388.982615256 -388.99137649 -388.99137649 Force two-norm initial, final = 0.890875 5.24444e-12 Force max component initial, final = 0.733449 3.13982e-12 Final line search alpha, max atom move = 1 3.13982e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1507 | 1.1507 | 1.1507 | 0.0 | 85.19 Neigh | 0.039274 | 0.039274 | 0.039274 | 0.0 | 2.91 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 2.92 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.10 Other | | 0.1198 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 81 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 : 821600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821600 -388.99673 -388.99673 -432.48419 -377.74283 -200.16045 -719.5493 -388.99673 0 821700 -389.0099 -389.0099 -160.77103 -264.0817 -76.929481 -141.30191 -389.0099 0 821800 -389.01004 -389.01004 -7.5897402 -4.3973635 -14.08719 -4.284667 -389.01004 0 821900 -389.01005 -389.01005 -2.2266306 -3.1336975 -1.3789328 -2.1672615 -389.01005 0 822000 -389.01007 -389.01007 2.6331199 3.7516794 2.6712746 1.4764056 -389.01007 0 822100 -389.01007 -389.01007 0.94317524 0.89309331 0.61821627 1.3182161 -389.01007 0 822200 -389.01007 -389.01007 0.24677415 0.19287129 0.71447872 -0.16702758 -389.01007 0 822300 -389.01007 -389.01007 0.083832165 -0.13312933 0.2509743 0.13365153 -389.01007 0 822373 -389.01007 -389.01007 -0.00028145541 0.0016522244 -0.001161257 -0.0013353336 -389.01007 0 Loop time of 0.90852 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996728421 -389.010067222 -389.010067222 Force two-norm initial, final = 1.03653 1.35611e-05 Force max component initial, final = 0.871534 3.60136e-06 Final line search alpha, max atom move = 1 3.60136e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73325 | 0.73325 | 0.73325 | 0.0 | 80.71 Neigh | 0.069733 | 0.069733 | 0.069733 | 0.0 | 7.68 Comm | 0.027965 | 0.027965 | 0.027965 | 0.0 | 3.08 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07654 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 135 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822373 -389.04254 -389.04254 -464.88328 -368.17162 -222.84017 -803.63805 -389.04254 0 822400 -389.05527 -389.05527 -23.346904 -15.147974 -13.517138 -41.375598 -389.05527 0 822500 -389.05881 -389.05881 -23.878298 -8.876921 -48.264606 -14.493368 -389.05881 0 822600 -389.05895 -389.05895 -4.1810053 5.136569 -10.292121 -7.3874641 -389.05895 0 822700 -389.05896 -389.05896 -0.70855855 -0.76411758 -0.756744 -0.60481406 -389.05896 0 822800 -389.05896 -389.05896 -0.4771484 -1.2110869 -0.22678947 0.0064312301 -389.05896 0 822900 -389.05896 -389.05896 -0.074282477 0.024620231 -0.062158665 -0.185309 -389.05896 0 823000 -389.05896 -389.05896 -0.075149788 -0.025684921 -0.21539131 0.015626863 -389.05896 0 823100 -389.05896 -389.05896 -0.015123705 -0.01802956 -0.015935895 -0.011405659 -389.05896 0 823200 -389.05896 -389.05896 -0.0058202732 -0.010898572 0.0030715824 -0.0096338304 -389.05896 0 823300 -389.05896 -389.05896 -0.00011680866 -0.0003114241 -0.00037174738 0.00033274552 -389.05896 0 823400 -389.05896 -389.05896 -5.563229e-06 1.2750422e-05 5.6382923e-06 -3.5078401e-05 -389.05896 0 823500 -389.05896 -389.05896 -1.7666552e-08 -5.9224882e-08 -1.883248e-07 1.9455003e-07 -389.05896 0 823600 -389.05896 -389.05896 -8.5711462e-09 -1.8444267e-08 -9.9816167e-10 -6.2710097e-09 -389.05896 0 823645 -389.05896 -389.05896 -1.2313959e-09 -9.0507327e-09 -5.9203666e-10 5.9485815e-09 -389.05896 0 Loop time of 1.48115 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042544073 -389.058962869 -389.058962869 Force two-norm initial, final = 1.13082 1.34468e-11 Force max component initial, final = 0.972266 1.09355e-11 Final line search alpha, max atom move = 1 1.09355e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 82.52 Neigh | 0.085557 | 0.085557 | 0.085557 | 0.0 | 5.78 Comm | 0.044755 | 0.044755 | 0.044755 | 0.0 | 3.02 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.02 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.10 Other | | 0.1268 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 171 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823645 -389.1214 -389.1214 -459.28323 -321.24648 -228.1717 -828.43149 -389.1214 0 823700 -389.13604 -389.13604 -6.1374249 -13.042085 3.4182939 -8.7884837 -389.13604 0 823800 -389.13717 -389.13717 -9.0069021 -10.665966 -14.864226 -1.4905141 -389.13717 0 823900 -389.13718 -389.13718 -0.16885089 -0.071037318 -0.084711885 -0.35080346 -389.13718 0 824000 -389.13718 -389.13718 0.030764883 -0.96700802 -0.0016497825 1.0609524 -389.13718 0 824100 -389.13718 -389.13718 -0.0085585976 -0.0075426191 -9.6326872e-05 -0.018036847 -389.13718 0 824200 -389.13718 -389.13718 0.00063340741 0.0037443557 -6.4504537e-05 -0.001779629 -389.13718 0 824262 -389.13718 -389.13718 0.00014507645 0.00021797819 0.00044779406 -0.00023054289 -389.13718 0 Loop time of 0.727756 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 = -389.121402637 -389.137179777 -389.137179777 Force two-norm initial, final = 1.13973 1.34407e-06 Force max component initial, final = 1.00102 5.40478e-07 Final line search alpha, max atom move = 1 5.40478e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5897 | 0.5897 | 0.5897 | 0.0 | 81.03 Neigh | 0.054079 | 0.054079 | 0.054079 | 0.0 | 7.43 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 3.08 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.06081 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 109 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 : 824262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824262 -389.22269 -389.22269 -418.12191 -253.0138 -213.45282 -787.8991 -389.22269 0 824300 -389.2336 -389.2336 35.387999 94.818598 -24.075505 35.420904 -389.2336 0 824400 -389.23501 -389.23501 -8.4864842 -2.698349 -13.089 -9.672104 -389.23501 0 824500 -389.23506 -389.23506 0.33738765 0.92674412 -0.058192335 0.14361116 -389.23506 0 824600 -389.23506 -389.23506 1.1679658 1.8588218 1.3530056 0.29207003 -389.23506 0 824700 -389.23506 -389.23506 -0.43747863 -1.2576601 -0.77384131 0.71906551 -389.23506 0 824800 -389.23506 -389.23506 -0.019027368 -0.019084519 0.057383961 -0.095381545 -389.23506 0 824900 -389.23506 -389.23506 -0.0048128368 0.0054079224 0.011420554 -0.031266987 -389.23506 0 825000 -389.23506 -389.23506 0.024600351 0.031528281 0.031053074 0.011219699 -389.23506 0 825100 -389.23506 -389.23506 -0.00019220671 -0.00032157422 -0.00043175221 0.00017670631 -389.23506 0 825200 -389.23506 -389.23506 -6.9650524e-07 -1.2396447e-07 2.3555202e-06 -4.3210715e-06 -389.23506 0 825300 -389.23506 -389.23506 -1.8961868e-07 -1.9097565e-07 -1.3186964e-07 -2.4601074e-07 -389.23506 0 825372 -389.23506 -389.23506 -6.5355385e-10 -2.9976909e-10 -2.060382e-09 3.9948959e-10 -389.23506 0 Loop time of 1.24707 on 1 procs for 1110 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 = -389.222686698 -389.2350585 -389.2350585 Force two-norm initial, final = 1.06289 1.03845e-11 Force max component initial, final = 0.950967 2.5339e-12 Final line search alpha, max atom move = 1 2.5339e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 84.66 Neigh | 0.043926 | 0.043926 | 0.043926 | 0.0 | 3.52 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 2.90 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.10 Other | | 0.1097 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 825372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825372 -389.33088 -389.33088 -357.61365 -187.42512 -184.15098 -701.26486 -389.33088 0 825400 -389.33792 -389.33792 53.380012 53.850276 94.276361 12.013399 -389.33792 0 825500 -389.33933 -389.33933 4.2186824 4.9633018 4.1697797 3.5229657 -389.33933 0 825600 -389.33934 -389.33934 2.2661419 0.89195913 2.6613747 3.2450919 -389.33934 0 825700 -389.33934 -389.33934 0.91213718 1.1064596 -0.15891474 1.7888667 -389.33934 0 825800 -389.33934 -389.33934 -0.0028578547 -0.039729454 0.047447466 -0.016291576 -389.33934 0 825900 -389.33934 -389.33934 -0.00019901516 9.0463079e-05 -0.00026254529 -0.00042496328 -389.33934 0 826000 -389.33934 -389.33934 -5.1046069e-05 2.0000828e-06 -0.00019089631 3.5758016e-05 -389.33934 0 826004 -389.33934 -389.33934 -3.3997261e-06 -8.3040874e-06 4.7794557e-06 -6.6745466e-06 -389.33934 0 Loop time of 0.749479 on 1 procs for 632 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 = -389.330879077 -389.339340802 -389.339340802 Force two-norm initial, final = 0.931507 2.24543e-08 Force max component initial, final = 0.84564 1.00045e-08 Final line search alpha, max atom move = 1 1.00045e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60563 | 0.60563 | 0.60563 | 0.0 | 80.81 Neigh | 0.056939 | 0.056939 | 0.056939 | 0.0 | 7.60 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 3.10 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.09 Other | | 0.06284 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 109 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 : 826004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826004 -389.43258 -389.43258 -293.49741 -140.98791 -147.54487 -591.95944 -389.43258 0 826100 -389.43777 -389.43777 4.7171405 -5.3767787 13.352276 6.1759242 -389.43777 0 826200 -389.43783 -389.43783 0.081855372 -0.24390133 0.33876995 0.1506975 -389.43783 0 826300 -389.43783 -389.43783 -0.046953669 0.1738184 -0.024929563 -0.28974984 -389.43783 0 826400 -389.43783 -389.43783 -0.00071319579 5.3878598e-05 -0.0024978962 0.00030443023 -389.43783 0 826500 -389.43783 -389.43783 -0.00071656364 -0.00062779974 -0.0008024235 -0.00071946769 -389.43783 0 826600 -389.43783 -389.43783 -1.804404e-08 -4.2442382e-07 -4.1713961e-08 4.1200566e-07 -389.43783 0 826700 -389.43783 -389.43783 1.1361825e-08 2.5589629e-08 1.7958427e-08 -9.4625824e-09 -389.43783 0 826781 -389.43783 -389.43783 -1.3907784e-08 -1.5785577e-08 -1.4155057e-08 -1.1782718e-08 -389.43783 0 Loop time of 0.909767 on 1 procs for 777 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 = -389.432582894 -389.437834574 -389.437834574 Force two-norm initial, final = 0.778009 3.84257e-11 Force max component initial, final = 0.713352 1.90093e-11 Final line search alpha, max atom move = 1 1.90093e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75391 | 0.75391 | 0.75391 | 0.0 | 82.87 Neigh | 0.047421 | 0.047421 | 0.047421 | 0.0 | 5.21 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 3.03 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.09 Other | | 0.0799 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 88 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 : 826781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826781 -389.51855 -389.51855 -234.82606 -119.59628 -108.99957 -475.88233 -389.51855 0 826800 -389.52094 -389.52094 -77.740824 -39.589963 2.2924413 -195.92495 -389.52094 0 826900 -389.52152 -389.52152 12.438574 15.456843 8.2233107 13.635567 -389.52152 0 827000 -389.52153 -389.52153 -0.13281298 -0.12518441 -0.17860791 -0.094646639 -389.52153 0 827100 -389.52153 -389.52153 -0.066587308 -0.064651444 -0.12643971 -0.0086707708 -389.52153 0 827200 -389.52153 -389.52153 0.00024169778 0.0018425049 -0.0036501253 0.0025327137 -389.52153 0 827230 -389.52153 -389.52153 0.00042354906 0.00053070559 0.00039949274 0.00034044886 -389.52153 0 Loop time of 0.537944 on 1 procs for 449 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 = -389.518552229 -389.521526471 -389.521526471 Force two-norm initial, final = 0.62299 1.02259e-06 Force max component initial, final = 0.573191 6.38908e-07 Final line search alpha, max atom move = 1 6.38908e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42209 | 0.42209 | 0.42209 | 0.0 | 78.46 Neigh | 0.054522 | 0.054522 | 0.054522 | 0.0 | 10.14 Comm | 0.017147 | 0.017147 | 0.017147 | 0.0 | 3.19 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.09 Other | | 0.04357 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 104 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 : 827230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827230 -389.58335 -389.58335 -177.14356 -108.96107 -70.702946 -351.76665 -389.58335 0 827300 -389.58475 -389.58475 -23.978973 -26.262251 -23.70916 -21.96551 -389.58475 0 827400 -389.58477 -389.58477 -3.1761959 -3.0983641 -2.0689498 -4.3612738 -389.58477 0 827500 -389.58478 -389.58478 -4.7683888 -4.2088913 -6.1177355 -3.9785397 -389.58478 0 827600 -389.58479 -389.58479 -9.6239581 -9.6454061 -11.28559 -7.9408779 -389.58479 0 827700 -389.5848 -389.5848 -0.88182744 -0.49660311 -0.63970854 -1.5091707 -389.5848 0 827800 -389.5848 -389.5848 -0.68167051 -0.73801766 -1.0085842 -0.29840966 -389.5848 0 827900 -389.5848 -389.5848 -0.5949101 -0.7403259 -0.72487518 -0.31952923 -389.5848 0 828000 -389.5848 -389.5848 0.19439781 0.16742007 0.19716401 0.21860935 -389.5848 0 828075 -389.5848 -389.5848 -0.0035942128 -0.0035957675 -0.003949147 -0.003237724 -389.5848 0 Loop time of 0.95575 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 = -389.583354236 -389.584802353 -389.584802353 Force two-norm initial, final = 0.463329 9.27818e-06 Force max component initial, final = 0.423547 4.75352e-06 Final line search alpha, max atom move = 1 4.75352e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79818 | 0.79818 | 0.79818 | 0.0 | 83.51 Neigh | 0.045758 | 0.045758 | 0.045758 | 0.0 | 4.79 Comm | 0.028453 | 0.028453 | 0.028453 | 0.0 | 2.98 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.10 Other | | 0.08228 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 90 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 : 828075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828075 -389.62437 -389.62437 -113.72312 -85.500332 -33.939552 -221.72947 -389.62437 0 828100 -389.62482 -389.62482 -20.776616 -67.939161 10.792224 -5.1829113 -389.62482 0 828200 -389.6249 -389.6249 1.8231654 2.3398509 1.5581516 1.5714936 -389.6249 0 828300 -389.6249 -389.6249 -0.54504966 -0.33359384 -0.56909005 -0.7324651 -389.6249 0 828400 -389.6249 -389.6249 -0.12605575 -0.2326517 -0.10067604 -0.044839507 -389.6249 0 828500 -389.6249 -389.6249 0.078271126 0.080239306 0.088493547 0.066080526 -389.6249 0 828600 -389.6249 -389.6249 0.0030112791 0.0049947543 0.0072741783 -0.0032350953 -389.6249 0 828700 -389.6249 -389.6249 4.004283e-07 8.7407472e-07 5.4995144e-06 -5.1723042e-06 -389.6249 0 828800 -389.6249 -389.6249 4.8663485e-09 -3.5413467e-08 4.249083e-08 7.5216826e-09 -389.6249 0 828900 -389.6249 -389.6249 -9.0294226e-09 7.8340794e-09 -1.4621475e-07 1.1129241e-07 -389.6249 0 828915 -389.6249 -389.6249 1.2136279e-08 -5.8705993e-09 2.2242679e-08 2.0036757e-08 -389.6249 0 Loop time of 0.984647 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624372535 -389.624897801 -389.624897801 Force two-norm initial, final = 0.295704 4.01414e-11 Force max component initial, final = 0.266909 2.6769e-11 Final line search alpha, max atom move = 1 2.6769e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84215 | 0.84215 | 0.84215 | 0.0 | 85.53 Neigh | 0.022957 | 0.022957 | 0.022957 | 0.0 | 2.33 Comm | 0.028753 | 0.028753 | 0.028753 | 0.0 | 2.92 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.10 Other | | 0.08958 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 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 : 828915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828915 -389.64156 -389.64156 -49.153372 -51.671982 -0.89928443 -94.888849 -389.64156 0 829000 -389.64165 -389.64165 3.4361149 1.247926 3.4738134 5.5866055 -389.64165 0 829100 -389.64165 -389.64165 0.67111227 0.82296189 0.15934056 1.0310343 -389.64165 0 829200 -389.64165 -389.64165 0.4170908 0.11715265 0.35796019 0.77615958 -389.64165 0 829300 -389.64165 -389.64165 0.048402333 0.06342796 0.0041980261 0.077581013 -389.64165 0 829400 -389.64165 -389.64165 0.11239352 0.026423286 0.20466849 0.10608879 -389.64165 0 829500 -389.64165 -389.64165 0.0031476164 0.011450894 -0.0024423426 0.00043429805 -389.64165 0 829576 -389.64165 -389.64165 0.0015243183 0.0063808703 -0.0010207009 -0.00078721443 -389.64165 0 Loop time of 0.7345 on 1 procs for 661 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 = -389.641558276 -389.641647611 -389.641647611 Force two-norm initial, final = 0.132484 1.32107e-05 Force max component initial, final = 0.114206 7.67959e-06 Final line search alpha, max atom move = 1 7.67959e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63723 | 0.63723 | 0.63723 | 0.0 | 86.76 Neigh | 0.0099273 | 0.0099273 | 0.0099273 | 0.0 | 1.35 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.81 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.10 Other | | 0.06588 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 829576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829576 -389.63717 -389.63717 11.60377 -14.389929 26.664334 22.536905 -389.63717 0 829600 -389.63717 -389.63717 -2.0931188 -3.3336162 -0.72381706 -2.2219232 -389.63717 0 829700 -389.63717 -389.63717 -0.16951544 -0.30478471 -0.043186004 -0.16057561 -389.63717 0 829800 -389.63717 -389.63717 -0.1150992 -0.10777526 -0.061832195 -0.17569014 -389.63717 0 829900 -389.63717 -389.63717 -0.085552694 -0.14130758 -0.073108019 -0.042242487 -389.63717 0 830000 -389.63717 -389.63717 -0.00043822139 -0.0011082239 0.00040635342 -0.00061279365 -389.63717 0 830100 -389.63717 -389.63717 -2.7632992e-07 -2.5511079e-07 -2.7709688e-07 -2.967821e-07 -389.63717 0 830178 -389.63717 -389.63717 -1.0132685e-08 -1.069314e-08 -1.0780523e-08 -8.9243927e-09 -389.63717 0 Loop time of 0.636246 on 1 procs for 602 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 = -389.637167048 -389.637173558 -389.637173558 Force two-norm initial, final = 0.0459604 2.3701e-11 Force max component initial, final = 0.0320906 1.29742e-11 Final line search alpha, max atom move = 1 1.29742e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5592 | 0.5592 | 0.5592 | 0.0 | 87.89 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.28 Comm | 0.017509 | 0.017509 | 0.017509 | 0.0 | 2.75 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.10 Other | | 0.05701 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 830178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830178 -389.61521 -389.61521 65.430237 21.958581 47.585761 126.74637 -389.61521 0 830200 -389.61534 -389.61534 5.5127668 0.99930291 2.6947189 12.844279 -389.61534 0 830300 -389.61536 -389.61536 -0.92900871 -1.3171532 -0.75517822 -0.71469473 -389.61536 0 830400 -389.61536 -389.61536 -0.44297574 -0.47458666 -0.0040634869 -0.85027707 -389.61536 0 830500 -389.61536 -389.61536 -0.47812281 -0.63998438 -0.48128394 -0.31310013 -389.61536 0 830600 -389.61536 -389.61536 0.00053659605 -0.0039232304 0.0070185855 -0.001485567 -389.61536 0 830683 -389.61536 -389.61536 -0.0002563142 0.0030225823 -0.0060484 0.0022568751 -389.61536 0 Loop time of 0.566146 on 1 procs for 505 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 = -389.615209332 -389.615363592 -389.615363592 Force two-norm initial, final = 0.168308 9.10412e-06 Force max component initial, final = 0.152542 7.28006e-06 Final line search alpha, max atom move = 1 7.28006e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 84.58 Neigh | 0.020611 | 0.020611 | 0.020611 | 0.0 | 3.64 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 2.96 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.09 Other | | 0.04933 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 Neighbor list builds = 44 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 : 830683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830683 -389.58082 -389.58082 109.99666 54.121686 61.081232 214.78706 -389.58082 0 830700 -389.58115 -389.58115 7.3159167 5.2133794 9.3254849 7.4088857 -389.58115 0 830800 -389.58125 -389.58125 1.149197 1.8724834 -2.3155242 3.8906319 -389.58125 0 830900 -389.58125 -389.58125 -0.11864169 -0.096542934 -0.052508145 -0.20687399 -389.58125 0 831000 -389.58125 -389.58125 -0.023749505 -0.022441094 -0.02873431 -0.02007311 -389.58125 0 831100 -389.58125 -389.58125 0.016708491 -0.061874674 0.053213122 0.058787024 -389.58125 0 831200 -389.58125 -389.58125 5.0418714e-05 0.00029044851 -0.00026894582 0.00012975345 -389.58125 0 831300 -389.58125 -389.58125 -1.2963918e-07 -1.5430168e-05 9.1691113e-06 5.8721395e-06 -389.58125 0 831400 -389.58125 -389.58125 2.2081165e-08 -5.1918539e-08 5.2554228e-09 1.1290661e-07 -389.58125 0 831500 -389.58125 -389.58125 1.4773345e-09 -3.9888052e-10 4.5228067e-09 3.0807735e-10 -389.58125 0 831505 -389.58125 -389.58125 -3.5402499e-09 -3.6025222e-09 -2.7503065e-09 -4.2679211e-09 -389.58125 0 Loop time of 0.901399 on 1 procs for 822 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 = -389.580822481 -389.581250023 -389.581250023 Force two-norm initial, final = 0.28146 1.02867e-11 Force max component initial, final = 0.258523 5.1366e-12 Final line search alpha, max atom move = 1 5.1366e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76862 | 0.76862 | 0.76862 | 0.0 | 85.27 Neigh | 0.025905 | 0.025905 | 0.025905 | 0.0 | 2.87 Comm | 0.026067 | 0.026067 | 0.026067 | 0.0 | 2.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.07973 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 831505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831505 -389.53961 -389.53961 142.98172 78.791391 66.645357 283.5084 -389.53961 0 831600 -389.54033 -389.54033 -3.3266396 -3.7366883 -3.6382592 -2.6049714 -389.54033 0 831700 -389.54034 -389.54034 0.16809607 -0.68706657 -0.032010433 1.2233652 -389.54034 0 831800 -389.54034 -389.54034 -0.060370452 -0.095141996 -0.090623266 0.0046539054 -389.54034 0 831900 -389.54034 -389.54034 0.00069378951 0.00058733446 0.00088903049 0.00060500357 -389.54034 0 832000 -389.54034 -389.54034 2.0199632e-06 3.1500414e-06 8.0116077e-07 2.1086875e-06 -389.54034 0 832100 -389.54034 -389.54034 3.9737824e-09 5.2827023e-09 -3.3789685e-09 1.0017613e-08 -389.54034 0 832200 -389.54034 -389.54034 3.3444318e-09 1.207069e-08 1.8222967e-08 -2.0260362e-08 -389.54034 0 832210 -389.54034 -389.54034 2.787506e-09 6.0700939e-09 -2.5721067e-09 4.8645308e-09 -389.54034 0 Loop time of 0.757594 on 1 procs for 705 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 = -389.539607145 -389.540336144 -389.540336144 Force two-norm initial, final = 0.368937 1.03417e-11 Force max component initial, final = 0.341288 7.30864e-12 Final line search alpha, max atom move = 1 7.30864e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63837 | 0.63837 | 0.63837 | 0.0 | 84.26 Neigh | 0.030025 | 0.030025 | 0.030025 | 0.0 | 3.96 Comm | 0.022456 | 0.022456 | 0.022456 | 0.0 | 2.96 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.09 Other | | 0.06591 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 832210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832210 -389.49694 -389.49694 161.76514 92.08636 64.084833 329.12423 -389.49694 0 832300 -389.49787 -389.49787 3.6390908 -5.7029627 9.0238254 7.5964097 -389.49787 0 832400 -389.4979 -389.4979 -0.44947789 -0.66869818 -0.26677555 -0.41295994 -389.4979 0 832500 -389.4979 -389.4979 -0.94670078 -0.8114375 -0.83055214 -1.1981127 -389.4979 0 832600 -389.4979 -389.4979 0.043528611 0.083067244 0.14600681 -0.098488221 -389.4979 0 832657 -389.4979 -389.4979 -0.0081704025 -0.0069718795 -0.0096781339 -0.0078611941 -389.4979 0 Loop time of 0.547145 on 1 procs for 447 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 = -389.49693674 -389.497898286 -389.497898286 Force two-norm initial, final = 0.424504 4.91542e-05 Force max component initial, final = 0.39628 1.16574e-05 Final line search alpha, max atom move = 1 1.16574e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4418 | 0.4418 | 0.4418 | 0.0 | 80.75 Neigh | 0.041187 | 0.041187 | 0.041187 | 0.0 | 7.53 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 3.09 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04661 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 832657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832657 -389.45732 -389.45732 165.42926 91.87569 55.535829 348.87625 -389.45732 0 832700 -389.4582 -389.4582 -8.6829307 2.4989089 -9.4289067 -19.118794 -389.4582 0 832800 -389.45836 -389.45836 3.2367578 0.92232401 6.8815903 1.9063592 -389.45836 0 832900 -389.45836 -389.45836 -0.0080195145 -0.0018589348 -0.023377286 0.001177677 -389.45836 0 833000 -389.45836 -389.45836 -0.0068688857 -0.0046419709 -0.005344675 -0.010620011 -389.45836 0 833100 -389.45836 -389.45836 -0.00039083574 -0.00030158344 -0.00054749146 -0.00032343231 -389.45836 0 833200 -389.45836 -389.45836 -2.9364762e-08 1.6880241e-06 4.4978984e-07 -2.2259082e-06 -389.45836 0 833300 -389.45836 -389.45836 -2.5291517e-08 -3.113962e-08 -9.5369131e-08 5.0634201e-08 -389.45836 0 833328 -389.45836 -389.45836 1.2506228e-08 1.3690324e-08 4.274167e-09 1.9554193e-08 -389.45836 0 Loop time of 0.757252 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 = -389.457316433 -389.458362383 -389.458362383 Force two-norm initial, final = 0.444887 3.01677e-11 Force max component initial, final = 0.420162 2.35462e-11 Final line search alpha, max atom move = 1 2.35462e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63657 | 0.63657 | 0.63657 | 0.0 | 84.06 Neigh | 0.03167 | 0.03167 | 0.03167 | 0.0 | 4.18 Comm | 0.022255 | 0.022255 | 0.022255 | 0.0 | 2.94 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.09 Other | | 0.06588 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 833328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833328 -389.42398 -389.42398 156.72193 79.732329 45.290078 345.14339 -389.42398 0 833400 -389.4249 -389.4249 10.940254 18.50425 3.9283087 10.388203 -389.4249 0 833500 -389.42495 -389.42495 2.0543686 -0.25543641 4.2047253 2.2138169 -389.42495 0 833600 -389.42495 -389.42495 1.2428072 2.4944231 1.0503202 0.1836784 -389.42495 0 833700 -389.42495 -389.42495 -0.11898625 -0.22434074 -0.013491206 -0.1191268 -389.42495 0 833800 -389.42495 -389.42495 -0.035659777 -0.19575642 -0.09979647 0.18857356 -389.42495 0 833900 -389.42495 -389.42495 -7.9920025e-05 -6.2386175e-05 -5.8166727e-05 -0.00011920717 -389.42495 0 834000 -389.42495 -389.42495 3.1540544e-05 2.8491421e-05 4.4437108e-05 2.1693102e-05 -389.42495 0 834100 -389.42495 -389.42495 -3.6026978e-09 -1.6570865e-08 -1.5226401e-08 2.0989172e-08 -389.42495 0 834135 -389.42495 -389.42495 1.7600595e-09 7.0214664e-09 -1.6369416e-10 -1.5775938e-09 -389.42495 0 Loop time of 0.894244 on 1 procs for 807 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 = -389.423984173 -389.424954401 -389.424954401 Force two-norm initial, final = 0.434445 1.19915e-11 Force max component initial, final = 0.415773 8.46022e-12 Final line search alpha, max atom move = 1 8.46022e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75491 | 0.75491 | 0.75491 | 0.0 | 84.42 Neigh | 0.033145 | 0.033145 | 0.033145 | 0.0 | 3.71 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 3.01 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.10 Other | | 0.07823 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 834135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834135 -389.39891 -389.39891 140.29635 60.211787 37.404334 323.27292 -389.39891 0 834200 -389.39965 -389.39965 20.299679 36.397593 21.946447 2.5549971 -389.39965 0 834300 -389.39969 -389.39969 0.064472671 0.048812465 -0.21040391 0.35500946 -389.39969 0 834400 -389.39969 -389.39969 1.189703 1.2593265 1.4379584 0.87182393 -389.39969 0 834500 -389.39969 -389.39969 0.0036716862 0.0085581373 0.012764261 -0.01030734 -389.39969 0 834600 -389.39969 -389.39969 0.0038934657 0.0061364274 0.0033584898 0.0021854799 -389.39969 0 834700 -389.39969 -389.39969 0.0023031938 0.0048842384 -0.0038931473 0.0059184901 -389.39969 0 834725 -389.39969 -389.39969 -0.0023311685 -0.0091900645 -0.003832075 0.0060286341 -389.39969 0 Loop time of 0.689493 on 1 procs for 590 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 = -389.398914341 -389.399694315 -389.399694315 Force two-norm initial, final = 0.401775 1.43408e-05 Force max component initial, final = 0.389524 1.10759e-05 Final line search alpha, max atom move = 1 1.10759e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56187 | 0.56187 | 0.56187 | 0.0 | 81.49 Neigh | 0.04718 | 0.04718 | 0.04718 | 0.0 | 6.84 Comm | 0.021096 | 0.021096 | 0.021096 | 0.0 | 3.06 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.05859 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 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 : 834725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834725 -389.38299 -389.38299 117.96288 35.165976 32.298587 286.42407 -389.38299 0 834800 -389.3835 -389.3835 4.7463573 7.1523014 8.7239633 -1.6371928 -389.3835 0 834900 -389.38353 -389.38353 -0.27168083 -0.67648872 0.039210615 -0.17776438 -389.38353 0 835000 -389.38353 -389.38353 -0.3177908 -0.72879902 -0.098715735 -0.12585764 -389.38353 0 835100 -389.38353 -389.38353 -0.13330463 -0.19763294 -0.19519061 -0.0070903401 -389.38353 0 835200 -389.38353 -389.38353 -0.0018941674 -0.0032260709 0.0011736065 -0.0036300378 -389.38353 0 835293 -389.38353 -389.38353 0.00022674099 0.00023920557 0.00022338741 0.00021762999 -389.38353 0 Loop time of 0.624901 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382986233 -389.383527437 -389.383527437 Force two-norm initial, final = 0.351832 5.26514e-07 Force max component initial, final = 0.345203 2.88357e-07 Final line search alpha, max atom move = 1 2.88357e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52781 | 0.52781 | 0.52781 | 0.0 | 84.46 Neigh | 0.02238 | 0.02238 | 0.02238 | 0.0 | 3.58 Comm | 0.018586 | 0.018586 | 0.018586 | 0.0 | 2.97 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.09 Other | | 0.05545 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 835293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835293 -389.37616 -389.37616 91.379347 6.6751284 29.176108 238.28681 -389.37616 0 835300 -389.37631 -389.37631 -4.9160517 -4.3631506 -2.735767 -7.6492374 -389.37631 0 835400 -389.37648 -389.37648 -7.5602374 -14.097026 -3.6362762 -4.9474097 -389.37648 0 835500 -389.37649 -389.37649 -1.1407185 -0.52165294 -1.6853174 -1.2151853 -389.37649 0 835600 -389.37649 -389.37649 -0.41447658 -1.2333563 0.35114181 -0.36121523 -389.37649 0 835700 -389.37649 -389.37649 0.056403395 0.054320153 0.064556967 0.050333066 -389.37649 0 835800 -389.37649 -389.37649 -0.00012998202 1.9927083e-05 4.9872672e-06 -0.00041486041 -389.37649 0 835900 -389.37649 -389.37649 -1.1254796e-05 -0.00021723677 0.00021522279 -3.1750411e-05 -389.37649 0 836000 -389.37649 -389.37649 -1.7811855e-08 3.4929554e-07 1.1633273e-07 -5.1906383e-07 -389.37649 0 836100 -389.37649 -389.37649 2.8271415e-09 2.2210543e-10 8.7230791e-09 -4.6375987e-10 -389.37649 0 836200 -389.37649 -389.37649 1.6653515e-09 -1.3431304e-10 4.6169783e-10 4.6686697e-09 -389.37649 0 836252 -389.37649 -389.37649 -7.7964213e-10 -7.1972611e-10 -8.5119527e-10 -7.6800502e-10 -389.37649 0 Loop time of 1.03094 on 1 procs for 959 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 = -389.376163854 -389.376490364 -389.376490364 Force two-norm initial, final = 0.290757 1.9384e-12 Force max component initial, final = 0.287244 1.02632e-12 Final line search alpha, max atom move = 1 1.02632e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88322 | 0.88322 | 0.88322 | 0.0 | 85.67 Neigh | 0.024607 | 0.024607 | 0.024607 | 0.0 | 2.39 Comm | 0.029718 | 0.029718 | 0.029718 | 0.0 | 2.88 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.09217 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 836252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836252 -389.3777 -389.3777 62.745331 -22.513333 26.852565 183.89676 -389.3777 0 836300 -389.37787 -389.37787 -13.20146 -12.522457 -16.616818 -10.465106 -389.37787 0 836400 -389.37789 -389.37789 0.0094141185 0.025999041 0.40885287 -0.40660956 -389.37789 0 836500 -389.37789 -389.37789 0.096406714 0.039532637 0.036704011 0.21298349 -389.37789 0 836600 -389.37789 -389.37789 0.034205004 0.028492623 0.070366904 0.0037554857 -389.37789 0 836682 -389.37789 -389.37789 -0.010021043 -0.027580505 -0.0059003444 0.0034177199 -389.37789 0 Loop time of 0.471385 on 1 procs for 430 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 = -389.377703416 -389.377890193 -389.377890193 Force two-norm initial, final = 0.227337 3.43416e-05 Force max component initial, final = 0.221713 3.32584e-05 Final line search alpha, max atom move = 1 3.32584e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39328 | 0.39328 | 0.39328 | 0.0 | 83.43 Neigh | 0.022238 | 0.022238 | 0.022238 | 0.0 | 4.72 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 3.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.04117 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 836682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836682 -389.38628 -389.38628 34.409014 -49.358234 24.238733 128.34654 -389.38628 0 836700 -389.38638 -389.38638 12.964358 17.717653 8.2286369 12.946785 -389.38638 0 836800 -389.38641 -389.38641 0.44375078 0.79309069 0.44731485 0.090846811 -389.38641 0 836900 -389.38641 -389.38641 0.21569996 0.20810103 0.10732524 0.33167361 -389.38641 0 837000 -389.38641 -389.38641 0.214161 0.53088382 0.13130258 -0.019703394 -389.38641 0 837100 -389.38641 -389.38641 -0.082011758 -0.084515813 -0.07847188 -0.083047582 -389.38641 0 837200 -389.38641 -389.38641 -0.0010276293 -0.0067600777 0.014714048 -0.011036858 -389.38641 0 837300 -389.38641 -389.38641 -8.7401144e-05 -1.4566379e-05 0.0011197232 -0.0013673603 -389.38641 0 837400 -389.38641 -389.38641 0.0030183603 0.0030591266 0.0031615055 0.0028344489 -389.38641 0 837449 -389.38641 -389.38641 -3.7264215e-08 4.0346001e-08 -1.2178409e-06 1.0657022e-06 -389.38641 0 Loop time of 0.837979 on 1 procs for 767 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 = -389.386283664 -389.386413179 -389.386413179 Force two-norm initial, final = 0.171763 2.11706e-08 Force max component initial, final = 0.154755 5.63692e-09 Final line search alpha, max atom move = 1 5.63692e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72478 | 0.72478 | 0.72478 | 0.0 | 86.49 Neigh | 0.012138 | 0.012138 | 0.012138 | 0.0 | 1.45 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 2.86 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.10 Other | | 0.07612 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 837449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837449 -389.40001 -389.40001 9.4362134 -69.933274 21.846543 76.395371 -389.40001 0 837500 -389.40013 -389.40013 2.0238446 1.3574951 2.7496457 1.9643932 -389.40013 0 837600 -389.40013 -389.40013 1.1296606 1.9997161 -0.45319956 1.8424654 -389.40013 0 837700 -389.40013 -389.40013 0.54867343 0.0079549315 0.4581162 1.1799491 -389.40013 0 837800 -389.40013 -389.40013 0.49947563 0.5896195 0.67101714 0.23779024 -389.40013 0 837900 -389.40013 -389.40013 -0.0053184186 -0.033982468 -0.051377368 0.069404581 -389.40013 0 838000 -389.40013 -389.40013 0.0003378984 -0.0053372363 -0.003449555 0.0098004865 -389.40013 0 838100 -389.40013 -389.40013 0.00027029128 5.6110854e-05 0.00024879543 0.00050596755 -389.40013 0 838165 -389.40013 -389.40013 2.0454317e-07 -2.0194127e-06 1.2792689e-06 1.3537734e-06 -389.40013 0 Loop time of 0.768589 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 = energy tolerance Energy initial, next-to-last, final = -389.400007522 -389.400132044 -389.400132044 Force two-norm initial, final = 0.133817 8.57261e-08 Force max component initial, final = 0.0921195 2.31402e-08 Final line search alpha, max atom move = 1 2.31402e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66775 | 0.66775 | 0.66775 | 0.0 | 86.88 Neigh | 0.0064986 | 0.0064986 | 0.0064986 | 0.0 | 0.85 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 2.91 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.10 Other | | 0.0711 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 838165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838165 -389.41631 -389.41631 -9.5072878 -81.644869 20.981045 32.141961 -389.41631 0 838200 -389.41644 -389.41644 -0.92754415 -0.7101802 -1.0195318 -1.0529204 -389.41644 0 838287 -389.41644 -389.41644 0.036488864 0.039395358 0.042648974 0.027422259 -389.41644 0 Loop time of 0.137102 on 1 procs for 122 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416314426 -389.416441799 -389.416441799 Force two-norm initial, final = 0.116553 7.91995e-05 Force max component initial, final = 0.0984506 5.14239e-05 Final line search alpha, max atom move = 1 5.14239e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11479 | 0.11479 | 0.11479 | 0.0 | 83.72 Neigh | 0.0058305 | 0.0058305 | 0.0058305 | 0.0 | 4.25 Comm | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 3.03 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.10 Other | | 0.01217 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 838287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838287 -389.43195 -389.43195 -19.773186 -82.658237 23.440636 -0.10195806 -389.43195 0 838300 -389.43205 -389.43205 8.0780359 8.2466631 16.112782 -0.12533703 -389.43205 0 838400 -389.43206 -389.43206 -0.16813524 -0.57111832 0.36498571 -0.29827311 -389.43206 0 838500 -389.43206 -389.43206 -0.15118162 -0.11690493 -0.15997475 -0.17666516 -389.43206 0 838600 -389.43206 -389.43206 -0.03759585 -0.098543602 0.021484314 -0.035728262 -389.43206 0 838700 -389.43206 -389.43206 0.001281209 0.00010256756 0.0018230103 0.001918049 -389.43206 0 838800 -389.43206 -389.43206 4.7117651e-06 -1.5985367e-06 4.7826347e-06 1.0951197e-05 -389.43206 0 838900 -389.43206 -389.43206 -9.3534505e-08 -9.2215489e-08 -8.2889021e-08 -1.0549901e-07 -389.43206 0 838916 -389.43206 -389.43206 1.008309e-09 1.9631619e-09 -8.1756212e-09 9.2373863e-09 -389.43206 0 Loop time of 0.686137 on 1 procs for 629 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 = -389.431949696 -389.432055135 -389.432055135 Force two-norm initial, final = 0.110043 1.95761e-11 Force max component initial, final = 0.0996707 1.1138e-11 Final line search alpha, max atom move = 1 1.1138e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59958 | 0.59958 | 0.59958 | 0.0 | 87.38 Neigh | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.29 Comm | 0.019635 | 0.019635 | 0.019635 | 0.0 | 2.86 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.10 Other | | 0.06407 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 838916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838916 -389.44314 -389.44314 -18.493739 -70.893003 29.806108 -14.394321 -389.44314 0 839000 -389.4432 -389.4432 -0.43897452 -0.52421565 -0.38311947 -0.40958844 -389.4432 0 839020 -389.4432 -389.4432 0.0030380549 0.0014955186 -0.012370204 0.01998885 -389.4432 0 Loop time of 0.119422 on 1 procs for 104 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 = -389.443141776 -389.44319551 -389.44319551 Force two-norm initial, final = 0.097623 5.09295e-05 Force max component initial, final = 0.0854811 2.41014e-05 Final line search alpha, max atom move = 1 2.41014e-05 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10351 | 0.10351 | 0.10351 | 0.0 | 86.67 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 1.01 Comm | 0.0033813 | 0.0033813 | 0.0033813 | 0.0 | 2.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.10 Other | | 0.01119 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 839020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839020 -389.44597 -389.44597 -5.9768569 -49.189583 40.395889 -9.1368769 -389.44597 0 839100 -389.44598 -389.44598 -0.0079648909 -0.00040961717 -0.010111884 -0.013373172 -389.44598 0 839200 -389.44598 -389.44598 -0.0052893086 -0.0058080068 -0.0053538368 -0.0047060822 -389.44598 0 839300 -389.44598 -389.44598 -9.6584183e-05 -0.00012206701 -0.00015685398 -1.0831557e-05 -389.44598 0 839368 -389.44598 -389.44598 -0.00047537781 -0.00027038444 -0.0009667255 -0.00018902348 -389.44598 0 Loop time of 0.354119 on 1 procs for 348 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 = -389.445969877 -389.445977074 -389.445977074 Force two-norm initial, final = 0.0777575 1.2406e-06 Force max component initial, final = 0.0593098 1.16552e-06 Final line search alpha, max atom move = 1 1.16552e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31042 | 0.31042 | 0.31042 | 0.0 | 87.66 Neigh | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.23 Comm | 0.01 | 0.01 | 0.01 | 0.0 | 2.82 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.10 Other | | 0.03247 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 839368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839368 -389.43682 -389.43682 16.001737 -22.730928 55.308436 15.427702 -389.43682 0 839400 -389.43686 -389.43686 -0.86404741 -0.58875533 -1.3650162 -0.63837071 -389.43686 0 839500 -389.43686 -389.43686 -0.37329547 -0.23308736 -0.4543339 -0.43246515 -389.43686 0 839600 -389.43686 -389.43686 -0.0057223286 0.040451501 0.067837037 -0.12545552 -389.43686 0 839687 -389.43686 -389.43686 -0.03153361 -0.026916973 -0.064583873 -0.0030999832 -389.43686 0 Loop time of 0.313749 on 1 procs for 319 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436824125 -389.436859381 -389.436859381 Force two-norm initial, final = 0.0771112 0.000101325 Force max component initial, final = 0.0666869 7.78666e-05 Final line search alpha, max atom move = 1 7.78666e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27611 | 0.27611 | 0.27611 | 0.0 | 88.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087438 | 0.0087438 | 0.0087438 | 0.0 | 2.79 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.10 Other | | 0.0285 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 839687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839687 -389.41294 -389.41294 44.939139 2.1406871 74.196695 58.480036 -389.41294 0 839700 -389.41316 -389.41316 -16.775381 4.8003344 -54.33308 -0.79339679 -389.41316 0 839800 -389.41317 -389.41317 0.46872917 0.60523306 0.75914623 0.041808231 -389.41317 0 839900 -389.41317 -389.41317 0.21724869 0.71552356 0.14995786 -0.21373536 -389.41317 0 840000 -389.41317 -389.41317 0.080786503 0.089566305 0.16498809 -0.012194889 -389.41317 0 840100 -389.41317 -389.41317 0.00043977955 0.00030109307 0.0018014876 -0.00078324206 -389.41317 0 840200 -389.41317 -389.41317 3.4270064e-06 1.0073451e-05 3.3061559e-06 -3.0985876e-06 -389.41317 0 840300 -389.41317 -389.41317 5.8569342e-08 2.4819016e-07 -8.8662544e-08 1.6180412e-08 -389.41317 0 840341 -389.41317 -389.41317 -1.1744671e-08 1.9539159e-08 -4.4108928e-08 -1.0664246e-08 -389.41317 0 Loop time of 0.716279 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 = -389.412939101 -389.413173241 -389.413173241 Force two-norm initial, final = 0.125075 1.48604e-10 Force max component initial, final = 0.0894634 5.3184e-11 Final line search alpha, max atom move = 1 5.3184e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62116 | 0.62116 | 0.62116 | 0.0 | 86.72 Neigh | 0.0058777 | 0.0058777 | 0.0058777 | 0.0 | 0.82 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.88 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.06775 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 840341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840341 -389.37294 -389.37294 77.812137 18.558851 96.406849 118.47071 -389.37294 0 840400 -389.37364 -389.37364 -4.2465699 -1.3123471 -6.3000572 -5.1273052 -389.37364 0 840500 -389.37365 -389.37365 -0.46226889 -0.25013517 -0.98278815 -0.15388335 -389.37365 0 840600 -389.37365 -389.37365 -0.0081993898 0.010314686 -0.027098147 -0.0078147079 -389.37365 0 840700 -389.37365 -389.37365 -0.0068127316 -0.0061194718 -0.0057698317 -0.0085488914 -389.37365 0 840800 -389.37365 -389.37365 9.109935e-07 -1.7427281e-05 1.9769619e-05 3.9064188e-07 -389.37365 0 840865 -389.37365 -389.37365 -5.3743152e-06 -7.6832767e-06 -3.134121e-06 -5.3055477e-06 -389.37365 0 Loop time of 0.580222 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 = -389.372936099 -389.373654992 -389.373654992 Force two-norm initial, final = 0.205033 1.21959e-08 Force max component initial, final = 0.142858 9.26711e-09 Final line search alpha, max atom move = 1 9.26711e-09 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49232 | 0.49232 | 0.49232 | 0.0 | 84.85 Neigh | 0.017259 | 0.017259 | 0.017259 | 0.0 | 2.97 Comm | 0.017141 | 0.017141 | 0.017141 | 0.0 | 2.95 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.10 Other | | 0.05284 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 840865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840865 -389.31731 -389.31731 116.26357 31.476314 120.63782 196.67656 -389.31731 0 840900 -389.31889 -389.31889 -1.7929334 -2.5062634 -2.1669314 -0.70560548 -389.31889 0 841000 -389.31894 -389.31894 -1.2201818 -0.64283322 -1.193574 -1.8241381 -389.31894 0 841100 -389.31894 -389.31894 -2.0043019 -2.6108163 -2.0946852 -1.3074043 -389.31894 0 841200 -389.31894 -389.31894 -1.261022 -1.2311593 -1.7424958 -0.80941092 -389.31894 0 841300 -389.31895 -389.31895 0.11685958 -0.041424433 0.79276343 -0.40076025 -389.31895 0 841400 -389.31895 -389.31895 0.75501861 1.4392777 0.67526113 0.15051699 -389.31895 0 841500 -389.31895 -389.31895 0.035272102 -0.26712644 0.19885379 0.17408896 -389.31895 0 841600 -389.31895 -389.31895 0.0049632296 0.020551587 -0.016883665 0.011221767 -389.31895 0 841700 -389.31895 -389.31895 -0.0072803547 -0.0039981847 -0.010901354 -0.0069415254 -389.31895 0 841776 -389.31895 -389.31895 -4.7685379e-05 -0.00016321169 -3.0021118e-05 5.0176676e-05 -389.31895 0 Loop time of 0.990627 on 1 procs for 911 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 = -389.317314298 -389.318947675 -389.318947675 Force two-norm initial, final = 0.307676 2.1396e-07 Force max component initial, final = 0.237197 1.96912e-07 Final line search alpha, max atom move = 1 1.96912e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84986 | 0.84986 | 0.84986 | 0.0 | 85.79 Neigh | 0.017903 | 0.017903 | 0.017903 | 0.0 | 1.81 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 3.02 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.11 Other | | 0.09168 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 841776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841776 -389.24906 -389.24906 167.22372 62.700099 145.75057 293.22051 -389.24906 0 841800 -389.2519 -389.2519 -22.746215 -89.057077 43.509592 -22.691159 -389.2519 0 841900 -389.25221 -389.25221 -2.4878155 -2.7823749 -2.2284382 -2.4526335 -389.25221 0 842000 -389.25222 -389.25222 0.017258842 -0.36416442 0.31212613 0.10381481 -389.25222 0 842100 -389.25222 -389.25222 0.25599103 0.10149427 0.32035425 0.34612458 -389.25222 0 842200 -389.25222 -389.25222 -0.018249085 -0.23599771 0.065626167 0.11562428 -389.25222 0 842300 -389.25222 -389.25222 -0.017519505 -0.034993717 -0.023358727 0.0057939288 -389.25222 0 842400 -389.25222 -389.25222 -1.3165185e-05 -8.294161e-05 0.00013557927 -9.2133215e-05 -389.25222 0 842500 -389.25222 -389.25222 2.0982572e-07 1.0868189e-07 2.6178136e-07 2.590139e-07 -389.25222 0 842600 -389.25222 -389.25222 -1.3398731e-09 -1.5624619e-09 -3.0067066e-10 -2.1564868e-09 -389.25222 0 842625 -389.25222 -389.25222 4.1742115e-09 2.288853e-09 6.2751057e-09 3.9586758e-09 -389.25222 0 Loop time of 0.891668 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249060189 -389.252217063 -389.252217063 Force two-norm initial, final = 0.434883 1.10192e-11 Force max component initial, final = 0.353714 7.57096e-12 Final line search alpha, max atom move = 1 7.57096e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77143 | 0.77143 | 0.77143 | 0.0 | 86.51 Neigh | 0.012106 | 0.012106 | 0.012106 | 0.0 | 1.36 Comm | 0.02579 | 0.02579 | 0.02579 | 0.0 | 2.89 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.03 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.10 Other | | 0.0812 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 842625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842625 -389.17419 -389.17419 227.39773 112.9713 168.99927 400.22263 -389.17419 0 842700 -389.17947 -389.17947 3.163134 18.077498 -12.43479 3.8466935 -389.17947 0 842800 -389.17956 -389.17956 -0.12911624 -1.2150287 -0.028246419 0.85592639 -389.17956 0 842900 -389.17957 -389.17957 -0.0052158128 -0.0035614653 -0.0023937315 -0.0096922416 -389.17957 0 843000 -389.17957 -389.17957 -0.00011378723 0.0020027442 -0.0023451028 9.968737e-07 -389.17957 0 843100 -389.17957 -389.17957 -1.866766e-07 -6.193735e-07 3.0272997e-07 -2.4338628e-07 -389.17957 0 843199 -389.17957 -389.17957 4.2497534e-08 4.1869009e-08 4.3513103e-08 4.211049e-08 -389.17957 0 Loop time of 0.606165 on 1 procs for 574 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 = -389.174190146 -389.179565462 -389.179565462 Force two-norm initial, final = 0.578478 8.9125e-11 Force max component initial, final = 0.482962 5.25252e-11 Final line search alpha, max atom move = 1 5.25252e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50109 | 0.50109 | 0.50109 | 0.0 | 82.67 Neigh | 0.033519 | 0.033519 | 0.033519 | 0.0 | 5.53 Comm | 0.018566 | 0.018566 | 0.018566 | 0.0 | 3.06 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.09 Other | | 0.0523 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 843199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843199 -389.10157 -389.10157 289.82267 177.36313 186.40785 505.69704 -389.10157 0 843200 -389.10169 -389.10169 -109.20097 -185.54079 -173.04711 30.985002 -389.10169 0 843300 -389.10963 -389.10963 -29.29311 -20.690226 -46.175455 -21.01365 -389.10963 0 843400 -389.10968 -389.10968 -0.4039958 -0.89525019 -0.16390722 -0.15283001 -389.10968 0 843500 -389.10968 -389.10968 -0.009488896 0.43139939 -0.29063956 -0.16922652 -389.10968 0 843600 -389.10968 -389.10968 0.001789325 0.0019972637 0.0021743255 0.0011963859 -389.10968 0 843653 -389.10968 -389.10968 -3.3051709e-05 4.077069e-06 -1.3458438e-05 -8.9773758e-05 -389.10968 0 Loop time of 0.538244 on 1 procs for 454 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 = -389.101570529 -389.109684166 -389.109684166 Force two-norm initial, final = 0.723661 1.49108e-07 Force max component initial, final = 0.610556 1.0839e-07 Final line search alpha, max atom move = 1 1.0839e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42464 | 0.42464 | 0.42464 | 0.0 | 78.89 Neigh | 0.0503 | 0.0503 | 0.0503 | 0.0 | 9.35 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 3.27 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.09 Other | | 0.04509 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 99 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 : 843653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843653 -389.04153 -389.04153 345.04898 248.08197 193.43102 593.63393 -389.04153 0 843700 -389.05164 -389.05164 1.4818047 -7.4807707 10.151681 1.774504 -389.05164 0 843800 -389.05221 -389.05221 -9.2779247 -4.7440316 -15.567679 -7.5220632 -389.05221 0 843900 -389.05222 -389.05222 -0.20975321 -0.52838368 -0.53386046 0.43298452 -389.05222 0 844000 -389.05222 -389.05222 -0.18535895 -0.28774936 -0.25101063 -0.017316854 -389.05222 0 844100 -389.05222 -389.05222 0.0047740187 -0.011870243 0.024243596 0.0019487031 -389.05222 0 844200 -389.05222 -389.05222 -3.3702314e-05 -0.0023999379 0.0061293409 -0.0038305099 -389.05222 0 844300 -389.05222 -389.05222 4.6426622e-07 -5.1288268e-06 8.0540374e-06 -1.532412e-06 -389.05222 0 844347 -389.05222 -389.05222 -9.8802331e-07 7.5415925e-05 -9.0239326e-05 1.185933e-05 -389.05222 0 Loop time of 0.816964 on 1 procs for 694 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 = -389.041531797 -389.052220946 -389.052220946 Force two-norm initial, final = 0.849421 1.44579e-07 Force max component initial, final = 0.717225 1.09109e-07 Final line search alpha, max atom move = 1 1.09109e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66544 | 0.66544 | 0.66544 | 0.0 | 81.45 Neigh | 0.05453 | 0.05453 | 0.05453 | 0.0 | 6.67 Comm | 0.025499 | 0.025499 | 0.025499 | 0.0 | 3.12 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.10 Other | | 0.07048 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 97 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 : 844347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844347 -389.00277 -389.00277 381.09129 312.05167 186.34403 644.87817 -389.00277 0 844400 -389.0137 -389.0137 -64.909863 -75.858602 -51.876152 -66.994835 -389.0137 0 844500 -389.01464 -389.01464 -5.2118665 -1.110481 -6.3705052 -8.1546134 -389.01464 0 844600 -389.01465 -389.01465 0.99913579 1.3137473 0.12907298 1.5545871 -389.01465 0 844700 -389.01465 -389.01465 1.306777 1.5134714 0.95800412 1.4488555 -389.01465 0 844800 -389.01465 -389.01465 -0.0014121458 -0.0014540973 -0.023068112 0.020285772 -389.01465 0 844900 -389.01465 -389.01465 4.6566455e-05 -0.00052121546 -8.4113436e-06 0.00066932617 -389.01465 0 845000 -389.01465 -389.01465 1.075105e-05 1.0036713e-05 1.0441582e-05 1.1774855e-05 -389.01465 0 845100 -389.01465 -389.01465 1.8134905e-07 2.4868683e-07 1.8749812e-07 1.078622e-07 -389.01465 0 845192 -389.01465 -389.01465 -3.5842833e-09 4.9956417e-10 -8.0934806e-09 -3.1589336e-09 -389.01465 0 Loop time of 0.991032 on 1 procs for 845 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 = -389.00276704 -389.014649838 -389.014649838 Force two-norm initial, final = 0.929127 1.09189e-11 Force max component initial, final = 0.779809 9.79634e-12 Final line search alpha, max atom move = 1 9.79634e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82513 | 0.82513 | 0.82513 | 0.0 | 83.26 Neigh | 0.045759 | 0.045759 | 0.045759 | 0.0 | 4.62 Comm | 0.030352 | 0.030352 | 0.030352 | 0.0 | 3.06 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.10 Other | | 0.08864 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 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 : 845192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845192 -389.01363 -389.01363 23.742356 7.1113705 22.41666 41.699038 -389.01363 0 845200 -389.01365 -389.01365 -1.7766613 -1.9574957 -7.0375284 3.66504 -389.01365 0 845300 -389.01366 -389.01366 1.0955084 0.8992563 -0.20248742 2.5897562 -389.01366 0 845400 -389.01366 -389.01366 0.98776469 0.2923334 1.9531773 0.71778335 -389.01366 0 845500 -389.01367 -389.01367 0.61856247 0.059672672 1.2357837 0.56023104 -389.01367 0 845600 -389.01367 -389.01367 -0.019716832 -0.14069879 0.11018644 -0.028638146 -389.01367 0 845700 -389.01367 -389.01367 -0.0014329887 -0.0057105174 0.00041241655 0.00099913464 -389.01367 0 845800 -389.01367 -389.01367 -8.2910657e-06 -7.6642883e-06 -1.1717002e-05 -5.4919064e-06 -389.01367 0 845871 -389.01367 -389.01367 7.5714757e-06 8.8743051e-06 6.0511227e-06 7.7889994e-06 -389.01367 0 Loop time of 0.735062 on 1 procs for 679 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 = -389.013631431 -389.013665733 -389.013665733 Force two-norm initial, final = 0.0590687 1.64237e-08 Force max component initial, final = 0.0504718 1.07421e-08 Final line search alpha, max atom move = 1 1.07421e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64044 | 0.64044 | 0.64044 | 0.0 | 87.13 Neigh | 0.0060339 | 0.0060339 | 0.0060339 | 0.0 | 0.82 Comm | 0.020688 | 0.020688 | 0.020688 | 0.0 | 2.81 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.11 Other | | 0.06698 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 845871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845871 -388.9883 -388.9883 389.71403 354.79138 167.24358 647.10714 -388.9883 0 845900 -388.99807 -388.99807 178.2142 206.95771 271.03228 56.652601 -388.99807 0 846000 -388.99911 -388.99911 0.099856008 -0.092186443 0.31162026 0.080134207 -388.99911 0 846100 -388.99911 -388.99911 2.7786101 6.3958702 3.8221604 -1.8822002 -388.99911 0 846200 -388.99911 -388.99911 0.025404111 0.020888313 0.029386198 0.025937821 -388.99911 0 846300 -388.99911 -388.99911 -0.00034169677 -0.0014380088 0.00043921331 -2.629477e-05 -388.99911 0 846400 -388.99911 -388.99911 -8.3516037e-07 -2.4156829e-06 -6.2996061e-06 6.2098078e-06 -388.99911 0 846500 -388.99911 -388.99911 -1.8031782e-08 -9.0173782e-10 -2.0743463e-08 -3.2450143e-08 -388.99911 0 846544 -388.99911 -388.99911 9.8268411e-10 1.4133994e-09 1.5135734e-09 2.1079523e-11 -388.99911 0 Loop time of 0.767416 on 1 procs for 673 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 = -388.988299895 -388.999114871 -388.999114871 Force two-norm initial, final = 0.944034 4.3336e-12 Force max component initial, final = 0.783291 1.83402e-12 Final line search alpha, max atom move = 1 1.83402e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64198 | 0.64198 | 0.64198 | 0.0 | 83.65 Neigh | 0.033545 | 0.033545 | 0.033545 | 0.0 | 4.37 Comm | 0.022888 | 0.022888 | 0.022888 | 0.0 | 2.98 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.10 Other | | 0.06807 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 69 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 : 846544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846544 -388.99464 -388.99464 362.43684 360.68239 135.09831 591.52981 -388.99464 0 846600 -389.00225 -389.00225 -8.514231 -2.6412407 -17.145704 -5.7557487 -389.00225 0 846700 -389.00259 -389.00259 1.1686098 3.4786111 -0.96279329 0.99001161 -389.00259 0 846800 -389.00259 -389.00259 2.3964531 0.018606248 2.7626441 4.4081088 -389.00259 0 846900 -389.0026 -389.0026 0.57716617 0.60935417 0.57945953 0.54268481 -389.0026 0 847000 -389.0026 -389.0026 0.51410773 0.49019217 0.8250666 0.22706442 -389.0026 0 847100 -389.0026 -389.0026 0.014123812 -0.015802925 0.02902176 0.029152601 -389.0026 0 847200 -389.0026 -389.0026 0.072744189 0.024607095 0.18101813 0.012607346 -389.0026 0 847300 -389.0026 -389.0026 0.0016326449 0.0011611089 0.0021908178 0.0015460081 -389.0026 0 847400 -389.0026 -389.0026 2.3088058e-05 2.2464636e-05 3.6692611e-05 1.0106926e-05 -389.0026 0 847422 -389.0026 -389.0026 1.817186e-07 -1.5346512e-07 -4.2721069e-07 1.1258316e-06 -389.0026 0 Loop time of 0.99037 on 1 procs for 878 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 = -388.994643507 -389.002596582 -389.002596582 Force two-norm initial, final = 0.87669 5.07046e-09 Force max component initial, final = 0.716672 1.5472e-09 Final line search alpha, max atom move = 1 1.5472e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82585 | 0.82585 | 0.82585 | 0.0 | 83.39 Neigh | 0.047277 | 0.047277 | 0.047277 | 0.0 | 4.77 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 3.01 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.10 Other | | 0.08631 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 89 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 : 847422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847422 -389.01219 -389.01219 310.52986 332.64724 99.797652 499.14468 -389.01219 0 847500 -389.01699 -389.01699 -0.16093032 0.48088649 0.14163874 -1.1053162 -389.01699 0 847600 -389.01712 -389.01712 0.14951695 -0.93261292 0.20461216 1.1765516 -389.01712 0 847700 -389.01712 -389.01712 -0.018211901 0.29994322 0.26017696 -0.61475588 -389.01712 0 847800 -389.01712 -389.01712 0.13147282 0.084555843 0.18078304 0.12907958 -389.01712 0 847900 -389.01712 -389.01712 -0.00015419451 0.0010918634 -0.0013928576 -0.00016158927 -389.01712 0 848000 -389.01712 -389.01712 -4.0228892e-07 1.6369151e-06 -1.0033551e-05 7.1897689e-06 -389.01712 0 848100 -389.01712 -389.01712 3.7117934e-06 2.3875823e-06 4.6311985e-06 4.1165994e-06 -389.01712 0 848200 -389.01712 -389.01712 -3.42983e-08 5.3960371e-08 -1.0660353e-07 -5.0251736e-08 -389.01712 0 848289 -389.01712 -389.01712 1.4153278e-10 2.8958594e-10 8.3053347e-10 -6.9552108e-10 -389.01712 0 Loop time of 0.981055 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 = -389.012185659 -389.017117462 -389.017117462 Force two-norm initial, final = 0.752786 1.99059e-12 Force max component initial, final = 0.60521 1.00782e-12 Final line search alpha, max atom move = 1 1.00782e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82181 | 0.82181 | 0.82181 | 0.0 | 83.77 Neigh | 0.039756 | 0.039756 | 0.039756 | 0.0 | 4.05 Comm | 0.029573 | 0.029573 | 0.029573 | 0.0 | 3.01 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.10 Other | | 0.08873 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 848289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848289 -389.03311 -389.03311 243.92876 278.50753 65.911879 387.36688 -389.03311 0 848300 -389.03501 -389.03501 -35.501337 -22.120811 -26.830141 -57.553058 -389.03501 0 848400 -389.03573 -389.03573 11.303408 6.3559162 21.735937 5.8183714 -389.03573 0 848500 -389.03574 -389.03574 -0.090506099 -0.04287001 -0.21455082 -0.014097471 -389.03574 0 848600 -389.03574 -389.03574 -0.028569956 -0.051956563 -0.022805311 -0.010947993 -389.03574 0 848700 -389.03574 -389.03574 -0.0010003482 -0.00083019862 -0.0014581897 -0.00071265629 -389.03574 0 848800 -389.03574 -389.03574 -7.0504819e-06 2.0295974e-05 -3.7423857e-05 -4.0235626e-06 -389.03574 0 848900 -389.03574 -389.03574 -5.6496941e-08 -6.5775808e-07 9.3520469e-07 -4.4693743e-07 -389.03574 0 848929 -389.03574 -389.03574 1.1691272e-07 5.3202785e-08 4.5703922e-08 2.5183144e-07 -389.03574 0 Loop time of 0.724195 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 = -389.033110572 -389.035735861 -389.035735861 Force two-norm initial, final = 0.594935 3.5925e-10 Force max component initial, final = 0.469959 3.05533e-10 Final line search alpha, max atom move = 1 3.05533e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60822 | 0.60822 | 0.60822 | 0.0 | 83.99 Neigh | 0.029201 | 0.029201 | 0.029201 | 0.0 | 4.03 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 3.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.10 Other | | 0.06414 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 848929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848929 -389.05171 -389.05171 170.57593 208.59064 35.722616 267.41454 -389.05171 0 849000 -389.05285 -389.05285 3.1515045 1.732072 6.1181695 1.604272 -389.05285 0 849100 -389.05287 -389.05287 0.25463643 0.17600498 0.32215845 0.26574587 -389.05287 0 849200 -389.05287 -389.05287 1.0472245 -0.321644 2.1075968 1.3557207 -389.05287 0 849300 -389.05287 -389.05287 0.049564619 -0.12564346 0.30232984 -0.027992522 -389.05287 0 849400 -389.05287 -389.05287 0.075122804 0.1098417 0.040610644 0.074916064 -389.05287 0 849500 -389.05287 -389.05287 0.016143667 -0.0033982559 0.030442025 0.021387232 -389.05287 0 849600 -389.05287 -389.05287 0.00026110282 0.00090694684 -0.00074790449 0.00062426612 -389.05287 0 849700 -389.05287 -389.05287 5.1284521e-07 -3.344276e-07 1.342963e-06 5.3000027e-07 -389.05287 0 849800 -389.05287 -389.05287 2.5734377e-09 9.2769324e-09 2.0353098e-09 -3.5919291e-09 -389.05287 0 849841 -389.05287 -389.05287 4.3435481e-09 3.5757391e-09 1.2229221e-09 8.2319831e-09 -389.05287 0 Loop time of 1.02618 on 1 procs for 912 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 = -389.05171493 -389.052867845 -389.052867845 Force two-norm initial, final = 0.420695 1.16969e-11 Force max component initial, final = 0.324569 9.99161e-12 Final line search alpha, max atom move = 1 9.99161e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87539 | 0.87539 | 0.87539 | 0.0 | 85.31 Neigh | 0.0264 | 0.0264 | 0.0264 | 0.0 | 2.57 Comm | 0.030153 | 0.030153 | 0.030153 | 0.0 | 2.94 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.11 Other | | 0.09297 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 50 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 : 849841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849841 -389.0642 -389.0642 98.655124 133.56744 9.7207544 152.67718 -389.0642 0 849900 -389.06456 -389.06456 -3.3257807 2.3407163 -10.448364 -1.8696947 -389.06456 0 850000 -389.06457 -389.06457 0.35385081 0.4609576 0.33290258 0.26769226 -389.06457 0 850100 -389.06457 -389.06457 -0.11713094 -0.088261599 -0.14223674 -0.12089447 -389.06457 0 850171 -389.06457 -389.06457 0.0003407442 0.00056328521 0.00022848014 0.00023046725 -389.06457 0 Loop time of 0.367788 on 1 procs for 330 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 = -389.06420443 -389.064567695 -389.064567695 Force two-norm initial, final = 0.250219 1.8271e-06 Force max component initial, final = 0.18536 6.83892e-07 Final line search alpha, max atom move = 1 6.83892e-07 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30731 | 0.30731 | 0.30731 | 0.0 | 83.56 Neigh | 0.016505 | 0.016505 | 0.016505 | 0.0 | 4.49 Comm | 0.010992 | 0.010992 | 0.010992 | 0.0 | 2.99 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.03255 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 850171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850171 -389.06849 -389.06849 30.687446 58.263085 -13.257245 47.056498 -389.06849 0 850200 -389.06852 -389.06852 1.244498 13.899442 -1.419714 -8.7462342 -389.06852 0 850300 -389.06853 -389.06853 -0.65754295 -0.78130184 -0.75399741 -0.43732962 -389.06853 0 850400 -389.06853 -389.06853 -0.0001558403 -0.062452274 0.11000197 -0.048017214 -389.06853 0 850500 -389.06853 -389.06853 -0.035403592 -0.062328368 -0.062436695 0.018554288 -389.06853 0 850600 -389.06853 -389.06853 0.00078931221 0.00096013265 0.00059754572 0.00081025826 -389.06853 0 850700 -389.06853 -389.06853 -6.6696238e-08 -4.7902951e-08 2.453313e-08 -1.7671889e-07 -389.06853 0 850798 -389.06853 -389.06853 -2.9643102e-08 -8.8387953e-09 -4.1401922e-08 -3.8688588e-08 -389.06853 0 Loop time of 0.68401 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 = -389.06849144 -389.068527302 -389.068527302 Force two-norm initial, final = 0.0932734 7.03546e-11 Force max component initial, final = 0.0707458 5.02773e-11 Final line search alpha, max atom move = 1 5.02773e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5916 | 0.5916 | 0.5916 | 0.0 | 86.49 Neigh | 0.010597 | 0.010597 | 0.010597 | 0.0 | 1.55 Comm | 0.019527 | 0.019527 | 0.019527 | 0.0 | 2.85 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.10 Other | | 0.06149 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 850798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850798 -389.06386 -389.06386 -35.191443 -16.952686 -34.961399 -53.660244 -389.06386 0 850800 -389.06386 -389.06386 -2.6651783 -8.3667102 -3.3644047 3.7355799 -389.06386 0 850900 -389.0639 -389.0639 -0.0068652699 0.21105183 -0.10444285 -0.12720479 -389.0639 0 851000 -389.0639 -389.0639 0.023287029 0.03014769 0.02949702 0.010216377 -389.0639 0 851004 -389.0639 -389.0639 0.0062436672 -0.019410124 0.0053594223 0.032781704 -389.0639 0 Loop time of 0.232733 on 1 procs for 206 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 = -389.063856063 -389.063900262 -389.063900262 Force two-norm initial, final = 0.0818164 4.69755e-05 Force max component initial, final = 0.0651598 3.98067e-05 Final line search alpha, max atom move = 1 3.98067e-05 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20068 | 0.20068 | 0.20068 | 0.0 | 86.23 Neigh | 0.0039446 | 0.0039446 | 0.0039446 | 0.0 | 1.69 Comm | 0.0066645 | 0.0066645 | 0.0066645 | 0.0 | 2.86 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.10 Other | | 0.02114 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 851004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851004 -389.05086 -389.05086 -100.96883 -91.965917 -57.108065 -153.83251 -389.05086 0 851100 -389.05124 -389.05124 -0.70272871 -0.80829056 -0.67078934 -0.62910621 -389.05124 0 851200 -389.05124 -389.05124 -0.26722394 -0.50310343 -0.49834571 0.19977732 -389.05124 0 851300 -389.05124 -389.05124 -0.10313395 -0.15043243 -0.0055775835 -0.15339185 -389.05124 0 851400 -389.05124 -389.05124 -0.11892858 -0.27905268 -0.06201054 -0.015722527 -389.05124 0 851500 -389.05124 -389.05124 -0.043772531 -0.10573852 -0.066507239 0.040928163 -389.05124 0 851600 -389.05124 -389.05124 -0.0019744262 -0.0032835746 -0.0061593169 0.0035196129 -389.05124 0 851700 -389.05124 -389.05124 -8.8301395e-05 -4.9974124e-06 -0.00034398915 8.4082378e-05 -389.05124 0 851759 -389.05124 -389.05124 -8.385241e-05 2.3477974e-05 2.2922669e-05 -0.00029795787 -389.05124 0 Loop time of 0.84917 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050864455 -389.05124276 -389.05124276 Force two-norm initial, final = 0.232369 3.65051e-07 Force max component initial, final = 0.186789 3.61786e-07 Final line search alpha, max atom move = 1 3.61786e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72862 | 0.72862 | 0.72862 | 0.0 | 85.80 Neigh | 0.017978 | 0.017978 | 0.017978 | 0.0 | 2.12 Comm | 0.024376 | 0.024376 | 0.024376 | 0.0 | 2.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.10 Other | | 0.07723 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 851759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851759 -389.03146 -389.03146 -168.72887 -166.6162 -81.462972 -258.10742 -389.03146 0 851800 -389.03254 -389.03254 15.71487 21.189141 40.977031 -15.021561 -389.03254 0 851900 -389.03261 -389.03261 4.1504536 5.4029461 2.9443775 4.1040373 -389.03261 0 852000 -389.03261 -389.03261 0.0056880004 -0.024018876 -0.0016025702 0.042685448 -389.03261 0 852100 -389.03261 -389.03261 0.18908535 0.20110897 0.17215064 0.19399643 -389.03261 0 852200 -389.03261 -389.03261 -0.00199453 -0.0040574778 -0.00065232768 -0.0012737844 -389.03261 0 852300 -389.03261 -389.03261 -1.3504714e-06 5.8684898e-06 -1.0836739e-05 9.1683542e-07 -389.03261 0 852400 -389.03261 -389.03261 -4.7482008e-09 2.7304876e-08 2.0602588e-07 -2.4757536e-07 -389.03261 0 852421 -389.03261 -389.03261 7.5654061e-09 -6.8266016e-09 3.3696992e-08 -4.1741717e-09 -389.03261 0 Loop time of 0.762803 on 1 procs for 662 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031464707 -389.032608384 -389.032608384 Force two-norm initial, final = 0.392493 6.38213e-11 Force max component initial, final = 0.313353 4.08956e-11 Final line search alpha, max atom move = 1 4.08956e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64697 | 0.64697 | 0.64697 | 0.0 | 84.82 Neigh | 0.02359 | 0.02359 | 0.02359 | 0.0 | 3.09 Comm | 0.02244 | 0.02244 | 0.02244 | 0.0 | 2.94 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.10 Other | | 0.06886 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 852421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852421 -389.00925 -389.00925 -240.26746 -240.31069 -109.6649 -370.8268 -389.00925 0 852500 -389.01176 -389.01176 -8.4076903 -23.448246 1.0252216 -2.8000466 -389.01176 0 852600 -389.01184 -389.01184 1.4438054 3.1389755 0.85223924 0.34020156 -389.01184 0 852700 -389.01185 -389.01185 1.0915487 2.1322695 0.74945186 0.39292467 -389.01185 0 852800 -389.01185 -389.01185 -0.30675835 -0.46530569 0.79254044 -1.2475098 -389.01185 0 852900 -389.01185 -389.01185 0.022821845 -0.2967961 0.16673475 0.19852688 -389.01185 0 853000 -389.01185 -389.01185 -0.058451912 0.098892069 -0.084974721 -0.18927309 -389.01185 0 853100 -389.01185 -389.01185 0.0074653838 0.060697628 -0.025071369 -0.013230108 -389.01185 0 853200 -389.01185 -389.01185 -0.00088892611 0.0014640648 -0.0027618542 -0.0013689889 -389.01185 0 853300 -389.01185 -389.01185 -7.2241862e-06 -7.5285096e-06 -7.2178498e-06 -6.9261991e-06 -389.01185 0 853400 -389.01185 -389.01185 -6.9779568e-08 -6.5215231e-08 -9.7541649e-08 -4.6581824e-08 -389.01185 0 853474 -389.01185 -389.01185 -3.0071055e-10 1.1544796e-10 -2.1008566e-09 1.083277e-09 -389.01185 0 Loop time of 1.20901 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009247724 -389.01184634 -389.01184634 Force two-norm initial, final = 0.562224 3.70388e-12 Force max component initial, final = 0.45007 2.54841e-12 Final line search alpha, max atom move = 1 2.54841e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 83.94 Neigh | 0.047374 | 0.047374 | 0.047374 | 0.0 | 3.92 Comm | 0.03634 | 0.03634 | 0.03634 | 0.0 | 3.01 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.10 Other | | 0.1091 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 853474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853474 -388.98997 -388.98997 -312.43553 -306.24296 -140.80352 -490.26011 -388.98997 0 853500 -388.99433 -388.99433 9.6782744 -14.846305 32.740715 11.140414 -388.99433 0 853600 -388.99505 -388.99505 4.9789825 11.125871 1.9507384 1.8603382 -388.99505 0 853700 -388.99508 -388.99508 -1.4664762 -1.3038897 -2.8903608 -0.20517817 -388.99508 0 853800 -388.99508 -388.99508 -0.74170164 -0.4133274 -1.1297459 -0.68203164 -388.99508 0 853900 -388.99508 -388.99508 0.15612126 0.20938346 0.14082255 0.11815779 -388.99508 0 854000 -388.99508 -388.99508 0.01155752 0.012844881 0.0075153662 0.014312312 -388.99508 0 854100 -388.99508 -388.99508 3.6910921e-05 5.010444e-05 3.2967973e-05 2.7660351e-05 -388.99508 0 854200 -388.99508 -388.99508 2.5491149e-08 -6.1141686e-08 -4.5180956e-08 1.8279609e-07 -388.99508 0 854300 -388.99508 -388.99508 -5.8268726e-09 3.3054801e-08 -2.3750485e-08 -2.6784933e-08 -388.99508 0 854333 -388.99508 -388.99508 -1.7700831e-09 3.4785894e-10 -2.0173028e-09 -3.6408055e-09 -388.99508 0 Loop time of 0.965814 on 1 procs for 859 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 = -388.989972136 -388.995083684 -388.995083684 Force two-norm initial, final = 0.735027 6.44763e-12 Force max component initial, final = 0.594755 4.41672e-12 Final line search alpha, max atom move = 1 4.41672e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80226 | 0.80226 | 0.80226 | 0.0 | 83.07 Neigh | 0.050489 | 0.050489 | 0.050489 | 0.0 | 5.23 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 3.00 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.09 Other | | 0.08295 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 103 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 : 854333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854333 -388.9821 -388.9821 -380.14498 -355.29761 -173.13263 -612.00469 -388.9821 0 854400 -388.99082 -388.99082 0.36879344 7.1197514 -22.371889 16.358518 -388.99082 0 854500 -388.99107 -388.99107 6.4019947 0.73761114 11.695633 6.7727398 -388.99107 0 854600 -388.99108 -388.99108 -0.12720541 -0.020849439 -0.1913199 -0.1694469 -388.99108 0 854700 -388.99108 -388.99108 0.00097716376 0.41974579 0.025722656 -0.44253696 -388.99108 0 854800 -388.99108 -388.99108 -0.049045196 -0.056479591 -0.045202509 -0.045453488 -388.99108 0 854900 -388.99108 -388.99108 -0.00082849559 -0.0006484433 -0.00095428948 -0.000882754 -388.99108 0 855000 -388.99108 -388.99108 -1.4098785e-05 -1.6544897e-05 -1.2700273e-05 -1.3051185e-05 -388.99108 0 855100 -388.99108 -388.99108 1.8884534e-07 2.1111529e-07 1.6491242e-07 1.905083e-07 -388.99108 0 855200 -388.99108 -388.99108 -1.0054694e-09 1.8234399e-09 2.896659e-09 -7.7365071e-09 -388.99108 0 855250 -388.99108 -388.99108 4.8550187e-09 5.0377034e-09 1.4584918e-09 8.0688608e-09 -388.99108 0 Loop time of 1.07686 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982104301 -388.99108001 -388.99108001 Force two-norm initial, final = 0.900974 1.28738e-11 Force max component initial, final = 0.741952 9.78215e-12 Final line search alpha, max atom move = 1 9.78215e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89332 | 0.89332 | 0.89332 | 0.0 | 82.96 Neigh | 0.055782 | 0.055782 | 0.055782 | 0.0 | 5.18 Comm | 0.03257 | 0.03257 | 0.03257 | 0.0 | 3.02 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.10 Other | | 0.09397 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 108 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 : 855250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855250 -388.99661 -388.99661 -436.96604 -379.49404 -204.30062 -727.10345 -388.99661 0 855300 -389.00851 -389.00851 -231.35273 -304.3527 -161.55734 -228.14816 -389.00851 0 855400 -389.01021 -389.01021 2.1752679 -10.864768 13.949348 3.4412237 -389.01021 0 855500 -389.01026 -389.01026 -1.2791949 0.30200406 -1.6064687 -2.5331201 -389.01026 0 855600 -389.01027 -389.01027 -2.0560345 -2.2756968 -3.9796404 0.087233729 -389.01027 0 855700 -389.01027 -389.01027 -0.018782451 0.0073811271 -0.0087250859 -0.055003394 -389.01027 0 855800 -389.01027 -389.01027 -0.095994147 -0.086724191 -0.11710672 -0.084151534 -389.01027 0 855900 -389.01027 -389.01027 -0.0024471628 -0.0021002242 -0.002455375 -0.0027858893 -389.01027 0 855911 -389.01027 -389.01027 0.01491865 0.014013106 0.01544379 0.015299055 -389.01027 0 Loop time of 0.814105 on 1 procs for 661 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 = -388.996606964 -389.010269611 -389.010269611 Force two-norm initial, final = 1.04679 3.16127e-05 Force max component initial, final = 0.880674 1.86823e-05 Final line search alpha, max atom move = 1 1.86823e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66196 | 0.66196 | 0.66196 | 0.0 | 81.31 Neigh | 0.056017 | 0.056017 | 0.056017 | 0.0 | 6.88 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 3.09 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.09 Other | | 0.07005 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 109 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 : 855911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855911 -389.04352 -389.04352 -468.77832 -368.48315 -226.92465 -810.92717 -389.04352 0 856000 -389.05996 -389.05996 -4.618864 -13.41914 2.7544726 -3.1919249 -389.05996 0 856100 -389.06025 -389.06025 1.6999228 2.2904159 -0.86080838 3.6701608 -389.06025 0 856200 -389.06026 -389.06026 0.72006093 0.46229179 0.24214177 1.4557492 -389.06026 0 856300 -389.06026 -389.06026 0.29923551 -1.254858 0.24601724 1.9065473 -389.06026 0 856400 -389.06026 -389.06026 0.035344237 0.2284205 0.14695463 -0.26934242 -389.06026 0 856500 -389.06026 -389.06026 0.12841918 -0.33371257 0.42667617 0.29229394 -389.06026 0 856600 -389.06026 -389.06026 -0.005343097 -0.19093088 0.10943121 0.065470376 -389.06026 0 856700 -389.06026 -389.06026 0.10197524 0.083784237 0.11694683 0.10519465 -389.06026 0 856800 -389.06026 -389.06026 -0.00023616564 -0.00022883784 -0.00023042344 -0.00024923566 -389.06026 0 856900 -389.06026 -389.06026 2.5138983e-05 -5.3770775e-05 -2.7257062e-05 0.00015644479 -389.06026 0 856950 -389.06026 -389.06026 -5.259246e-06 -5.529963e-06 -4.9235e-06 -5.324275e-06 -389.06026 0 Loop time of 1.19667 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043524664 -389.060258857 -389.060258857 Force two-norm initial, final = 1.14023 1.18074e-08 Force max component initial, final = 0.981057 6.68121e-09 Final line search alpha, max atom move = 1 6.68121e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9902 | 0.9902 | 0.9902 | 0.0 | 82.75 Neigh | 0.064441 | 0.064441 | 0.064441 | 0.0 | 5.39 Comm | 0.036224 | 0.036224 | 0.036224 | 0.0 | 3.03 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.10 Other | | 0.1044 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856950 -389.12391 -389.12391 -461.91983 -320.15822 -231.55429 -834.04698 -389.12391 0 857000 -389.13778 -389.13778 -74.53825 -179.16572 40.489974 -84.939003 -389.13778 0 857100 -389.13982 -389.13982 -17.271818 -5.0699517 -16.306386 -30.439115 -389.13982 0 857200 -389.13986 -389.13986 -1.1766889 -0.73081006 -1.898661 -0.90059557 -389.13986 0 857300 -389.13986 -389.13986 -1.7095589 -1.1568803 -1.9050655 -2.066731 -389.13986 0 857400 -389.13987 -389.13987 0.78727605 0.4103301 0.59440682 1.3570912 -389.13987 0 857500 -389.13987 -389.13987 0.0045521755 -0.00032584653 0.0016834774 0.012298896 -389.13987 0 857600 -389.13987 -389.13987 5.9889981e-06 2.2072942e-06 2.027159e-05 -4.5118895e-06 -389.13987 0 857700 -389.13987 -389.13987 2.5017622e-06 1.6628034e-06 2.1583729e-06 3.6841102e-06 -389.13987 0 857800 -389.13987 -389.13987 6.3723663e-09 1.0524732e-08 8.3732216e-09 2.1914527e-10 -389.13987 0 857824 -389.13987 -389.13987 -1.6909515e-09 1.6098394e-09 4.7560107e-09 -1.1438705e-08 -389.13987 0 Loop time of 0.970603 on 1 procs for 874 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 = -389.123914101 -389.139866355 -389.139866355 Force two-norm initial, final = 1.14665 2.26975e-11 Force max component initial, final = 1.00776 1.38235e-11 Final line search alpha, max atom move = 1 1.38235e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80553 | 0.80553 | 0.80553 | 0.0 | 82.99 Neigh | 0.053584 | 0.053584 | 0.053584 | 0.0 | 5.52 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 2.99 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.09 Other | | 0.0814 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 100 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 : 857824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857824 -389.22664 -389.22664 -419.41083 -251.28506 -215.75775 -791.18968 -389.22664 0 857900 -389.23865 -389.23865 -53.806674 -10.41935 -100.17022 -50.830452 -389.23865 0 858000 -389.23905 -389.23905 1.3273464 -1.8696941 4.7202228 1.1315105 -389.23905 0 858100 -389.23906 -389.23906 -2.7621278 -3.0478599 -4.5559156 -0.68260789 -389.23906 0 858200 -389.23906 -389.23906 0.27291019 0.27990476 0.22856576 0.31026006 -389.23906 0 858300 -389.23906 -389.23906 -0.024340049 0.044967859 -0.10917702 -0.00881099 -389.23906 0 858400 -389.23906 -389.23906 -0.00060408208 -0.0005483429 -0.00050585824 -0.00075804509 -389.23906 0 858500 -389.23906 -389.23906 1.7686316e-06 6.870618e-07 -5.6405377e-07 5.1828868e-06 -389.23906 0 858600 -389.23906 -389.23906 3.081135e-08 2.3086367e-08 1.8597603e-07 -1.1662834e-07 -389.23906 0 858700 -389.23906 -389.23906 7.2307737e-10 -2.0243216e-09 -3.4165554e-10 4.5352092e-09 -389.23906 0 858786 -389.23906 -389.23906 1.430406e-10 -2.6729347e-10 3.1956055e-10 3.7685471e-10 -389.23906 0 Loop time of 1.04557 on 1 procs for 962 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226642832 -389.239059569 -389.239059569 Force two-norm initial, final = 1.06678 1.28343e-12 Force max component initial, final = 0.954897 4.54931e-13 Final line search alpha, max atom move = 1 4.54931e-13 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87521 | 0.87521 | 0.87521 | 0.0 | 83.71 Neigh | 0.050397 | 0.050397 | 0.050397 | 0.0 | 4.82 Comm | 0.0307 | 0.0307 | 0.0307 | 0.0 | 2.94 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.10 Other | | 0.08808 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858786 -389.33592 -389.33592 -358.04344 -186.09064 -185.43891 -702.60077 -389.33592 0 858800 -389.3419 -389.3419 -39.219625 -3.4009613 18.631227 -132.88914 -389.3419 0 858900 -389.34433 -389.34433 -1.894836 -3.1227172 2.2428509 -4.8046417 -389.34433 0 859000 -389.34437 -389.34437 1.5547768 0.80745509 2.9549898 0.90188562 -389.34437 0 859100 -389.34437 -389.34437 0.4567245 0.86166834 0.64295459 -0.13444943 -389.34437 0 859200 -389.34437 -389.34437 0.20541847 0.3070346 0.15576541 0.15345541 -389.34437 0 859300 -389.34437 -389.34437 -0.0027354541 -0.15300626 0.051114559 0.093685336 -389.34437 0 859400 -389.34437 -389.34437 0.00028592572 0.00088071378 -7.9643397e-05 5.6706787e-05 -389.34437 0 859500 -389.34437 -389.34437 9.7902066e-06 1.0762174e-05 9.003993e-06 9.6044528e-06 -389.34437 0 859600 -389.34437 -389.34437 2.8876075e-09 -1.9616846e-07 1.5392788e-07 5.0903405e-08 -389.34437 0 859631 -389.34437 -389.34437 1.9718252e-09 1.3974123e-09 2.871806e-09 1.6462571e-09 -389.34437 0 Loop time of 0.892498 on 1 procs for 845 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335922327 -389.344368716 -389.344368716 Force two-norm initial, final = 0.93306 7.49442e-12 Force max component initial, final = 0.847216 3.46066e-12 Final line search alpha, max atom move = 1 3.46066e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73855 | 0.73855 | 0.73855 | 0.0 | 82.75 Neigh | 0.051166 | 0.051166 | 0.051166 | 0.0 | 5.73 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 3.06 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.09 Other | | 0.07448 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 119 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859631 -389.43834 -389.43834 -293.64467 -140.8005 -148.06478 -592.06872 -389.43834 0 859700 -389.44339 -389.44339 -81.139545 -117.55941 -48.306222 -77.553004 -389.44339 0 859800 -389.44356 -389.44356 1.9476917 2.1325625 1.9375492 1.7729633 -389.44356 0 859900 -389.44356 -389.44356 0.22546647 0.077508918 0.15781557 0.44107491 -389.44356 0 860000 -389.44356 -389.44356 0.000208562 0.0048938969 -0.00042632504 -0.0038418858 -389.44356 0 860042 -389.44356 -389.44356 -0.0021637947 -0.0021499603 -0.0023255672 -0.0020158565 -389.44356 0 Loop time of 0.478863 on 1 procs for 411 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43833955 -389.443562984 -389.443562984 Force two-norm initial, final = 0.778235 4.54758e-06 Force max component initial, final = 0.713456 2.80098e-06 Final line search alpha, max atom move = 1 2.80098e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36889 | 0.36889 | 0.36889 | 0.0 | 77.03 Neigh | 0.055923 | 0.055923 | 0.055923 | 0.0 | 11.68 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 3.26 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.09 Other | | 0.03793 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 118 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860042 -389.52474 -389.52474 -235.10735 -120.91488 -108.99246 -475.41471 -389.52474 0 860100 -389.52757 -389.52757 15.176059 -0.59665593 17.847061 28.277771 -389.52757 0 860200 -389.52769 -389.52769 -0.20703033 -0.075002494 -0.47160318 -0.074485301 -389.52769 0 860300 -389.52769 -389.52769 -0.0018668122 -0.018773474 0.009467626 0.0037054112 -389.52769 0 860400 -389.52769 -389.52769 -0.0083117178 -0.0078089261 -0.010279864 -0.0068463634 -389.52769 0 860500 -389.52769 -389.52769 -1.558686e-05 -1.5489482e-05 -1.0040657e-05 -2.123044e-05 -389.52769 0 860600 -389.52769 -389.52769 3.2593616e-08 -5.1696391e-08 8.1918467e-08 6.7558771e-08 -389.52769 0 860672 -389.52769 -389.52769 1.2818496e-08 1.6415335e-08 1.3209145e-08 8.8310081e-09 -389.52769 0 Loop time of 0.687087 on 1 procs for 630 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.524739447 -389.527691587 -389.527691587 Force two-norm initial, final = 0.622817 3.10095e-11 Force max component initial, final = 0.572608 1.97616e-11 Final line search alpha, max atom move = 1 1.97616e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57254 | 0.57254 | 0.57254 | 0.0 | 83.33 Neigh | 0.035599 | 0.035599 | 0.035599 | 0.0 | 5.18 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 2.95 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.09 Other | | 0.05795 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 860672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860672 -389.58979 -389.58979 -176.84794 -110.26378 -70.190204 -350.08983 -389.58979 0 860700 -389.591 -389.591 -4.2400529 4.6434163 3.894131 -21.257706 -389.591 0 860800 -389.59122 -389.59122 1.0174065 -0.74612122 2.1473013 1.6510395 -389.59122 0 860900 -389.59122 -389.59122 0.59657074 1.6850833 0.29236276 -0.18773385 -389.59122 0 861000 -389.59122 -389.59122 0.2933652 0.27354628 0.067732931 0.53881638 -389.59122 0 861100 -389.59122 -389.59122 0.026544652 0.0086871668 0.076669016 -0.005722225 -389.59122 0 861200 -389.59122 -389.59122 0.00066125414 0.00070371733 0.00073866269 0.00054138239 -389.59122 0 861221 -389.59122 -389.59122 -0.00019402656 -0.00021894594 -0.0001842976 -0.00017883613 -389.59122 0 Loop time of 0.582874 on 1 procs for 549 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.589787273 -389.591218341 -389.591218341 Force two-norm initial, final = 0.461782 4.21281e-07 Force max component initial, final = 0.421514 2.63535e-07 Final line search alpha, max atom move = 1 2.63535e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47784 | 0.47784 | 0.47784 | 0.0 | 81.98 Neigh | 0.039792 | 0.039792 | 0.039792 | 0.0 | 6.83 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 3.00 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.09 Other | | 0.04709 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 82 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 : 861221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861221 -389.63093 -389.63093 -112.71897 -85.788468 -33.033134 -219.33532 -389.63093 0 861300 -389.63144 -389.63144 0.31349874 -0.80613139 2.0568308 -0.31020321 -389.63144 0 861400 -389.63144 -389.63144 0.032019385 0.068326642 -0.067317027 0.095048541 -389.63144 0 861500 -389.63144 -389.63144 0.050784202 0.044314695 0.069376214 0.038661696 -389.63144 0 861600 -389.63144 -389.63144 0.42270703 0.34664044 0.48806837 0.43341228 -389.63144 0 861700 -389.63144 -389.63144 0.00070608962 0.00071889793 0.00070192416 0.00069744677 -389.63144 0 861800 -389.63144 -389.63144 8.1462798e-06 -3.9892423e-05 6.7151304e-05 -2.8200418e-06 -389.63144 0 861900 -389.63144 -389.63144 2.2950945e-08 2.6265593e-08 1.8856329e-08 2.3730914e-08 -389.63144 0 861998 -389.63144 -389.63144 6.1642307e-09 5.7269796e-09 6.7076698e-09 6.0580426e-09 -389.63144 0 Loop time of 0.816507 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 = -389.630927677 -389.631443796 -389.631443796 Force two-norm initial, final = 0.29305 1.55972e-11 Force max component initial, final = 0.264019 8.07243e-12 Final line search alpha, max atom move = 1 8.07243e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69383 | 0.69383 | 0.69383 | 0.0 | 84.98 Neigh | 0.028646 | 0.028646 | 0.028646 | 0.0 | 3.51 Comm | 0.023789 | 0.023789 | 0.023789 | 0.0 | 2.91 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.09 Other | | 0.06934 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 861998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861998 -389.64819 -389.64819 -47.89371 -51.53805 0.25078823 -92.393867 -389.64819 0 862000 -389.64819 -389.64819 -6.582086 -6.8835387 -13.729878 0.86715883 -389.64819 0 862100 -389.64827 -389.64827 1.1679197 1.3404519 0.66412259 1.4991846 -389.64827 0 862200 -389.64827 -389.64827 0.51211788 0.95315337 0.4027775 0.18042277 -389.64827 0 862300 -389.64827 -389.64827 0.34655701 0.54501753 0.3266167 0.16803681 -389.64827 0 862400 -389.64827 -389.64827 0.12915067 0.12220341 0.13746355 0.12778505 -389.64827 0 862500 -389.64827 -389.64827 3.8341443e-05 0.00016691935 6.9807625e-05 -0.00012170264 -389.64827 0 862600 -389.64827 -389.64827 1.4580178e-06 1.5099475e-06 2.1808643e-06 6.8324164e-07 -389.64827 0 862700 -389.64827 -389.64827 -3.5529916e-08 -1.7919894e-08 -1.0326288e-07 1.4593031e-08 -389.64827 0 862738 -389.64827 -389.64827 -2.7371569e-09 8.1445945e-09 -8.1082849e-09 -8.2477805e-09 -389.64827 0 Loop time of 0.739101 on 1 procs for 740 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648186859 -389.648273783 -389.648273783 Force two-norm initial, final = 0.129834 2.8807e-11 Force max component initial, final = 0.1112 9.92688e-12 Final line search alpha, max atom move = 1 9.92688e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64803 | 0.64803 | 0.64803 | 0.0 | 87.68 Neigh | 0.0047696 | 0.0047696 | 0.0047696 | 0.0 | 0.65 Comm | 0.02059 | 0.02059 | 0.02059 | 0.0 | 2.79 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.10 Other | | 0.06485 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 862738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862738 -389.64389 -389.64389 12.869932 -14.182126 28.004601 24.78732 -389.64389 0 862800 -389.64389 -389.64389 -0.046687509 0.020160138 -0.084227413 -0.075995252 -389.64389 0 862883 -389.64389 -389.64389 -0.024043686 -0.015328464 -0.013430271 -0.043372322 -389.64389 0 Loop time of 0.145408 on 1 procs for 145 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643885117 -389.643891847 -389.643891847 Force two-norm initial, final = 0.0485776 6.06063e-05 Force max component initial, final = 0.0337028 5.2197e-05 Final line search alpha, max atom move = 1 5.2197e-05 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12623 | 0.12623 | 0.12623 | 0.0 | 86.81 Neigh | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 1.65 Comm | 0.0040891 | 0.0040891 | 0.0040891 | 0.0 | 2.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.10 Other | | 0.01253 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 862883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862883 -389.62207 -389.62207 66.574679 22.061566 49.110556 128.55191 -389.62207 0 862900 -389.62219 -389.62219 7.3624074 6.6964877 7.8158059 7.5749285 -389.62219 0 863000 -389.62223 -389.62223 -0.39511878 -0.30162551 -0.45074957 -0.43298126 -389.62223 0 863100 -389.62223 -389.62223 -0.092169988 -0.028356018 -0.21422164 -0.033932305 -389.62223 0 863200 -389.62223 -389.62223 -0.15229692 -0.10397204 -0.12540356 -0.22751516 -389.62223 0 863300 -389.62223 -389.62223 0.032930409 0.030898718 0.035119736 0.032772774 -389.62223 0 863400 -389.62223 -389.62223 0.014144709 0.013199075 0.019999217 0.009235836 -389.62223 0 863431 -389.62223 -389.62223 -0.0045333297 -0.003180073 -0.0034355656 -0.0069843506 -389.62223 0 Loop time of 0.57076 on 1 procs for 548 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622073937 -389.622227208 -389.622227208 Force two-norm initial, final = 0.170817 1.02293e-05 Force max component initial, final = 0.154711 8.40527e-06 Final line search alpha, max atom move = 1 8.40527e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48787 | 0.48787 | 0.48787 | 0.0 | 85.48 Neigh | 0.01685 | 0.01685 | 0.01685 | 0.0 | 2.95 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.97 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.04842 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 863431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863431 -389.58791 -389.58791 111.05813 54.083067 62.880903 216.21041 -389.58791 0 863500 -389.58832 -389.58832 0.31847692 1.3716406 0.92908112 -1.3452909 -389.58832 0 863600 -389.58833 -389.58833 0.85038172 1.2444276 -0.55745053 1.8641681 -389.58833 0 863700 -389.58833 -389.58833 0.029287642 -0.075689902 -0.032635528 0.19618836 -389.58833 0 863800 -389.58833 -389.58833 0.057951202 -0.017333947 0.0085934761 0.18259408 -389.58833 0 863900 -389.58833 -389.58833 -0.00042512265 -0.0013353004 0.001396194 -0.0013362616 -389.58833 0 864000 -389.58833 -389.58833 -4.5274083e-05 -4.1864348e-05 -2.934423e-05 -6.461367e-05 -389.58833 0 864100 -389.58833 -389.58833 -6.7908389e-06 -7.9785337e-06 -7.0112223e-06 -5.3827608e-06 -389.58833 0 864151 -389.58833 -389.58833 -1.0346968e-08 1.8162762e-07 -2.1035133e-07 -2.317199e-09 -389.58833 0 Loop time of 0.719108 on 1 procs for 720 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587908443 -389.588330954 -389.588330954 Force two-norm initial, final = 0.28345 1.59173e-09 Force max component initial, final = 0.26023 3.07085e-10 Final line search alpha, max atom move = 1 3.07085e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6132 | 0.6132 | 0.6132 | 0.0 | 85.27 Neigh | 0.024899 | 0.024899 | 0.024899 | 0.0 | 3.46 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 2.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.10 Other | | 0.05937 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 864151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864151 -389.54699 -389.54699 144.01263 78.63006 68.798158 284.60967 -389.54699 0 864200 -389.54765 -389.54765 -7.8688572 0.5887515 -17.737179 -6.4581444 -389.54765 0 864300 -389.54771 -389.54771 -0.033932562 0.016467815 -0.24959704 0.13133154 -389.54771 0 864400 -389.54771 -389.54771 0.1719261 0.24668913 0.14935723 0.11973194 -389.54771 0 864500 -389.54771 -389.54771 0.15438678 0.16298609 0.1928324 0.10734186 -389.54771 0 864600 -389.54771 -389.54771 -0.14063927 -0.095922231 -0.14986895 -0.17612665 -389.54771 0 864656 -389.54771 -389.54771 0.0012235811 -0.005661343 -0.017903718 0.027235805 -389.54771 0 Loop time of 0.535333 on 1 procs for 505 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546986737 -389.547706279 -389.547706279 Force two-norm initial, final = 0.370521 4.03516e-05 Force max component initial, final = 0.342606 3.27825e-05 Final line search alpha, max atom move = 1 3.27825e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45056 | 0.45056 | 0.45056 | 0.0 | 84.16 Neigh | 0.020489 | 0.020489 | 0.020489 | 0.0 | 3.83 Comm | 0.015908 | 0.015908 | 0.015908 | 0.0 | 2.97 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.09 Other | | 0.04779 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 44 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 : 864656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864656 -389.50467 -389.50467 162.66723 91.577301 66.425659 329.99874 -389.50467 0 864700 -389.50552 -389.50552 -6.6838146 -11.444275 -0.010805748 -8.5963635 -389.50552 0 864800 -389.50561 -389.50561 0.48571575 0.33048837 0.69224783 0.43441107 -389.50561 0 864900 -389.50561 -389.50561 1.0719263 0.87598789 1.0929904 1.2468007 -389.50561 0 865000 -389.50561 -389.50561 -0.0077218904 0.031964478 -0.16173373 0.10660358 -389.50561 0 865100 -389.50561 -389.50561 -0.0039278131 -0.0051707045 -0.0045830666 -0.0020296683 -389.50561 0 865200 -389.50561 -389.50561 9.0809456e-06 9.1196483e-06 1.0047928e-05 8.0752603e-06 -389.50561 0 865300 -389.50561 -389.50561 9.6688385e-09 1.1401303e-08 1.2281011e-08 5.3242016e-09 -389.50561 0 865400 -389.50561 -389.50561 9.7329247e-09 1.9825993e-09 1.9412037e-08 7.8041382e-09 -389.50561 0 865406 -389.50561 -389.50561 2.1191202e-09 1.8064339e-09 2.5850805e-09 1.9658463e-09 -389.50561 0 Loop time of 0.782585 on 1 procs for 750 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.504666444 -389.505614975 -389.505614975 Force two-norm initial, final = 0.425682 8.49708e-12 Force max component initial, final = 0.397324 3.11368e-12 Final line search alpha, max atom move = 1 3.11368e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66165 | 0.66165 | 0.66165 | 0.0 | 84.55 Neigh | 0.031113 | 0.031113 | 0.031113 | 0.0 | 3.98 Comm | 0.022736 | 0.022736 | 0.022736 | 0.0 | 2.91 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.10 Other | | 0.06613 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 865406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865406 -389.4654 -389.4654 165.02177 89.517806 56.918175 348.62932 -389.4654 0 865500 -389.46642 -389.46642 0.40584396 -1.2506973 1.2633833 1.2048459 -389.46642 0 865600 -389.46643 -389.46643 0.049120131 0.041910382 0.06702287 0.03842714 -389.46643 0 865700 -389.46643 -389.46643 0.070435779 0.057072713 0.072653463 0.081581161 -389.46643 0 865800 -389.46643 -389.46643 -2.0989299e-05 -0.0018965822 0.0032298874 -0.0013962731 -389.46643 0 865900 -389.46643 -389.46643 1.5845589e-06 1.6665523e-06 1.5546414e-06 1.5324829e-06 -389.46643 0 866000 -389.46643 -389.46643 1.3513952e-07 1.2436888e-07 1.704448e-07 1.106049e-07 -389.46643 0 866080 -389.46643 -389.46643 1.0421505e-08 9.8199134e-09 8.9377153e-09 1.2506887e-08 -389.46643 0 Loop time of 0.711661 on 1 procs for 674 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.465399943 -389.466426447 -389.466426447 Force two-norm initial, final = 0.443985 2.43336e-11 Force max component initial, final = 0.419856 1.50599e-11 Final line search alpha, max atom move = 1 1.50599e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61162 | 0.61162 | 0.61162 | 0.0 | 85.94 Neigh | 0.016371 | 0.016371 | 0.016371 | 0.0 | 2.30 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 2.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.06269 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 866080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866080 -389.43235 -389.43235 155.84376 76.766346 46.344905 344.42002 -389.43235 0 866100 -389.43306 -389.43306 -30.077439 -19.726781 -47.15421 -23.351326 -389.43306 0 866200 -389.43329 -389.43329 3.6283888 5.6022084 -2.139979 7.422937 -389.43329 0 866300 -389.43329 -389.43329 1.1861984 1.1836488 2.2485229 0.12642358 -389.43329 0 866400 -389.4333 -389.4333 1.6853918 -0.18170726 1.736203 3.5016797 -389.4333 0 866500 -389.4333 -389.4333 -0.00072343463 0.0055065445 -0.00160339 -0.0060734585 -389.4333 0 866600 -389.4333 -389.4333 1.2098776e-05 4.5752961e-05 0.00011139592 -0.00012085255 -389.4333 0 866700 -389.4333 -389.4333 1.1378189e-06 -4.1947291e-08 5.040503e-06 -1.5850989e-06 -389.4333 0 866800 -389.4333 -389.4333 4.1679739e-08 4.698244e-08 3.0914784e-08 4.7141994e-08 -389.4333 0 866881 -389.4333 -389.4333 1.5606367e-10 -1.4358212e-08 1.1688132e-08 3.1382712e-09 -389.4333 0 Loop time of 0.855471 on 1 procs for 801 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432347759 -389.433298104 -389.433298104 Force two-norm initial, final = 0.432845 2.41083e-11 Force max component initial, final = 0.414891 1.72999e-11 Final line search alpha, max atom move = 1 1.72999e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72836 | 0.72836 | 0.72836 | 0.0 | 85.14 Neigh | 0.028762 | 0.028762 | 0.028762 | 0.0 | 3.36 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 2.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.10 Other | | 0.07291 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 866881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866881 -389.40747 -389.40747 139.57683 57.497875 38.218458 323.01415 -389.40747 0 866900 -389.40809 -389.40809 -19.126738 43.158803 -98.887112 -1.651905 -389.40809 0 867000 -389.40824 -389.40824 -0.51742924 -0.79142569 -0.89061135 0.12974933 -389.40824 0 867100 -389.40824 -389.40824 -0.12917815 -0.13397432 -0.093704528 -0.15985559 -389.40824 0 867200 -389.40824 -389.40824 -0.5720611 -0.40064267 -0.34817773 -0.9673629 -389.40824 0 867300 -389.40824 -389.40824 -0.0073929652 0.047439616 -0.071192372 0.0015738607 -389.40824 0 867400 -389.40824 -389.40824 -1.8795316e-06 0.00011663698 -0.00016866688 4.6391306e-05 -389.40824 0 867500 -389.40824 -389.40824 4.7151199e-06 1.6058224e-06 8.7304399e-06 3.8090974e-06 -389.40824 0 867600 -389.40824 -389.40824 -1.6249155e-08 -1.733471e-08 -1.4499073e-08 -1.6913682e-08 -389.40824 0 867646 -389.40824 -389.40824 -8.331496e-10 3.8963563e-09 -8.1669286e-09 1.7711235e-09 -389.40824 0 Loop time of 0.79342 on 1 procs for 765 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 = -389.407474167 -389.408241619 -389.408241619 Force two-norm initial, final = 0.40091 1.51819e-11 Force max component initial, final = 0.389202 9.84428e-12 Final line search alpha, max atom move = 1 9.84428e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66866 | 0.66866 | 0.66866 | 0.0 | 84.28 Neigh | 0.033863 | 0.033863 | 0.033863 | 0.0 | 4.27 Comm | 0.023575 | 0.023575 | 0.023575 | 0.0 | 2.97 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06642 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 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 : 867646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867646 -389.39167 -389.39167 117.48594 33.005714 32.598114 286.85399 -389.39167 0 867700 -389.39216 -389.39216 -6.176567 -9.8535749 3.3325009 -12.008627 -389.39216 0 867800 -389.3922 -389.3922 -0.67495052 -0.13339264 -0.91221471 -0.97924421 -389.3922 0 867900 -389.3922 -389.3922 -1.5183149 -0.37017096 -2.2870278 -1.897746 -389.3922 0 868000 -389.3922 -389.3922 -1.5941047 0.62132687 -4.9039604 -0.49968054 -389.3922 0 868100 -389.3922 -389.3922 0.025078991 0.025250651 0.011649691 0.038336631 -389.3922 0 868200 -389.3922 -389.3922 1.483742e-05 -3.9007602e-06 -5.0581212e-05 9.8994231e-05 -389.3922 0 868300 -389.3922 -389.3922 4.7912576e-06 1.2065701e-05 5.3379665e-07 1.7742751e-06 -389.3922 0 868400 -389.3922 -389.3922 -1.3583298e-08 6.1716056e-08 -2.3425401e-08 -7.9040549e-08 -389.3922 0 868500 -389.3922 -389.3922 -4.0046987e-09 -1.994155e-09 -5.7649772e-09 -4.2549639e-09 -389.3922 0 868575 -389.3922 -389.3922 -3.7256692e-11 -6.0951569e-10 4.980167e-10 -2.7109142e-13 -389.3922 0 Loop time of 0.933877 on 1 procs for 929 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391665263 -389.392202497 -389.392202497 Force two-norm initial, final = 0.352039 2.55228e-12 Force max component initial, final = 0.345711 7.34738e-13 Final line search alpha, max atom move = 1 7.34738e-13 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78784 | 0.78784 | 0.78784 | 0.0 | 84.36 Neigh | 0.038614 | 0.038614 | 0.038614 | 0.0 | 4.13 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 2.95 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.10 Other | | 0.07873 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 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 : 868575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868575 -389.38487 -389.38487 91.197173 5.2517942 28.759341 239.58038 -389.38487 0 868600 -389.38512 -389.38512 -1.9609268 -1.5812088 -6.1419841 1.8404126 -389.38512 0 868700 -389.3852 -389.3852 -0.5421216 -0.22407645 -0.24490888 -1.1573795 -389.3852 0 868800 -389.3852 -389.3852 0.0020172775 -0.027717012 0.029070566 0.0046982789 -389.3852 0 868900 -389.3852 -389.3852 -0.0017982291 -0.0079087657 -0.011436456 0.013950534 -389.3852 0 869000 -389.3852 -389.3852 8.1460764e-08 1.4562628e-06 4.4807989e-07 -1.6599604e-06 -389.3852 0 869100 -389.3852 -389.3852 -9.5070981e-10 -1.0746269e-09 -1.852846e-09 7.5343536e-11 -389.3852 0 869140 -389.3852 -389.3852 3.3349445e-09 5.6169598e-09 1.8432746e-09 2.5445992e-09 -389.3852 0 Loop time of 0.594535 on 1 procs for 565 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384874295 -389.385203232 -389.385203232 Force two-norm initial, final = 0.292203 8.56681e-12 Force max component initial, final = 0.288795 6.77219e-12 Final line search alpha, max atom move = 1 6.77219e-12 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4971 | 0.4971 | 0.4971 | 0.0 | 83.61 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 4.77 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 3.06 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05024 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 869140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869140 -389.38632 -389.38632 62.811392 -23.08214 25.724786 185.79153 -389.38632 0 869200 -389.3865 -389.3865 -4.4608432 -12.860129 0.012337632 -0.53473786 -389.3865 0 869300 -389.38651 -389.38651 -1.3448518 -1.8974669 -1.366208 -0.77088047 -389.38651 0 869400 -389.38651 -389.38651 -0.85750555 -1.4303004 -1.0721974 -0.07001892 -389.38651 0 869500 -389.38651 -389.38651 -0.12998212 -1.8074919 0.44082935 0.97671625 -389.38651 0 869600 -389.38651 -389.38651 0.074963247 0.085631806 0.056887558 0.082370376 -389.38651 0 869700 -389.38651 -389.38651 0.00018241715 0.0035220326 0.0077285276 -0.010703309 -389.38651 0 869800 -389.38651 -389.38651 -0.00017984062 -0.00033226807 -0.00032629131 0.00011903751 -389.38651 0 869900 -389.38651 -389.38651 2.0415013e-06 2.0527661e-06 2.0537827e-06 2.0179552e-06 -389.38651 0 870000 -389.38651 -389.38651 2.9978323e-08 5.373962e-08 5.7044481e-08 -2.0849133e-08 -389.38651 0 870041 -389.38651 -389.38651 -1.0931003e-11 -1.1129282e-08 4.7730111e-10 1.0619187e-08 -389.38651 0 Loop time of 0.928057 on 1 procs for 901 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386322839 -389.38651344 -389.38651344 Force two-norm initial, final = 0.229465 2.07011e-11 Force max component initial, final = 0.22399 1.342e-11 Final line search alpha, max atom move = 1 1.342e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7872 | 0.7872 | 0.7872 | 0.0 | 84.82 Neigh | 0.030712 | 0.030712 | 0.030712 | 0.0 | 3.31 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 2.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.10 Other | | 0.08208 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 870041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870041 -389.39464 -389.39464 34.824871 -48.997453 22.782161 130.6899 -389.39464 0 870100 -389.39476 -389.39476 -13.898125 -18.328656 -3.6526289 -19.713091 -389.39476 0 870200 -389.39477 -389.39477 1.3143092 0.37648833 1.0348062 2.5316332 -389.39477 0 870300 -389.39477 -389.39477 0.30771109 0.35090128 -0.27220765 0.84443964 -389.39477 0 870400 -389.39477 -389.39477 0.44899035 0.38703805 0.69875764 0.26117537 -389.39477 0 870500 -389.39477 -389.39477 0.014667782 0.021783244 -0.014006093 0.036226195 -389.39477 0 870600 -389.39477 -389.39477 0.0043327384 0.0063253623 -0.0013274391 0.008000292 -389.39477 0 870700 -389.39477 -389.39477 0.0055620429 0.0018839975 0.023943826 -0.0091416945 -389.39477 0 870722 -389.39477 -389.39477 0.014365737 0.01718672 0.0055792803 0.020331211 -389.39477 0 Loop time of 0.658421 on 1 procs for 681 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394635267 -389.394765638 -389.394765638 Force two-norm initial, final = 0.173786 3.41398e-05 Force max component initial, final = 0.157576 2.45111e-05 Final line search alpha, max atom move = 1 2.45111e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56905 | 0.56905 | 0.56905 | 0.0 | 86.43 Neigh | 0.012338 | 0.012338 | 0.012338 | 0.0 | 1.87 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 2.85 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05745 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 870722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870722 -389.40787 -389.40787 9.8738155 -69.485471 19.795733 79.311185 -389.40787 0 870800 -389.40799 -389.40799 0.60723446 -0.022893979 1.1172538 0.72734353 -389.40799 0 870900 -389.40799 -389.40799 0.0070846706 0.0089315809 0.0069309412 0.0053914897 -389.40799 0 871000 -389.40799 -389.40799 0.0015735721 0.0048511424 -0.0070575134 0.0069270874 -389.40799 0 871100 -389.40799 -389.40799 2.0839526e-06 7.334579e-05 -9.4489123e-05 2.7395192e-05 -389.40799 0 871200 -389.40799 -389.40799 -1.4840893e-06 -1.6989661e-06 -1.0552951e-06 -1.6980068e-06 -389.40799 0 871208 -389.40799 -389.40799 -9.8670488e-08 -1.4812617e-07 -8.7861573e-08 -6.0023725e-08 -389.40799 0 Loop time of 0.482758 on 1 procs for 486 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407865767 -389.407985964 -389.407985964 Force two-norm initial, final = 0.135164 2.23771e-10 Force max component initial, final = 0.0956326 1.78635e-10 Final line search alpha, max atom move = 1 1.78635e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41925 | 0.41925 | 0.41925 | 0.0 | 86.84 Neigh | 0.0076354 | 0.0076354 | 0.0076354 | 0.0 | 1.58 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.81 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.04174 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 871208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871208 -389.42342 -389.42342 -8.409598 -80.530185 19.273091 36.028301 -389.42342 0 871300 -389.42354 -389.42354 0.91773415 0.81557178 1.6544335 0.28319719 -389.42354 0 871400 -389.42354 -389.42354 0.12459819 0.086447223 0.22905453 0.058292821 -389.42354 0 871500 -389.42354 -389.42354 0.11701196 0.069120779 0.23427094 0.047644158 -389.42354 0 871600 -389.42354 -389.42354 -0.002913266 0.085391708 -0.046699661 -0.047431845 -389.42354 0 871700 -389.42354 -389.42354 -3.8473232e-07 -2.0755184e-05 2.6473659e-06 1.6953621e-05 -389.42354 0 871800 -389.42354 -389.42354 -3.0893611e-08 -1.8933117e-08 1.7013223e-07 -2.4387994e-07 -389.42354 0 871810 -389.42354 -389.42354 -6.8352303e-08 -6.6063156e-06 3.0897906e-06 3.3114681e-06 -389.42354 0 Loop time of 0.578265 on 1 procs for 602 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42342057 -389.423537849 -389.423537849 Force two-norm initial, final = 0.116061 9.67434e-09 Force max component initial, final = 0.0971038 7.96686e-09 Final line search alpha, max atom move = 1 7.96686e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50699 | 0.50699 | 0.50699 | 0.0 | 87.67 Neigh | 0.0040038 | 0.0040038 | 0.0040038 | 0.0 | 0.69 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 2.79 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.05049 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 871810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871810 -389.438 -389.438 -17.587449 -80.447842 22.736598 4.9488984 -389.438 0 871900 -389.43809 -389.43809 -0.0076671244 0.0015145292 0.0036890375 -0.02820494 -389.43809 0 872000 -389.43809 -389.43809 -0.0178594 -0.032500432 -0.029227939 0.0081501713 -389.43809 0 872100 -389.43809 -389.43809 0.00080316738 -0.00087020337 0.00023027519 0.0030494303 -389.43809 0 872149 -389.43809 -389.43809 0.0001321582 0.0013154922 0.001193865 -0.0021128826 -389.43809 0 Loop time of 0.326918 on 1 procs for 339 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 = -389.43799674 -389.438088249 -389.438088249 Force two-norm initial, final = 0.1068 3.52814e-06 Force max component initial, final = 0.097003 2.54755e-06 Final line search alpha, max atom move = 1 2.54755e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28283 | 0.28283 | 0.28283 | 0.0 | 86.52 Neigh | 0.0062404 | 0.0062404 | 0.0062404 | 0.0 | 1.91 Comm | 0.0093567 | 0.0093567 | 0.0093567 | 0.0 | 2.86 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.10 Other | | 0.0281 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 872149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872149 -389.4478 -389.4478 -15.287154 -67.861309 30.161196 -8.16135 -389.4478 0 872200 -389.44784 -389.44784 -0.11554182 -0.094078156 -0.07927436 -0.17327293 -389.44784 0 872300 -389.44784 -389.44784 0.00024742125 0.0010547978 0.0006709698 -0.00098350386 -389.44784 0 872400 -389.44784 -389.44784 -0.0001207334 -0.00025248516 -7.2314794e-06 -0.00010248357 -389.44784 0 872500 -389.44784 -389.44784 -2.6830342e-07 -3.4576389e-07 -2.9809965e-07 -1.6104673e-07 -389.44784 0 872600 -389.44784 -389.44784 -1.0682785e-08 -1.0420837e-08 -9.8757312e-09 -1.1751787e-08 -389.44784 0 Loop time of 0.458036 on 1 procs for 451 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4477994 -389.447840945 -389.447840945 Force two-norm initial, final = 0.0927752 2.42123e-11 Force max component initial, final = 0.0818239 1.41693e-11 Final line search alpha, max atom move = 1 1.41693e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3984 | 0.3984 | 0.3984 | 0.0 | 86.98 Neigh | 0.0053501 | 0.0053501 | 0.0053501 | 0.0 | 1.17 Comm | 0.012931 | 0.012931 | 0.012931 | 0.0 | 2.82 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.10 Other | | 0.04082 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 872600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872600 -389.44893 -389.44893 -1.9641266 -45.787757 41.732822 -1.8374446 -389.44893 0 872700 -389.44893 -389.44893 -0.0018858512 0.0037849703 -0.0093592236 -8.3300338e-05 -389.44893 0 872800 -389.44893 -389.44893 -0.001453595 2.4459409e-05 -0.0014864839 -0.0028987605 -389.44893 0 872900 -389.44893 -389.44893 -2.2598106e-07 -3.587641e-07 -2.2580269e-07 -9.3376389e-08 -389.44893 0 873000 -389.44893 -389.44893 -7.0258343e-08 -5.5604265e-07 -1.506729e-07 4.9594052e-07 -389.44893 0 873072 -389.44893 -389.44893 -5.8772449e-10 3.4705595e-09 -5.8712317e-09 6.3749866e-10 -389.44893 0 Loop time of 0.453417 on 1 procs for 472 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448927543 -389.448931798 -389.448931798 Force two-norm initial, final = 0.0747706 1.03297e-11 Force max component initial, final = 0.0552073 7.07855e-12 Final line search alpha, max atom move = 1 7.07855e-12 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39953 | 0.39953 | 0.39953 | 0.0 | 88.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012722 | 0.012722 | 0.012722 | 0.0 | 2.81 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.04065 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 873072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873072 -389.43784 -389.43784 20.664254 -19.352306 57.554784 23.790286 -389.43784 0 873100 -389.43789 -389.43789 0.68003196 0.02845293 0.65557628 1.3560667 -389.43789 0 873200 -389.43789 -389.43789 0.21245579 0.28340487 0.099945667 0.25401684 -389.43789 0 873300 -389.43789 -389.43789 0.026393177 0.030651283 0.027924035 0.020604213 -389.43789 0 873400 -389.43789 -389.43789 0.013345161 0.0025384023 0.014447621 0.023049461 -389.43789 0 873500 -389.43789 -389.43789 3.2206214e-07 1.7117004e-06 1.2298156e-06 -1.9753296e-06 -389.43789 0 873600 -389.43789 -389.43789 2.0360824e-08 7.7322659e-08 -1.0502259e-07 8.8782407e-08 -389.43789 0 873695 -389.43789 -389.43789 -5.7914935e-10 9.4364158e-12 -2.1947328e-11 -1.7249371e-09 -389.43789 0 Loop time of 0.596438 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 = -389.437837408 -389.437887979 -389.437887979 Force two-norm initial, final = 0.0821839 2.95146e-12 Force max component initial, final = 0.0693949 2.07983e-12 Final line search alpha, max atom move = 1 2.07983e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52364 | 0.52364 | 0.52364 | 0.0 | 87.80 Neigh | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.31 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 2.83 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.05337 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 873695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873695 -389.41188 -389.41188 50.121696 5.1618081 77.338996 67.864282 -389.41188 0 873700 -389.41209 -389.41209 -27.544894 -59.616394 4.7876511 -27.805941 -389.41209 0 873800 -389.41215 -389.41215 -0.14089034 0.11705209 -0.39652372 -0.14319938 -389.41215 0 873900 -389.41216 -389.41216 -0.33643552 -0.09625572 -0.88012997 -0.032920878 -389.41216 0 874000 -389.41216 -389.41216 -0.17220567 -0.38261394 -0.22823105 0.094227976 -389.41216 0 874100 -389.41216 -389.41216 6.4979357e-05 0.0017424237 0.0021925312 -0.0037400168 -389.41216 0 874200 -389.41216 -389.41216 0.00020021344 0.0005271179 0.00055925046 -0.00048572805 -389.41216 0 874280 -389.41216 -389.41216 0.00019213235 0.00026856075 0.00019343423 0.00011440208 -389.41216 0 Loop time of 0.624004 on 1 procs for 585 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411877106 -389.412155234 -389.412155234 Force two-norm initial, final = 0.13618 4.36501e-07 Force max component initial, final = 0.0932523 3.23869e-07 Final line search alpha, max atom move = 1 3.23869e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54198 | 0.54198 | 0.54198 | 0.0 | 86.86 Neigh | 0.0066292 | 0.0066292 | 0.0066292 | 0.0 | 1.06 Comm | 0.018195 | 0.018195 | 0.018195 | 0.0 | 2.92 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.11 Other | | 0.05639 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 874280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874280 -389.36983 -389.36983 83.314379 20.843522 100.19609 128.90352 -389.36983 0 874300 -389.37059 -389.37059 -25.554068 -23.11399 -33.036453 -20.51176 -389.37059 0 874400 -389.37063 -389.37063 1.3183988 2.432373 3.1278385 -1.605015 -389.37063 0 874500 -389.37063 -389.37063 0.10727127 0.23338759 0.24597413 -0.15754792 -389.37063 0 874600 -389.37063 -389.37063 0.31341248 0.18022137 0.069053055 0.690963 -389.37063 0 874700 -389.37063 -389.37063 -0.0099044553 0.025678874 0.010747401 -0.066139641 -389.37063 0 874800 -389.37063 -389.37063 -0.0029406416 -0.0031071405 -0.0035423055 -0.0021724788 -389.37063 0 874900 -389.37063 -389.37063 -0.00014684371 -0.00026259179 -0.00036015103 0.0001822117 -389.37063 0 875000 -389.37063 -389.37063 -2.9653372e-06 -2.879742e-06 -3.0605136e-06 -2.955756e-06 -389.37063 0 875100 -389.37063 -389.37063 5.4700619e-09 1.2886129e-07 -1.7008404e-08 -9.5442698e-08 -389.37063 0 875145 -389.37063 -389.37063 -4.8685448e-10 -1.8370945e-09 5.9020704e-10 -2.1367598e-10 -389.37063 0 Loop time of 0.858213 on 1 procs for 865 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369826089 -389.370630093 -389.370630093 Force two-norm initial, final = 0.218651 4.26116e-12 Force max component initial, final = 0.15544 2.21585e-12 Final line search alpha, max atom move = 1 2.21585e-12 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7289 | 0.7289 | 0.7289 | 0.0 | 84.93 Neigh | 0.028198 | 0.028198 | 0.028198 | 0.0 | 3.29 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 3.05 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.09 Other | | 0.07399 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 875145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875145 -389.31238 -389.31238 122.43995 33.95372 124.99522 208.37092 -389.31238 0 875200 -389.31412 -389.31412 -0.74026287 -1.6176577 0.54368707 -1.146818 -389.31412 0 875300 -389.31415 -389.31415 1.6610266 1.1742142 1.4523621 2.3565035 -389.31415 0 875400 -389.31416 -389.31416 -0.0063312435 -0.095676573 0.093832162 -0.01714932 -389.31416 0 875500 -389.31416 -389.31416 0.00094607313 0.00044627174 0.0004745268 0.0019174208 -389.31416 0 875600 -389.31416 -389.31416 2.0472622e-06 -5.6300072e-05 2.0989952e-05 4.1451906e-05 -389.31416 0 875700 -389.31416 -389.31416 -1.7351093e-07 -2.4408466e-07 -3.5832729e-07 8.1879164e-08 -389.31416 0 875800 -389.31416 -389.31416 2.0855858e-07 9.3111949e-08 4.1828483e-07 1.1427895e-07 -389.31416 0 875865 -389.31416 -389.31416 1.4355434e-08 6.9550415e-09 1.9788289e-08 1.6322972e-08 -389.31416 0 Loop time of 0.705169 on 1 procs for 720 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312379888 -389.314156319 -389.314156319 Force two-norm initial, final = 0.323335 3.28018e-11 Force max component initial, final = 0.251306 2.38676e-11 Final line search alpha, max atom move = 1 2.38676e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60551 | 0.60551 | 0.60551 | 0.0 | 85.87 Neigh | 0.016631 | 0.016631 | 0.016631 | 0.0 | 2.36 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 2.92 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.09 Other | | 0.06163 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 875865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875865 -389.24278 -389.24278 174.31607 66.450172 150.49659 306.00145 -389.24278 0 875900 -389.24596 -389.24596 -38.816617 -31.562756 -45.605948 -39.281146 -389.24596 0 876000 -389.24616 -389.24616 -14.790425 -24.786587 -6.4485276 -13.136161 -389.24616 0 876100 -389.24616 -389.24616 -0.32488395 -0.32050306 -0.3513176 -0.30283118 -389.24616 0 876200 -389.24616 -389.24616 -0.014129517 -0.044884815 -0.029787909 0.032284172 -389.24616 0 876300 -389.24616 -389.24616 -0.0023439885 -0.0019429073 -0.0023557982 -0.0027332601 -389.24616 0 876400 -389.24616 -389.24616 -0.00010846695 -0.00012609235 -9.6282905e-05 -0.0001030256 -389.24616 0 876496 -389.24616 -389.24616 -1.722463e-07 -4.809373e-08 -2.1996494e-07 -2.4868024e-07 -389.24616 0 Loop time of 0.628619 on 1 procs for 631 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 = -389.242781667 -389.246158086 -389.246158086 Force two-norm initial, final = 0.452335 6.85187e-10 Force max component initial, final = 0.369143 2.99995e-10 Final line search alpha, max atom move = 1 2.99995e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53451 | 0.53451 | 0.53451 | 0.0 | 85.03 Neigh | 0.021866 | 0.021866 | 0.021866 | 0.0 | 3.48 Comm | 0.018492 | 0.018492 | 0.018492 | 0.0 | 2.94 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.10 Other | | 0.05303 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 876496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876496 -389.16734 -389.16734 235.06867 117.92772 173.82275 413.45554 -389.16734 0 876500 -389.16956 -389.16956 -135.17477 -527.28994 -467.50619 589.27181 -389.16956 0 876600 -389.17297 -389.17297 -5.0458618 4.4287509 1.5682357 -21.134572 -389.17297 0 876700 -389.17302 -389.17302 -2.1368907 -2.9377632 -3.0820984 -0.39081051 -389.17302 0 876800 -389.17302 -389.17302 -1.3502662 -1.7996347 -0.93799366 -1.3131701 -389.17302 0 876900 -389.17302 -389.17302 0.047107001 -0.0071686978 0.11133512 0.037154584 -389.17302 0 877000 -389.17302 -389.17302 0.083420895 0.11931154 0.0674395 0.063511649 -389.17302 0 877100 -389.17302 -389.17302 4.453029e-06 -1.3567243e-05 3.8805107e-05 -1.1878777e-05 -389.17302 0 877193 -389.17302 -389.17302 -1.5292963e-07 -5.1286171e-06 9.9551076e-06 -5.2852794e-06 -389.17302 0 Loop time of 0.737117 on 1 procs for 697 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167343026 -389.173020175 -389.173020175 Force two-norm initial, final = 0.596843 1.50605e-08 Force max component initial, final = 0.498955 1.20177e-08 Final line search alpha, max atom move = 1 1.20177e-08 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59884 | 0.59884 | 0.59884 | 0.0 | 81.24 Neigh | 0.053951 | 0.053951 | 0.053951 | 0.0 | 7.32 Comm | 0.022794 | 0.022794 | 0.022794 | 0.0 | 3.09 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.09 Other | | 0.06074 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 117 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 : 877193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877193 -389.09518 -389.09518 297.53084 183.32076 190.89422 518.37753 -389.09518 0 877200 -389.10036 -389.10036 -46.266035 7.0855574 -4.2928399 -141.59082 -389.10036 0 877300 -389.10358 -389.10358 1.2952147 -9.5722543 4.7507292 8.7071693 -389.10358 0 877400 -389.10365 -389.10365 -1.098573 -0.14592801 -2.6579589 -0.49183213 -389.10365 0 877500 -389.10365 -389.10365 -0.42413825 -0.49054726 -0.28212393 -0.49974356 -389.10365 0 877600 -389.10365 -389.10365 -0.60536442 -1.0022364 -0.095777643 -0.71807922 -389.10365 0 877700 -389.10365 -389.10365 0.0078598311 -0.10898533 0.25820755 -0.12564272 -389.10365 0 877800 -389.10365 -389.10365 0.10359625 0.12540161 0.19685044 -0.011463287 -389.10365 0 877900 -389.10365 -389.10365 0.0020190982 0.10106287 -0.030034676 -0.064970898 -389.10365 0 878000 -389.10365 -389.10365 0.00096975351 0.0024862407 -3.1183963e-05 0.00045420376 -389.10365 0 878094 -389.10365 -389.10365 4.5235652e-06 8.8526405e-06 -1.4295199e-06 6.147575e-06 -389.10365 0 Loop time of 0.901874 on 1 procs for 901 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 = -389.095184453 -389.103652367 -389.103652367 Force two-norm initial, final = 0.741601 1.32691e-08 Force max component initial, final = 0.625907 1.06984e-08 Final line search alpha, max atom move = 1 1.06984e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75837 | 0.75837 | 0.75837 | 0.0 | 84.09 Neigh | 0.039633 | 0.039633 | 0.039633 | 0.0 | 4.39 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 2.97 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.09 Other | | 0.07613 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 87 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 : 878094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878094 -389.03671 -389.03671 351.87562 254.38284 197.05191 604.19212 -389.03671 0 878100 -389.04303 -389.04303 67.323256 63.10478 36.498548 102.36644 -389.04303 0 878200 -389.0476 -389.0476 18.432558 19.96405 18.275321 17.058303 -389.0476 0 878300 -389.0477 -389.0477 -0.20717224 -0.27334619 -0.3561151 0.0079445628 -389.0477 0 878400 -389.04771 -389.04771 -0.054243691 -0.0024946978 -0.12598553 -0.034250843 -389.04771 0 878468 -389.04771 -389.04771 0.040253326 0.046578915 -0.016442659 0.090623722 -389.04771 0 Loop time of 0.428158 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 = -389.036705974 -389.047705616 -389.047705616 Force two-norm initial, final = 0.864815 0.000141254 Force max component initial, final = 0.730044 0.000109503 Final line search alpha, max atom move = 1 0.000109503 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32031 | 0.32031 | 0.32031 | 0.0 | 74.81 Neigh | 0.060413 | 0.060413 | 0.060413 | 0.0 | 14.11 Comm | 0.014603 | 0.014603 | 0.014603 | 0.0 | 3.41 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.08 Other | | 0.0324 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 127 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878468 -389.00029 -389.00029 385.86444 317.48561 188.60987 651.49783 -389.00029 0 878500 -389.01049 -389.01049 -24.144464 23.020123 -16.588302 -78.865214 -389.01049 0 878600 -389.01215 -389.01215 -3.3609635 6.5634934 -13.926148 -2.7202359 -389.01215 0 878700 -389.0123 -389.0123 -1.3934172 -3.6570567 2.6398161 -3.1630109 -389.0123 0 878800 -389.0123 -389.0123 0.65575846 0.72771638 0.5795702 0.65998881 -389.0123 0 878818 -389.0123 -389.0123 0.0062640318 0.011884604 -0.013167762 0.020075253 -389.0123 0 Loop time of 0.399625 on 1 procs for 350 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 = -389.000290437 -389.012302594 -389.012302594 Force two-norm initial, final = 0.939388 5.67935e-05 Force max component initial, final = 0.787894 2.42789e-05 Final line search alpha, max atom move = 1 2.42789e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3078 | 0.3078 | 0.3078 | 0.0 | 77.02 Neigh | 0.046481 | 0.046481 | 0.046481 | 0.0 | 11.63 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 3.32 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.09 Other | | 0.03165 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 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 : 878818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878818 -389.01231 -389.01231 -0.25571184 -0.066427989 -0.26259295 -0.43811458 -389.01231 0 878900 -389.01231 -389.01231 0.0047635164 0.020152949 -0.0043456467 -0.001516753 -389.01231 0 879000 -389.01231 -389.01231 -6.5987197e-06 8.3884083e-06 2.7533073e-05 -5.5717641e-05 -389.01231 0 879100 -389.01231 -389.01231 -1.2120829e-07 -6.1912087e-07 1.2063387e-06 -9.5084269e-07 -389.01231 0 879200 -389.01231 -389.01231 -3.414606e-09 -2.2111121e-09 -1.0294053e-09 -7.0033006e-09 -389.01231 0 879300 -389.01231 -389.01231 7.9510471e-09 -2.0971787e-08 1.8407698e-08 2.641723e-08 -389.01231 0 879323 -389.01231 -389.01231 -1.0027664e-09 1.3927153e-09 -1.8395649e-09 -2.5614497e-09 -389.01231 0 Loop time of 0.488687 on 1 procs for 505 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012312469 -389.012312479 -389.012312479 Force two-norm initial, final = 0.000637511 7.95635e-12 Force max component initial, final = 0.000530344 3.10067e-12 Final line search alpha, max atom move = 1 3.10067e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43162 | 0.43162 | 0.43162 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 2.75 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.10 Other | | 0.04303 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 879323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879323 -388.98821 -388.98821 388.98607 356.03766 165.63838 645.28218 -388.98821 0 879400 -388.99864 -388.99864 -38.255926 -12.878987 -67.007581 -34.881209 -388.99864 0 879500 -388.99889 -388.99889 -0.99087365 -12.086154 10.605829 -1.4922959 -388.99889 0 879600 -388.99889 -388.99889 0.44548873 1.2810759 -0.30470799 0.36009829 -388.99889 0 879700 -388.99889 -388.99889 -0.15389814 -0.79961331 -0.10795091 0.44586981 -388.99889 0 879800 -388.99889 -388.99889 -0.32072268 -0.24809488 0.047797759 -0.76187091 -388.99889 0 879900 -388.99889 -388.99889 -0.084354721 -0.24763438 0.056065216 -0.061495002 -388.99889 0 880000 -388.99889 -388.99889 -0.010790805 -0.014412794 -0.0082701564 -0.0096894648 -388.99889 0 880100 -388.99889 -388.99889 -0.00032727391 -0.00033083436 -0.00031114189 -0.00033984548 -388.99889 0 880200 -388.99889 -388.99889 -2.7340877e-07 7.5703625e-07 1.5855015e-06 -3.1627641e-06 -388.99889 0 880300 -388.99889 -388.99889 -5.1832741e-07 -2.1303812e-07 -8.293856e-07 -5.125585e-07 -388.99889 0 880400 -388.99889 -388.99889 2.6929852e-09 3.4451972e-09 1.1490517e-08 -6.8567588e-09 -388.99889 0 880430 -388.99889 -388.99889 -1.5324105e-09 -2.9842388e-09 1.1067824e-09 -2.7197752e-09 -388.99889 0 Loop time of 1.10486 on 1 procs for 1107 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988205991 -388.998892853 -388.998892853 Force two-norm initial, final = 0.942115 1.19573e-11 Force max component initial, final = 0.781122 3.61516e-12 Final line search alpha, max atom move = 1 3.61516e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93818 | 0.93818 | 0.93818 | 0.0 | 84.91 Neigh | 0.040164 | 0.040164 | 0.040164 | 0.0 | 3.64 Comm | 0.032605 | 0.032605 | 0.032605 | 0.0 | 2.95 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.09 Other | | 0.09265 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 880430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880430 -388.99539 -388.99539 360.10785 359.95911 133.16028 587.20417 -388.99539 0 880500 -389.00296 -389.00296 -26.488509 -59.541071 10.862324 -30.786782 -389.00296 0 880600 -389.00316 -389.00316 6.8294098 5.5249453 7.2405242 7.7227598 -389.00316 0 880700 -389.00316 -389.00316 0.29363644 -0.377664 1.4942076 -0.23563425 -389.00316 0 880800 -389.00316 -389.00316 -0.23163444 -0.59127251 -0.87790188 0.77427109 -389.00316 0 880900 -389.00316 -389.00316 -0.12128805 -0.20837858 0.0034596452 -0.15894522 -389.00316 0 881000 -389.00316 -389.00316 -0.12937188 0.18838995 -0.28550434 -0.29100126 -389.00316 0 881100 -389.00316 -389.00316 -0.076543749 -0.11122212 -0.072342591 -0.046066536 -389.00316 0 881200 -389.00316 -389.00316 -0.0076649206 -0.057588527 0.031855799 0.0027379666 -389.00316 0 881300 -389.00316 -389.00316 9.7933179e-06 -0.00056870651 -2.6172097e-06 0.00060070367 -389.00316 0 881400 -389.00316 -389.00316 -3.426168e-07 5.3955113e-07 2.233255e-06 -3.8006565e-06 -389.00316 0 881500 -389.00316 -389.00316 -1.1680969e-07 -1.3485991e-07 -1.0195814e-07 -1.1361104e-07 -389.00316 0 881600 -389.00316 -389.00316 -6.8984894e-09 -4.2866379e-09 -8.3531252e-09 -8.0557053e-09 -389.00316 0 881675 -389.00316 -389.00316 3.2138824e-10 3.1888865e-10 -2.478688e-10 8.9314487e-10 -389.00316 0 Loop time of 1.26858 on 1 procs for 1245 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995386218 -389.003164947 -389.003164947 Force two-norm initial, final = 0.87109 1.65391e-12 Force max component initial, final = 0.711464 1.08217e-12 Final line search alpha, max atom move = 1 1.08217e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 85.34 Neigh | 0.038155 | 0.038155 | 0.038155 | 0.0 | 3.01 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 2.88 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.10 Other | | 0.1098 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 881675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881675 -389.01329 -389.01329 307.14905 330.24497 97.850128 493.35205 -389.01329 0 881700 -389.01726 -389.01726 80.174688 155.56877 132.43906 -47.483757 -389.01726 0 881800 -389.01807 -389.01807 -0.86697185 -3.3056173 -3.0424714 3.7471731 -389.01807 0 881900 -389.01807 -389.01807 1.3945986 1.3186113 1.1566157 1.708569 -389.01807 0 882000 -389.01807 -389.01807 0.68852722 1.2497004 0.46218109 0.35370019 -389.01807 0 882028 -389.01807 -389.01807 0.016907642 0.032170035 -0.016349483 0.034902375 -389.01807 0 Loop time of 0.406855 on 1 procs for 353 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013291759 -389.018074772 -389.018074772 Force two-norm initial, final = 0.744771 6.52956e-05 Force max component initial, final = 0.598208 4.23215e-05 Final line search alpha, max atom move = 1 4.23215e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31695 | 0.31695 | 0.31695 | 0.0 | 77.90 Neigh | 0.043422 | 0.043422 | 0.043422 | 0.0 | 10.67 Comm | 0.013934 | 0.013934 | 0.013934 | 0.0 | 3.42 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.10 Other | | 0.03206 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 91 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 : 882028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882028 -389.03421 -389.03421 240.02134 275.01549 64.116681 380.93186 -389.03421 0 882100 -389.03666 -389.03666 -2.3742194 -7.4383628 1.6499972 -1.3342925 -389.03666 0 882200 -389.03674 -389.03674 -0.19011282 -1.0186502 1.0107317 -0.56241997 -389.03674 0 882300 -389.03674 -389.03674 0.027722857 0.047115417 0.048929039 -0.012875885 -389.03674 0 882400 -389.03674 -389.03674 1.8722042e-05 2.1496865e-06 5.7465897e-05 -3.4494579e-06 -389.03674 0 882500 -389.03674 -389.03674 -4.2925422e-08 -6.3261268e-07 4.5306848e-07 5.0767931e-08 -389.03674 0 882600 -389.03674 -389.03674 -7.3595774e-10 -2.6673648e-09 -9.0734776e-10 1.3668393e-09 -389.03674 0 882700 -389.03674 -389.03674 -1.1719547e-08 -2.4677836e-09 -1.4711946e-08 -1.7978913e-08 -389.03674 0 882739 -389.03674 -389.03674 8.5391968e-10 1.3565221e-09 7.7906563e-10 4.2617133e-10 -389.03674 0 Loop time of 0.718992 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034213048 -389.036736649 -389.036736649 Force two-norm initial, final = 0.585689 2.47416e-12 Force max component initial, final = 0.462165 1.64615e-12 Final line search alpha, max atom move = 1 1.64615e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60938 | 0.60938 | 0.60938 | 0.0 | 84.75 Neigh | 0.025234 | 0.025234 | 0.025234 | 0.0 | 3.51 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 2.97 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.22 Other | | 0.06131 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 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 : 882739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882739 -389.05256 -389.05256 166.49885 204.49803 34.177712 260.82081 -389.05256 0 882800 -389.05361 -389.05361 -6.0531396 -4.9749305 -7.159521 -6.0249674 -389.05361 0 882900 -389.05365 -389.05365 -0.5594019 -0.0090492339 -0.35718746 -1.311969 -389.05365 0 883000 -389.05365 -389.05365 -0.26968849 0.024120437 -0.37942315 -0.45376275 -389.05365 0 883100 -389.05365 -389.05365 0.0074354347 -0.001643933 -0.012797072 0.036747309 -389.05365 0 883200 -389.05365 -389.05365 0.013966345 0.018568925 0.016377857 0.0069522524 -389.05365 0 883300 -389.05365 -389.05365 4.0852911e-06 4.7814132e-06 1.15603e-07 7.3588572e-06 -389.05365 0 883380 -389.05365 -389.05365 -3.2560168e-06 -2.5744981e-06 -4.7032191e-06 -2.4903331e-06 -389.05365 0 Loop time of 0.647345 on 1 procs for 641 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052558904 -389.053652653 -389.053652653 Force two-norm initial, final = 0.411007 7.27701e-09 Force max component initial, final = 0.316572 5.71085e-09 Final line search alpha, max atom move = 1 5.71085e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54944 | 0.54944 | 0.54944 | 0.0 | 84.88 Neigh | 0.022698 | 0.022698 | 0.022698 | 0.0 | 3.51 Comm | 0.01895 | 0.01895 | 0.01895 | 0.0 | 2.93 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.05552 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 883380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883380 -389.06464 -389.06464 94.824689 129.425 8.3894799 146.65959 -389.06464 0 883400 -389.06493 -389.06493 -10.517864 -12.017014 -10.018324 -9.5182533 -389.06493 0 883500 -389.06497 -389.06497 -0.58152666 0.11339583 0.34033428 -2.1983101 -389.06497 0 883600 -389.06497 -389.06497 -0.012622249 -0.07415281 0.339007 -0.30272094 -389.06497 0 883675 -389.06497 -389.06497 -0.0012069828 -0.00096111749 -0.0012977763 -0.0013620547 -389.06497 0 Loop time of 0.333518 on 1 procs for 295 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06463512 -389.064970104 -389.064970104 Force two-norm initial, final = 0.241191 3.08687e-06 Force max component initial, final = 0.178056 1.65366e-06 Final line search alpha, max atom move = 1 1.65366e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28066 | 0.28066 | 0.28066 | 0.0 | 84.15 Neigh | 0.012762 | 0.012762 | 0.012762 | 0.0 | 3.83 Comm | 0.010084 | 0.010084 | 0.010084 | 0.0 | 3.02 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.10 Other | | 0.02962 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 883675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883675 -389.06844 -389.06844 27.01936 54.114721 -14.472704 41.416062 -389.06844 0 883700 -389.06846 -389.06846 -2.9718764 -2.5696167 -3.5139182 -2.8320943 -389.06846 0 883800 -389.06847 -389.06847 0.068538118 0.037432849 0.096624639 0.071556866 -389.06847 0 883900 -389.06847 -389.06847 0.078072372 0.059990446 0.10201012 0.072216548 -389.06847 0 884000 -389.06847 -389.06847 0.0051952193 0.010264898 0.00079732542 0.0045234342 -389.06847 0 884100 -389.06847 -389.06847 1.8850462e-07 -6.4620759e-06 2.5509301e-05 -1.8481711e-05 -389.06847 0 884200 -389.06847 -389.06847 -3.6690386e-08 -2.7671768e-08 -2.9256513e-08 -5.3142878e-08 -389.06847 0 884203 -389.06847 -389.06847 2.0188736e-08 1.8805643e-08 6.0032857e-08 -1.8272292e-08 -389.06847 0 Loop time of 0.514493 on 1 procs for 528 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068437357 -389.068465507 -389.068465507 Force two-norm initial, final = 0.0853698 9.95385e-11 Force max component initial, final = 0.065709 7.2902e-11 Final line search alpha, max atom move = 1 7.2902e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45087 | 0.45087 | 0.45087 | 0.0 | 87.63 Neigh | 0.0038459 | 0.0038459 | 0.0038459 | 0.0 | 0.75 Comm | 0.014329 | 0.014329 | 0.014329 | 0.0 | 2.79 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.10 Other | | 0.04483 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 884203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884203 -389.06332 -389.06332 -38.802602 -21.09365 -36.153128 -59.161027 -389.06332 0 884300 -389.06337 -389.06337 -0.76152382 -0.72906577 -0.82151732 -0.73398837 -389.06337 0 884400 -389.06337 -389.06337 -0.010792747 0.13355187 -0.11201953 -0.053910582 -389.06337 0 884500 -389.06337 -389.06337 -0.0033028119 0.012370642 -0.010917748 -0.011361329 -389.06337 0 884600 -389.06337 -389.06337 -0.000257437 0.0086095824 -0.0074434258 -0.0019384676 -389.06337 0 884700 -389.06337 -389.06337 -2.2192114e-07 -5.059316e-06 -6.7766266e-06 1.1170179e-05 -389.06337 0 884751 -389.06337 -389.06337 1.9521365e-08 2.2558575e-08 1.5836977e-08 2.0168543e-08 -389.06337 0 Loop time of 0.538704 on 1 procs for 548 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.063316167 -389.063369898 -389.063369898 Force two-norm initial, final = 0.0895216 5.06686e-11 Force max component initial, final = 0.0718394 2.73911e-11 Final line search alpha, max atom move = 1 2.73911e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47273 | 0.47273 | 0.47273 | 0.0 | 87.75 Neigh | 0.0032067 | 0.0032067 | 0.0032067 | 0.0 | 0.60 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 2.75 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.10 Other | | 0.04727 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 884751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884751 -389.04991 -389.04991 -104.64281 -96.07646 -58.378343 -159.47362 -389.04991 0 884800 -389.05031 -389.05031 -1.3812536 -1.4263713 -1.5684615 -1.1489278 -389.05031 0 884900 -389.05032 -389.05032 0.068930692 0.17478156 0.20680328 -0.17479276 -389.05032 0 885000 -389.05032 -389.05032 0.34895645 0.38216933 0.2785954 0.38610462 -389.05032 0 885100 -389.05032 -389.05032 -0.045855197 0.027141338 -0.094670247 -0.070036681 -389.05032 0 885200 -389.05032 -389.05032 0.0020535041 0.014754467 -0.022152098 0.013558143 -389.05032 0 885300 -389.05032 -389.05032 8.0924876e-06 -0.00017712928 0.00010028766 0.00010111908 -389.05032 0 885400 -389.05032 -389.05032 1.3085943e-06 1.2020657e-06 1.3830784e-06 1.3406389e-06 -389.05032 0 885500 -389.05032 -389.05032 -1.3280406e-08 -3.4282736e-09 -1.3635985e-08 -2.2776959e-08 -389.05032 0 885532 -389.05032 -389.05032 -4.4622469e-09 -1.2612402e-08 6.8943495e-09 -7.6686886e-09 -389.05032 0 Loop time of 0.772361 on 1 procs for 781 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049910338 -389.050318094 -389.050318094 Force two-norm initial, final = 0.241023 2.24994e-11 Force max component initial, final = 0.193638 1.53124e-11 Final line search alpha, max atom move = 1 1.53124e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67207 | 0.67207 | 0.67207 | 0.0 | 87.02 Neigh | 0.010506 | 0.010506 | 0.010506 | 0.0 | 1.36 Comm | 0.021773 | 0.021773 | 0.021773 | 0.0 | 2.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.10 Other | | 0.06708 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 885532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885532 -389.03025 -389.03025 -172.56885 -170.72721 -82.89945 -264.07989 -389.03025 0 885600 -389.03141 -389.03141 26.820863 39.138268 27.471398 13.852922 -389.03141 0 885700 -389.03145 -389.03145 0.65467452 -0.5112584 1.1636808 1.3116012 -389.03145 0 885800 -389.03145 -389.03145 0.55652134 1.1305218 -0.31120796 0.85025018 -389.03145 0 885900 -389.03145 -389.03145 -0.043591927 -0.8824599 -0.078151629 0.82983574 -389.03145 0 886000 -389.03145 -389.03145 0.00013453838 0.00034834592 0.00011348034 -5.8211119e-05 -389.03145 0 886100 -389.03145 -389.03145 2.5700186e-05 -3.8775248e-05 0.00020935445 -9.347864e-05 -389.03145 0 886200 -389.03145 -389.03145 -3.9183565e-07 -4.6603949e-07 -1.7079307e-07 -5.3867438e-07 -389.03145 0 886290 -389.03145 -389.03145 2.1695237e-09 3.4892015e-09 2.6518692e-09 3.6750029e-10 -389.03145 0 Loop time of 0.776922 on 1 procs for 758 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0302499 -389.031452866 -389.031452866 Force two-norm initial, final = 0.401595 7.06533e-12 Force max component initial, final = 0.3206 4.23507e-12 Final line search alpha, max atom move = 1 4.23507e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65421 | 0.65421 | 0.65421 | 0.0 | 84.21 Neigh | 0.033691 | 0.033691 | 0.033691 | 0.0 | 4.34 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 3.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.10 Other | | 0.06477 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19383 ave 19383 max 19383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19383 Ave neighs/atom = 167.095 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 : 886290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886290 -389.00803 -389.00803 -244.29268 -244.25343 -111.32016 -377.30444 -389.00803 0 886300 -389.00989 -389.00989 -121.74498 -186.57458 -70.443213 -108.21715 -389.00989 0 886400 -389.01071 -389.01071 -1.3311345 -1.8529949 2.363748 -4.5041564 -389.01071 0 886500 -389.01073 -389.01073 -3.2997857 -4.9180302 -4.6591858 -0.32214111 -389.01073 0 886600 -389.01074 -389.01074 -0.23430184 0.51358894 0.32625908 -1.5427535 -389.01074 0 886700 -389.01074 -389.01074 0.020865661 0.11071871 0.0018881791 -0.050009904 -389.01074 0 886800 -389.01074 -389.01074 0.13116281 0.15681572 0.093890964 0.14278174 -389.01074 0 886900 -389.01074 -389.01074 0.045342573 0.050269553 0.034585495 0.051172672 -389.01074 0 886994 -389.01074 -389.01074 0.0023097147 -0.02961405 0.0093282036 0.027214991 -389.01074 0 Loop time of 0.725264 on 1 procs for 704 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008029378 -389.010735946 -389.010735946 Force two-norm initial, final = 0.571807 5.06129e-05 Force max component initial, final = 0.457922 3.59291e-05 Final line search alpha, max atom move = 1 3.59291e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59967 | 0.59967 | 0.59967 | 0.0 | 82.68 Neigh | 0.040893 | 0.040893 | 0.040893 | 0.0 | 5.64 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 3.18 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.06082 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 92 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 : 886994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886994 -388.98915 -388.98915 -316.30723 -309.47043 -142.53438 -496.91689 -388.98915 0 887000 -388.99189 -388.99189 -185.70779 -122.71484 -264.44498 -169.96355 -388.99189 0 887100 -388.9943 -388.9943 -18.845129 -22.609494 -11.612502 -22.31339 -388.9943 0 887200 -388.99441 -388.99441 -3.9766019 -8.2780583 -1.7520724 -1.8996749 -388.99441 0 887300 -388.99442 -388.99442 -2.8857337 -5.7866526 -2.1075586 -0.76299005 -388.99442 0 887400 -388.99443 -388.99443 -0.84339502 -2.5841637 -1.2070327 1.2610114 -388.99443 0 887500 -388.99443 -388.99443 -1.4355083 -1.5537312 -2.642104 -0.11068971 -388.99443 0 887600 -388.99443 -388.99443 -1.0808572 -0.43341265 -1.1443309 -1.6648281 -388.99443 0 887700 -388.99443 -388.99443 -0.048542025 -0.18184373 -0.035949513 0.072167167 -388.99443 0 887800 -388.99443 -388.99443 -0.3036671 -0.21933923 -0.32072222 -0.37093986 -388.99443 0 887900 -388.99443 -388.99443 -0.048914159 -0.10623293 -0.090565829 0.050056285 -388.99443 0 888000 -388.99443 -388.99443 -0.18556722 -0.36466319 -0.17224383 -0.019794653 -388.99443 0 888100 -388.99443 -388.99443 -0.085141397 -0.07117215 -0.1082167 -0.076035345 -388.99443 0 888124 -388.99443 -388.99443 0.0012929431 9.020368e-05 0.00029535212 0.0034932735 -388.99443 0 Loop time of 1.19947 on 1 procs for 1130 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98914568 -388.994434104 -388.994434104 Force two-norm initial, final = 0.744396 4.45265e-06 Force max component initial, final = 0.602811 4.23762e-06 Final line search alpha, max atom move = 1 4.23762e-06 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98467 | 0.98467 | 0.98467 | 0.0 | 82.09 Neigh | 0.077413 | 0.077413 | 0.077413 | 0.0 | 6.45 Comm | 0.035817 | 0.035817 | 0.035817 | 0.0 | 2.99 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.09 Other | | 0.1002 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 161 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888124 -388.98222 -388.98222 -383.63998 -357.35976 -174.89845 -618.66174 -388.98222 0 888200 -388.99096 -388.99096 -28.935712 -51.705638 -5.6733051 -29.428193 -388.99096 0 888300 -388.99144 -388.99144 2.8255734 2.1886074 6.1445186 0.14359434 -388.99144 0 888400 -388.99144 -388.99144 0.61286138 0.76381726 0.55687416 0.51789271 -388.99144 0 888500 -388.99145 -388.99145 0.11646763 1.3755058 0.60354829 -1.6296512 -388.99145 0 888600 -388.99145 -388.99145 -1.0141611 -1.0583954 -0.9258011 -1.0582869 -388.99145 0 888700 -388.99145 -388.99145 -0.0016600447 0.0031602563 -0.0032151626 -0.0049252279 -388.99145 0 888800 -388.99145 -388.99145 -0.0012866551 -0.0014461194 -0.0012408264 -0.0011730194 -388.99145 0 888812 -388.99145 -388.99145 -8.3155637e-05 -2.971031e-05 -8.8231842e-05 -0.00013152476 -388.99145 0 Loop time of 0.706189 on 1 procs for 688 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98222074 -388.991446869 -388.991446869 Force two-norm initial, final = 0.909719 2.30227e-07 Force max component initial, final = 0.749989 1.59445e-07 Final line search alpha, max atom move = 1 1.59445e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58827 | 0.58827 | 0.58827 | 0.0 | 83.30 Neigh | 0.036522 | 0.036522 | 0.036522 | 0.0 | 5.17 Comm | 0.022156 | 0.022156 | 0.022156 | 0.0 | 3.14 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.03 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.05838 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 888812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888812 -388.9983 -388.9983 -439.51105 -379.87863 -205.8358 -732.81874 -388.9983 0 888900 -389.01177 -389.01177 0.2124553 -2.1765815 2.744231 0.069716403 -389.01177 0 889000 -389.01219 -389.01219 -14.920676 -12.796801 -16.650676 -15.314552 -389.01219 0 889100 -389.0122 -389.0122 -0.30000502 -0.55788136 -0.50094422 0.15881052 -389.0122 0 889200 -389.01221 -389.01221 0.81945966 1.3896455 -0.23527044 1.304004 -389.01221 0 889300 -389.01221 -389.01221 0.00047110165 -0.0014096143 0.0023245352 0.00049838406 -389.01221 0 889400 -389.01221 -389.01221 0.0018077509 0.0018743555 0.0011156167 0.0024332805 -389.01221 0 889500 -389.01221 -389.01221 2.2917006e-07 -8.805605e-08 2.7865935e-07 4.9690687e-07 -389.01221 0 889600 -389.01221 -389.01221 -9.9978911e-09 -6.1884831e-08 -1.80251e-08 4.9916258e-08 -389.01221 0 889700 -389.01221 -389.01221 -3.7864134e-09 -7.0649923e-09 1.3276369e-09 -5.6218849e-09 -389.01221 0 889705 -389.01221 -389.01221 5.1225269e-09 8.3120493e-09 3.6796298e-09 3.3759015e-09 -389.01221 0 Loop time of 0.913058 on 1 procs for 893 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998303117 -389.012206121 -389.012206121 Force two-norm initial, final = 1.05365 1.33561e-11 Force max component initial, final = 0.887544 1.00555e-11 Final line search alpha, max atom move = 1 1.00555e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76747 | 0.76747 | 0.76747 | 0.0 | 84.06 Neigh | 0.042457 | 0.042457 | 0.042457 | 0.0 | 4.65 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 2.92 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.09 Other | | 0.07547 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 92 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 : 889705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889705 -389.04717 -389.04717 -469.45304 -366.71291 -227.69498 -813.95123 -389.04717 0 889800 -389.06366 -389.06366 -7.5251804 -0.37596137 -12.674435 -9.5251448 -389.06366 0 889900 -389.06396 -389.06396 2.9112482 3.6644692 0.64904442 4.420231 -389.06396 0 890000 -389.06396 -389.06396 1.6815793 1.8710867 2.4923828 0.68126827 -389.06396 0 890100 -389.06396 -389.06396 0.17378312 -0.70429191 0.55048843 0.67515283 -389.06396 0 890200 -389.06396 -389.06396 -0.027907274 -0.43928817 -0.26147223 0.61703858 -389.06396 0 890300 -389.06396 -389.06396 -0.00011624802 8.5447986e-05 0.00017896079 -0.00061315284 -389.06396 0 890400 -389.06396 -389.06396 -1.0267268e-06 5.0092761e-06 -2.8486171e-06 -5.2408395e-06 -389.06396 0 890500 -389.06396 -389.06396 6.2510883e-09 -2.5558779e-07 3.8284499e-07 -1.0850393e-07 -389.06396 0 890600 -389.06396 -389.06396 -7.2758064e-09 -1.1840742e-08 -2.0120938e-09 -7.9745829e-09 -389.06396 0 Loop time of 0.957535 on 1 procs for 895 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047168568 -389.063962387 -389.063962387 Force two-norm initial, final = 1.143 1.7706e-11 Force max component initial, final = 0.984648 1.43047e-11 Final line search alpha, max atom move = 1 1.43047e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79984 | 0.79984 | 0.79984 | 0.0 | 83.53 Neigh | 0.047747 | 0.047747 | 0.047747 | 0.0 | 4.99 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.01 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.0801 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 102 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 : 890600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890600 -389.12917 -389.12917 -460.33893 -316.64386 -231.148 -833.22493 -389.12917 0 890700 -389.14432 -389.14432 -7.5489172 -14.438367 -1.2174032 -6.9909811 -389.14432 0 890800 -389.14496 -389.14496 1.4409767 1.9558035 1.1821897 1.1849368 -389.14496 0 890900 -389.14496 -389.14496 1.6245764 0.7430565 2.0906335 2.0400393 -389.14496 0 891000 -389.14497 -389.14497 -1.0262412 -1.3696206 -2.6555743 0.94647141 -389.14497 0 891100 -389.14497 -389.14497 -0.074250852 -0.47980251 0.54730823 -0.29025827 -389.14497 0 891200 -389.14497 -389.14497 0.39171491 0.50827876 0.38161432 0.28525165 -389.14497 0 891300 -389.14497 -389.14497 0.0019931718 -0.0045978903 0.011048114 -0.00047070838 -389.14497 0 891400 -389.14497 -389.14497 2.7510704e-05 8.7194987e-05 0.0010846584 -0.0010893212 -389.14497 0 891500 -389.14497 -389.14497 1.5755585e-06 1.6955692e-06 1.5035942e-06 1.527512e-06 -389.14497 0 891600 -389.14497 -389.14497 -2.1960644e-08 -2.2033645e-08 -1.9975182e-08 -2.3873106e-08 -389.14497 0 891655 -389.14497 -389.14497 3.9329167e-09 2.3662627e-08 -4.1619061e-09 -7.7019712e-09 -389.14497 0 Loop time of 1.10397 on 1 procs for 1055 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129167195 -389.144969753 -389.144969753 Force two-norm initial, final = 1.14418 3.06698e-11 Force max component initial, final = 1.0067 2.85516e-11 Final line search alpha, max atom move = 1 2.85516e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94233 | 0.94233 | 0.94233 | 0.0 | 85.36 Neigh | 0.036155 | 0.036155 | 0.036155 | 0.0 | 3.27 Comm | 0.03123 | 0.03123 | 0.03123 | 0.0 | 2.83 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.09 Other | | 0.09306 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 75 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 : 891655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891655 -389.23266 -389.23266 -416.30158 -247.37221 -214.35152 -787.181 -389.23266 0 891700 -389.24382 -389.24382 -17.813773 -25.631859 -12.907647 -14.901812 -389.24382 0 891800 -389.24484 -389.24484 -0.22136074 0.25750173 -0.71182705 -0.20975691 -389.24484 0 891900 -389.24485 -389.24485 -0.58733238 0.029980554 -3.4313721 1.6393944 -389.24485 0 892000 -389.24485 -389.24485 -0.010710237 -0.035999802 0.039067667 -0.035198578 -389.24485 0 892100 -389.24485 -389.24485 -0.00049134257 -0.00098517373 -0.00042694913 -6.1904855e-05 -389.24485 0 892200 -389.24485 -389.24485 3.3563367e-06 5.6108489e-05 -0.00027647724 0.00023043776 -389.24485 0 892300 -389.24485 -389.24485 1.9731977e-05 2.1912574e-05 1.7869105e-05 1.9414251e-05 -389.24485 0 892400 -389.24485 -389.24485 -1.7466861e-08 7.7838415e-07 -8.7355845e-10 -8.2991118e-07 -389.24485 0 892413 -389.24485 -389.24485 -8.3225773e-07 -7.6365394e-07 -9.984842e-07 -7.3463504e-07 -389.24485 0 Loop time of 0.791458 on 1 procs for 758 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232658993 -389.244848301 -389.244848301 Force two-norm initial, final = 1.06036 1.75843e-09 Force max component initial, final = 0.950005 1.20399e-09 Final line search alpha, max atom move = 1 1.20399e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64857 | 0.64857 | 0.64857 | 0.0 | 81.95 Neigh | 0.055142 | 0.055142 | 0.055142 | 0.0 | 6.97 Comm | 0.023777 | 0.023777 | 0.023777 | 0.0 | 3.00 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.10 Other | | 0.06305 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 124 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892413 -389.34186 -389.34186 -354.41289 -182.95965 -183.46675 -696.81226 -389.34186 0 892500 -389.34993 -389.34993 -3.8760775 -0.6224636 -7.1915245 -3.8142445 -389.34993 0 892600 -389.3501 -389.3501 3.4973834 3.0590305 5.2127643 2.2203556 -389.3501 0 892700 -389.3501 -389.3501 -0.18577081 -1.5194305 -0.431683 1.3938011 -389.3501 0 892800 -389.3501 -389.3501 -0.024237434 -0.019579788 -0.022183411 -0.030949103 -389.3501 0 892900 -389.3501 -389.3501 0.0018897513 0.0018505646 0.0027624212 0.0010562679 -389.3501 0 893000 -389.3501 -389.3501 0.0027887715 0.0031047461 0.002773319 0.0024882493 -389.3501 0 893100 -389.3501 -389.3501 0.00037999857 0.00043001034 0.00026929203 0.00044069334 -389.3501 0 893200 -389.3501 -389.3501 3.8548228e-08 3.0973561e-07 -2.2698822e-07 3.2897293e-08 -389.3501 0 893255 -389.3501 -389.3501 -3.7381606e-09 -1.5750044e-08 1.1678007e-08 -7.1424453e-09 -389.3501 0 Loop time of 0.895158 on 1 procs for 842 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341859554 -389.350101895 -389.350101895 Force two-norm initial, final = 0.92472 3.14382e-11 Force max component initial, final = 0.8402 1.89737e-11 Final line search alpha, max atom move = 1 1.89737e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74944 | 0.74944 | 0.74944 | 0.0 | 83.72 Neigh | 0.043436 | 0.043436 | 0.043436 | 0.0 | 4.85 Comm | 0.026399 | 0.026399 | 0.026399 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.09 Other | | 0.07491 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 96 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 : 893255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893255 -389.44358 -389.44358 -290.18582 -139.02847 -145.88999 -585.63901 -389.44358 0 893300 -389.44832 -389.44832 4.5739722 -3.5826601 2.6902867 14.61429 -389.44832 0 893400 -389.44864 -389.44864 -1.8479791 -3.4012864 2.244442 -4.3870929 -389.44864 0 893500 -389.44865 -389.44865 -0.97765997 0.15683184 -3.0165252 -0.073286503 -389.44865 0 893600 -389.44865 -389.44865 -0.58047263 -1.2653674 -0.82509627 0.3490458 -389.44865 0 893700 -389.44865 -389.44865 -0.037574203 -0.032300365 -0.024727476 -0.055694767 -389.44865 0 893800 -389.44865 -389.44865 0.029161902 0.011913731 -0.006263736 0.081835712 -389.44865 0 893900 -389.44865 -389.44865 -0.0062886851 -0.022667458 0.033438746 -0.029637343 -389.44865 0 894000 -389.44865 -389.44865 -0.00025573748 -0.0002708198 -0.0002494373 -0.00024695535 -389.44865 0 894100 -389.44865 -389.44865 2.1707042e-08 -3.1001243e-08 2.1982106e-08 7.4140264e-08 -389.44865 0 894190 -389.44865 -389.44865 -1.172921e-08 -1.5160206e-08 -8.6815412e-09 -1.1345884e-08 -389.44865 0 Loop time of 0.982438 on 1 procs for 935 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 = -389.443577425 -389.448650389 -389.448650389 Force two-norm initial, final = 0.769471 2.55087e-11 Force max component initial, final = 0.705686 1.82553e-11 Final line search alpha, max atom move = 1 1.82553e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81655 | 0.81655 | 0.81655 | 0.0 | 83.11 Neigh | 0.052629 | 0.052629 | 0.052629 | 0.0 | 5.36 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 2.97 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.10 Other | | 0.08301 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 106 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 : 894190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894190 -389.52889 -389.52889 -231.96857 -120.35783 -106.81558 -468.7323 -389.52889 0 894200 -389.53078 -389.53078 144.84394 35.26101 2.7817329 396.48908 -389.53078 0 894300 -389.53173 -389.53173 -14.879808 -14.133155 -14.554163 -15.952107 -389.53173 0 894400 -389.53174 -389.53174 -0.68141121 -1.0483943 -0.98710038 -0.0087389467 -389.53174 0 894500 -389.53174 -389.53174 -0.13999085 -0.39654577 0.010191476 -0.033618271 -389.53174 0 894600 -389.53174 -389.53174 0.0017103167 0.50204226 -1.4176812 0.92076992 -389.53174 0 894645 -389.53174 -389.53174 0.037542139 0.098802071 0.062846806 -0.049022461 -389.53174 0 Loop time of 0.480987 on 1 procs for 455 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 = -389.528893343 -389.53174318 -389.53174318 Force two-norm initial, final = 0.614129 0.00016216 Force max component initial, final = 0.564547 0.000118941 Final line search alpha, max atom move = 1 0.000118941 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39946 | 0.39946 | 0.39946 | 0.0 | 83.05 Neigh | 0.026921 | 0.026921 | 0.026921 | 0.0 | 5.60 Comm | 0.014395 | 0.014395 | 0.014395 | 0.0 | 2.99 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.10 Other | | 0.03964 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 894645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894645 -389.59265 -389.59265 -173.37326 -109.20374 -67.997687 -342.91836 -389.59265 0 894700 -389.59393 -389.59393 6.1021191 6.1911009 6.191386 5.9238703 -389.59393 0 894800 -389.594 -389.594 1.5758577 1.6005615 2.2365096 0.89050196 -389.594 0 894900 -389.59401 -389.59401 1.420549 0.43407769 1.223263 2.6043063 -389.59401 0 895000 -389.59401 -389.59401 -0.087123757 -0.87326466 0.57931443 0.032578963 -389.59401 0 895100 -389.59401 -389.59401 -0.0020331122 -0.079383142 0.07550509 -0.0022212841 -389.59401 0 895200 -389.59401 -389.59401 0.0072641351 0.0073354612 0.0081893554 0.0062675888 -389.59401 0 895300 -389.59401 -389.59401 1.8038707e-09 2.7870155e-06 5.7525561e-07 -3.3568595e-06 -389.59401 0 895361 -389.59401 -389.59401 -1.7696361e-06 1.7669328e-06 -5.2454764e-06 -1.8303646e-06 -389.59401 0 Loop time of 0.757708 on 1 procs for 716 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.592649566 -389.594014598 -389.594014598 Force two-norm initial, final = 0.452516 7.17899e-09 Force max component initial, final = 0.412873 6.31363e-09 Final line search alpha, max atom move = 1 6.31363e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62745 | 0.62745 | 0.62745 | 0.0 | 82.81 Neigh | 0.046284 | 0.046284 | 0.046284 | 0.0 | 6.11 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 2.97 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.06069 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 106 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895361 -389.63243 -389.63243 -109.07952 -84.05588 -31.068004 -212.11466 -389.63243 0 895400 -389.63288 -389.63288 -0.028229534 2.8217078 -9.512542 6.6061456 -389.63288 0 895500 -389.63291 -389.63291 0.28828405 -0.43298339 1.5134428 -0.21560731 -389.63291 0 895600 -389.63291 -389.63291 -0.079551549 -0.18535933 -0.03618411 -0.017111209 -389.63291 0 895700 -389.63291 -389.63291 -0.078636386 -0.077588981 -0.066397295 -0.091922883 -389.63291 0 895800 -389.63291 -389.63291 0.0088759722 0.013106695 0.0074947645 0.0060264574 -389.63291 0 895900 -389.63291 -389.63291 -0.00064886857 -0.0006584773 -0.00084046708 -0.00044766134 -389.63291 0 896000 -389.63291 -389.63291 8.7389472e-06 8.1809595e-06 1.0618029e-05 7.4178531e-06 -389.63291 0 896100 -389.63291 -389.63291 -1.2127161e-08 -2.5183567e-08 -4.926117e-08 3.8063255e-08 -389.63291 0 896195 -389.63291 -389.63291 9.5959555e-09 1.1723555e-08 6.8814501e-09 1.0182861e-08 -389.63291 0 Loop time of 0.856685 on 1 procs for 834 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.632433094 -389.632913867 -389.632913867 Force two-norm initial, final = 0.283695 2.22046e-11 Force max component initial, final = 0.255325 1.41097e-11 Final line search alpha, max atom move = 1 1.41097e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73458 | 0.73458 | 0.73458 | 0.0 | 85.75 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 2.62 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 2.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.10 Other | | 0.07378 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 44 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 : 896195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896195 -389.64841 -389.64841 -44.380833 -49.492196 1.9424699 -85.592773 -389.64841 0 896200 -389.64845 -389.64845 -3.1564654 29.317377 -72.151385 33.364612 -389.64845 0 896300 -389.64848 -389.64848 -0.17295975 -0.17539177 -0.16210505 -0.18138243 -389.64848 0 896400 -389.64848 -389.64848 -0.0032618472 -0.0077468302 -0.0010872241 -0.00095148739 -389.64848 0 896500 -389.64848 -389.64848 -0.0004458831 -0.00043644103 -0.00076650789 -0.00013470038 -389.64848 0 896600 -389.64848 -389.64848 -3.0193083e-05 -1.8713829e-05 -1.9735396e-05 -5.2130023e-05 -389.64848 0 896654 -389.64848 -389.64848 -2.9523169e-06 -1.7484196e-06 -4.0432497e-06 -3.0652816e-06 -389.64848 0 Loop time of 0.460309 on 1 procs for 459 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648409715 -389.648484237 -389.648484237 Force two-norm initial, final = 0.121305 6.50705e-09 Force max component initial, final = 0.103014 4.86567e-09 Final line search alpha, max atom move = 1 4.86567e-09 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39772 | 0.39772 | 0.39772 | 0.0 | 86.40 Neigh | 0.010458 | 0.010458 | 0.010458 | 0.0 | 2.27 Comm | 0.012932 | 0.012932 | 0.012932 | 0.0 | 2.81 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03865 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 896654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896654 -389.64301 -389.64301 16.058029 -12.102838 29.349516 30.92741 -389.64301 0 896700 -389.64302 -389.64302 -0.81783642 -0.77605916 -0.70412577 -0.97332432 -389.64302 0 896800 -389.64302 -389.64302 -0.55024123 -0.49304891 -0.3333915 -0.82428328 -389.64302 0 896900 -389.64302 -389.64302 -0.1839392 -0.058452673 -0.14643373 -0.34693119 -389.64302 0 897000 -389.64302 -389.64302 -0.046069147 -0.0036175751 -0.064025815 -0.070564051 -389.64302 0 897100 -389.64302 -389.64302 -0.00094562704 -0.00045913282 -0.0011790097 -0.0011987386 -389.64302 0 897180 -389.64302 -389.64302 -0.00012290568 -0.00010288681 -0.00014245233 -0.0001233779 -389.64302 0 Loop time of 0.562093 on 1 procs for 526 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643011144 -389.643021101 -389.643021101 Force two-norm initial, final = 0.0539573 2.59966e-07 Force max component initial, final = 0.0372203 1.71436e-07 Final line search alpha, max atom move = 1 1.71436e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49172 | 0.49172 | 0.49172 | 0.0 | 87.48 Neigh | 0.0040543 | 0.0040543 | 0.0040543 | 0.0 | 0.72 Comm | 0.01586 | 0.01586 | 0.01586 | 0.0 | 2.82 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.09 Other | | 0.04982 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 897180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897180 -389.62037 -389.62037 69.328203 24.000271 50.072585 133.91175 -389.62037 0 897200 -389.6205 -389.6205 -16.866401 -35.101062 -4.6445013 -10.853638 -389.6205 0 897300 -389.62053 -389.62053 -2.0755215 -1.1075691 -2.6579759 -2.4610196 -389.62053 0 897400 -389.62053 -389.62053 -1.2412265 -0.29511673 -2.8144279 -0.61413503 -389.62053 0 897500 -389.62053 -389.62053 -0.33891151 -0.36622399 -0.75799993 0.10748938 -389.62053 0 897600 -389.62053 -389.62053 0.38315978 0.33005381 0.45586075 0.36356477 -389.62053 0 897700 -389.62053 -389.62053 -0.00068098057 -0.00079905464 -0.00080416292 -0.00043972414 -389.62053 0 897800 -389.62053 -389.62053 -1.4444694e-06 1.8396046e-05 4.8641528e-05 -7.1370982e-05 -389.62053 0 897900 -389.62053 -389.62053 -1.7952894e-06 -1.8513568e-06 -1.6266551e-06 -1.9078561e-06 -389.62053 0 897950 -389.62053 -389.62053 -8.7066211e-08 -6.8367985e-07 7.2230764e-07 -2.9982642e-07 -389.62053 0 Loop time of 0.756052 on 1 procs for 770 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.620366888 -389.620532743 -389.620532743 Force two-norm initial, final = 0.177669 1.25771e-09 Force max component initial, final = 0.161162 8.69382e-10 Final line search alpha, max atom move = 1 8.69382e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65699 | 0.65699 | 0.65699 | 0.0 | 86.90 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 1.73 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 2.85 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06354 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19590 ave 19590 max 19590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19590 Ave neighs/atom = 168.879 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 : 897950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897950 -389.58567 -389.58567 113.21406 55.68398 63.404801 220.55341 -389.58567 0 898000 -389.58609 -389.58609 -10.693983 -24.108887 0.17559417 -8.1486556 -389.58609 0 898100 -389.58611 -389.58611 -0.16774557 0.10078635 0.011404813 -0.61542787 -389.58611 0 898200 -389.58611 -389.58611 -0.13642709 -0.034352303 0.10543719 -0.48036616 -389.58611 0 898300 -389.58611 -389.58611 -0.1704465 -0.049462019 -0.26106657 -0.20081089 -389.58611 0 898400 -389.58611 -389.58611 -0.017147806 -0.078527642 0.013011437 0.014072786 -389.58611 0 898500 -389.58611 -389.58611 -0.00063518712 -0.00046591888 -0.0040477771 0.0026081346 -389.58611 0 898600 -389.58611 -389.58611 -2.7492068e-05 -3.6555728e-05 -1.0736271e-05 -3.5184205e-05 -389.58611 0 898700 -389.58611 -389.58611 1.6489483e-05 2.1738121e-05 2.2934771e-07 2.7500981e-05 -389.58611 0 898800 -389.58611 -389.58611 2.5492587e-09 -1.6243307e-09 1.958411e-08 -1.0312003e-08 -389.58611 0 898804 -389.58611 -389.58611 2.3814058e-08 1.9133217e-08 2.8749325e-08 2.3559631e-08 -389.58611 0 Loop time of 0.86397 on 1 procs for 854 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.585673924 -389.58611321 -389.58611321 Force two-norm initial, final = 0.289024 5.12242e-11 Force max component initial, final = 0.265459 3.461e-11 Final line search alpha, max atom move = 1 3.461e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74422 | 0.74422 | 0.74422 | 0.0 | 86.14 Neigh | 0.020089 | 0.020089 | 0.020089 | 0.0 | 2.33 Comm | 0.024389 | 0.024389 | 0.024389 | 0.0 | 2.82 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.09 Other | | 0.07433 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 898804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898804 -389.54454 -389.54454 145.44636 79.702842 68.864329 287.7719 -389.54454 0 898900 -389.54526 -389.54526 -11.027585 -19.566707 -6.2074957 -7.3085508 -389.54526 0 899000 -389.54527 -389.54527 -0.9871456 -0.89643177 -0.60703174 -1.4579733 -389.54527 0 899100 -389.54527 -389.54527 -0.95055824 -1.4298923 -0.85507258 -0.56670987 -389.54527 0 899200 -389.54527 -389.54527 -0.17582991 -0.099778342 -0.11385287 -0.31385853 -389.54527 0 899300 -389.54527 -389.54527 -0.12993454 -0.12886336 -0.38215904 0.12121877 -389.54527 0 899394 -389.54527 -389.54527 -0.0084735723 -0.00014090822 -0.0069638294 -0.018315979 -389.54527 0 Loop time of 0.602245 on 1 procs for 590 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 = -389.544535508 -389.545270599 -389.545270599 Force two-norm initial, final = 0.374479 2.48467e-05 Force max component initial, final = 0.346416 2.20463e-05 Final line search alpha, max atom move = 1 2.20463e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51523 | 0.51523 | 0.51523 | 0.0 | 85.55 Neigh | 0.017578 | 0.017578 | 0.017578 | 0.0 | 2.92 Comm | 0.01739 | 0.01739 | 0.01739 | 0.0 | 2.89 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.09 Other | | 0.05138 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 899394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899394 -389.50228 -389.50228 163.20607 91.875375 66.033639 331.70919 -389.50228 0 899400 -389.50274 -389.50274 -66.098824 -131.93175 -137.28068 70.915956 -389.50274 0 899500 -389.50322 -389.50322 3.2416388 4.4452976 2.1957994 3.0838195 -389.50322 0 899600 -389.50323 -389.50323 -0.017172173 -0.025066113 0.046415324 -0.072865728 -389.50323 0 899700 -389.50323 -389.50323 0.013042913 0.0021343074 0.0004795924 0.036514839 -389.50323 0 899800 -389.50323 -389.50323 0.022123785 -0.018682614 0.10399978 -0.018945814 -389.50323 0 899900 -389.50323 -389.50323 6.7646701e-05 4.9277245e-06 -3.5959791e-05 0.00023397217 -389.50323 0 900000 -389.50323 -389.50323 1.3072135e-05 3.760388e-05 -2.8833617e-05 3.0446142e-05 -389.50323 0 900100 -389.50323 -389.50323 4.1675736e-06 4.4709892e-06 3.9533437e-06 4.078388e-06 -389.50323 0 900151 -389.50323 -389.50323 2.5625716e-07 2.4479604e-07 1.955187e-07 3.2845673e-07 -389.50323 0 Loop time of 0.764277 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 = energy tolerance Energy initial, next-to-last, final = -389.502275625 -389.50323309 -389.50323309 Force two-norm initial, final = 0.427629 5.54077e-10 Force max component initial, final = 0.399389 3.95422e-10 Final line search alpha, max atom move = 1 3.95422e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64229 | 0.64229 | 0.64229 | 0.0 | 84.04 Neigh | 0.035919 | 0.035919 | 0.035919 | 0.0 | 4.70 Comm | 0.022374 | 0.022374 | 0.022374 | 0.0 | 2.93 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.09 Other | | 0.06283 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 900151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900151 -389.46328 -389.46328 164.74324 89.043016 56.27772 348.90898 -389.46328 0 900200 -389.46424 -389.46424 8.9157542 13.218122 3.3092106 10.21993 -389.46424 0 900300 -389.46431 -389.46431 -0.021900773 0.1267091 -0.011088507 -0.18132291 -389.46431 0 900400 -389.46431 -389.46431 0.2055143 -0.089800038 0.47806731 0.22827562 -389.46431 0 900500 -389.46431 -389.46431 0.024630411 0.016186386 0.069861201 -0.012156355 -389.46431 0 900600 -389.46431 -389.46431 0.0097439761 0.0091523979 0.010143402 0.0099361288 -389.46431 0 900700 -389.46431 -389.46431 -8.7606042e-07 -6.8604336e-07 -8.6457243e-07 -1.0775655e-06 -389.46431 0 900711 -389.46431 -389.46431 1.1871625e-06 -4.3361599e-06 4.5791159e-06 3.3185316e-06 -389.46431 0 Loop time of 0.576102 on 1 procs for 560 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463280502 -389.464306581 -389.464306581 Force two-norm initial, final = 0.44401 9.67269e-09 Force max component initial, final = 0.420198 5.51709e-09 Final line search alpha, max atom move = 1 5.51709e-09 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48936 | 0.48936 | 0.48936 | 0.0 | 84.94 Neigh | 0.019329 | 0.019329 | 0.019329 | 0.0 | 3.36 Comm | 0.0172 | 0.0172 | 0.0172 | 0.0 | 2.99 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.10 Other | | 0.0495 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 38 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 : 900711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900711 -389.43064 -389.43064 155.11861 75.883882 45.804713 343.66724 -389.43064 0 900800 -389.43157 -389.43157 -0.94670764 -0.4882173 -1.600749 -0.75115659 -389.43157 0 900900 -389.43158 -389.43158 0.030225089 0.095096222 -0.38388154 0.37946059 -389.43158 0 901000 -389.43158 -389.43158 0.01763182 -0.080819599 0.026019196 0.10769586 -389.43158 0 901100 -389.43158 -389.43158 -0.017997619 -0.011977303 -0.41871052 0.37669496 -389.43158 0 901200 -389.43158 -389.43158 -0.0030279237 -0.0030110853 -0.0027318191 -0.0033408667 -389.43158 0 901300 -389.43158 -389.43158 -3.1697312e-05 3.9242849e-05 -0.00018506126 5.0726473e-05 -389.43158 0 901400 -389.43158 -389.43158 9.0734396e-07 2.0906545e-06 -2.6531757e-08 6.5790913e-07 -389.43158 0 901500 -389.43158 -389.43158 3.5566932e-08 3.1935546e-08 3.0099178e-08 4.4666074e-08 -389.43158 0 901600 -389.43158 -389.43158 4.5025581e-10 3.8647599e-09 9.7253867e-10 -3.4865311e-09 -389.43158 0 901638 -389.43158 -389.43158 9.910732e-11 1.497529e-09 -5.98453e-11 -1.1403617e-09 -389.43158 0 Loop time of 0.969261 on 1 procs for 927 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.430639845 -389.43158257 -389.43158257 Force two-norm initial, final = 0.431597 3.97819e-12 Force max component initial, final = 0.41399 1.80437e-12 Final line search alpha, max atom move = 1 1.80437e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82816 | 0.82816 | 0.82816 | 0.0 | 85.44 Neigh | 0.03001 | 0.03001 | 0.03001 | 0.0 | 3.10 Comm | 0.02793 | 0.02793 | 0.02793 | 0.0 | 2.88 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.09 Other | | 0.08211 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 901638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901638 -389.40626 -389.40626 138.49589 56.28574 37.839498 321.36244 -389.40626 0 901700 -389.40696 -389.40696 11.531137 12.965951 22.985884 -1.3584233 -389.40696 0 901800 -389.40701 -389.40701 3.2773958 3.2246054 2.5292122 4.0783697 -389.40701 0 901900 -389.40701 -389.40701 0.13675805 0.10473431 0.22692983 0.078610019 -389.40701 0 902000 -389.40701 -389.40701 0.094615532 0.079034705 0.10478658 0.10002531 -389.40701 0 902100 -389.40701 -389.40701 -0.0056896862 -0.0024341699 -0.0053200391 -0.0093148496 -389.40701 0 902200 -389.40701 -389.40701 -3.6632131e-05 -3.0054165e-05 -9.1621797e-05 1.1779571e-05 -389.40701 0 902300 -389.40701 -389.40701 2.3715038e-07 3.3541188e-07 -2.0456223e-08 3.9649548e-07 -389.40701 0 902400 -389.40701 -389.40701 3.8694992e-09 -3.0817167e-08 2.0999092e-08 2.1426573e-08 -389.40701 0 902448 -389.40701 -389.40701 -3.0252864e-09 -2.619132e-09 -5.180138e-10 -5.9387134e-09 -389.40701 0 Loop time of 0.839427 on 1 procs for 810 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406255758 -389.407011107 -389.407011107 Force two-norm initial, final = 0.398598 1.04895e-11 Force max component initial, final = 0.387217 7.15453e-12 Final line search alpha, max atom move = 1 7.15453e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7111 | 0.7111 | 0.7111 | 0.0 | 84.71 Neigh | 0.030911 | 0.030911 | 0.030911 | 0.0 | 3.68 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 2.97 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.07151 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 902448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902448 -389.39096 -389.39096 116.11667 31.544774 32.340071 284.46518 -389.39096 0 902500 -389.39144 -389.39144 -0.021413954 1.6071795 -1.337281 -0.33414029 -389.39144 0 902600 -389.39148 -389.39148 0.24626435 0.11238012 0.3283546 0.29805832 -389.39148 0 902700 -389.39148 -389.39148 0.080000565 0.027120622 0.15383387 0.059047202 -389.39148 0 902800 -389.39148 -389.39148 -0.00058082868 -0.013062158 -0.0037563108 0.015075983 -389.39148 0 902900 -389.39148 -389.39148 -3.4880345e-07 -0.00042206392 -3.0022171e-05 0.00045103968 -389.39148 0 903000 -389.39148 -389.39148 -2.8144625e-06 -3.541353e-06 -2.6109531e-06 -2.2910814e-06 -389.39148 0 903100 -389.39148 -389.39148 -1.1325278e-08 6.5378335e-09 6.8779198e-08 -1.0929287e-07 -389.39148 0 903140 -389.39148 -389.39148 -3.1276293e-09 -8.5862912e-10 -4.4458375e-09 -4.0784214e-09 -389.39148 0 Loop time of 0.690754 on 1 procs for 692 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390957235 -389.391481719 -389.391481719 Force two-norm initial, final = 0.348921 1.56987e-11 Force max component initial, final = 0.342837 5.35985e-12 Final line search alpha, max atom move = 1 5.35985e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59619 | 0.59619 | 0.59619 | 0.0 | 86.31 Neigh | 0.015135 | 0.015135 | 0.015135 | 0.0 | 2.19 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 2.83 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.10 Other | | 0.05912 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 903140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903140 -389.38465 -389.38465 89.651783 3.6754447 28.586698 236.69321 -389.38465 0 903200 -389.38495 -389.38495 -1.3852537 -0.7476271 -0.48758634 -2.9205478 -389.38495 0 903300 -389.38497 -389.38497 -0.2204383 -0.29758894 -0.48245237 0.11872639 -389.38497 0 903400 -389.38497 -389.38497 -0.001242346 -0.0047073172 0.0067726486 -0.0057923696 -389.38497 0 903500 -389.38497 -389.38497 0.011357917 -0.080003795 0.11258433 0.0014932134 -389.38497 0 903531 -389.38497 -389.38497 -0.0027785348 0.015709241 -0.017022763 -0.0070220819 -389.38497 0 Loop time of 0.408167 on 1 procs for 391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384651777 -389.384970864 -389.384970864 Force two-norm initial, final = 0.288683 2.99291e-05 Force max component initial, final = 0.285317 2.05246e-05 Final line search alpha, max atom move = 1 2.05246e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33881 | 0.33881 | 0.33881 | 0.0 | 83.01 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 5.50 Comm | 0.01213 | 0.01213 | 0.01213 | 0.0 | 2.97 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.10 Other | | 0.03432 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 903531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903531 -389.38653 -389.38653 61.212747 -24.59618 25.559344 182.67508 -389.38653 0 903600 -389.3867 -389.3867 -0.63496613 -0.74228672 -1.5298094 0.3671977 -389.3867 0 903700 -389.38671 -389.38671 0.39270779 0.53603352 -0.12447281 0.76656268 -389.38671 0 903800 -389.38671 -389.38671 0.71571018 0.99860888 0.60985393 0.53866774 -389.38671 0 903900 -389.38671 -389.38671 0.36924759 0.334888 0.4653457 0.30750908 -389.38671 0 904000 -389.38671 -389.38671 0.0065359137 -0.062612182 0.07059605 0.011623873 -389.38671 0 904100 -389.38671 -389.38671 -0.061453335 -0.092729742 0.0048001922 -0.096430454 -389.38671 0 904200 -389.38671 -389.38671 0.0079494986 0.02699718 -0.020187491 0.017038807 -389.38671 0 904300 -389.38671 -389.38671 -0.0067614362 -0.0074268057 -0.0029165698 -0.0099409331 -389.38671 0 904400 -389.38671 -389.38671 -2.8252053e-05 -2.8772235e-05 -2.921893e-05 -2.6764995e-05 -389.38671 0 904500 -389.38671 -389.38671 4.8474133e-08 7.9123709e-08 8.7035994e-08 -2.0737304e-08 -389.38671 0 904524 -389.38671 -389.38671 1.5147479e-09 -3.4859246e-08 -6.9619773e-09 4.6365467e-08 -389.38671 0 Loop time of 0.990145 on 1 procs for 993 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 = -389.386525524 -389.386710824 -389.386710824 Force two-norm initial, final = 0.226037 9.1024e-11 Force max component initial, final = 0.220235 5.58915e-11 Final line search alpha, max atom move = 1 5.58915e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84562 | 0.84562 | 0.84562 | 0.0 | 85.40 Neigh | 0.030173 | 0.030173 | 0.030173 | 0.0 | 3.05 Comm | 0.028729 | 0.028729 | 0.028729 | 0.0 | 2.90 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.10 Other | | 0.0844 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 904524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904524 -389.39517 -389.39517 33.321472 -50.319731 22.625511 127.65864 -389.39517 0 904600 -389.3953 -389.3953 -1.7093607 -0.18097532 -2.4425449 -2.5045617 -389.3953 0 904700 -389.3953 -389.3953 -0.71977676 0.59045072 -0.92000215 -1.8297789 -389.3953 0 904800 -389.3953 -389.3953 -0.64716091 -1.042915 0.066729016 -0.96529671 -389.3953 0 904900 -389.3953 -389.3953 0.25930802 0.26444223 0.41561314 0.097868688 -389.3953 0 905000 -389.3953 -389.3953 0.00076930339 -0.0002468674 0.00043839564 0.0021163819 -389.3953 0 905011 -389.3953 -389.3953 -0.0067768672 -0.0069453697 -0.0056492989 -0.007735933 -389.3953 0 Loop time of 0.512522 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 = -389.395172047 -389.395300907 -389.395300907 Force two-norm initial, final = 0.171084 1.44371e-05 Force max component initial, final = 0.153922 9.3264e-06 Final line search alpha, max atom move = 1 9.3264e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43616 | 0.43616 | 0.43616 | 0.0 | 85.10 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 2.92 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.10 Other | | 0.0455 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 905011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905011 -389.40861 -389.40861 8.6211823 -70.409493 19.683456 76.589584 -389.40861 0 905100 -389.40873 -389.40873 0.79091018 0.68201613 0.85053208 0.84018233 -389.40873 0 905200 -389.40873 -389.40873 0.80171071 0.59316287 0.7743954 1.0375739 -389.40873 0 905300 -389.40873 -389.40873 0.56139624 0.550017 0.68629143 0.44788029 -389.40873 0 905400 -389.40873 -389.40873 0.23093877 0.33899526 0.11725169 0.23656936 -389.40873 0 905500 -389.40873 -389.40873 -0.0070908069 0.076519135 -0.17958364 0.081792085 -389.40873 0 905600 -389.40873 -389.40873 0.00028253982 0.0008390461 -0.013448241 0.013456815 -389.40873 0 905700 -389.40873 -389.40873 -0.0066617289 -0.011164385 -0.02767119 0.018850388 -389.40873 0 905800 -389.40873 -389.40873 4.3934223e-06 -6.6750083e-06 9.6626794e-06 1.0192596e-05 -389.40873 0 905900 -389.40873 -389.40873 -4.8827352e-08 -4.5871855e-08 -5.8477438e-08 -4.2132762e-08 -389.40873 0 906000 -389.40873 -389.40873 9.9786579e-09 1.8404447e-08 6.4096739e-09 5.1218532e-09 -389.40873 0 906069 -389.40873 -389.40873 2.1071608e-09 2.425057e-09 3.2620654e-09 6.3436003e-10 -389.40873 0 Loop time of 1.02998 on 1 procs for 1058 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408612792 -389.408733077 -389.408733077 Force two-norm initial, final = 0.133606 5.11595e-12 Force max component initial, final = 0.0923512 3.93328e-12 Final line search alpha, max atom move = 1 3.93328e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90092 | 0.90092 | 0.90092 | 0.0 | 87.47 Neigh | 0.0068343 | 0.0068343 | 0.0068343 | 0.0 | 0.66 Comm | 0.028735 | 0.028735 | 0.028735 | 0.0 | 2.79 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.09227 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 906069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906069 -389.42421 -389.42421 -9.1974224 -80.847022 19.379518 33.875237 -389.42421 0 906100 -389.42433 -389.42433 -0.5144591 -0.51349102 -0.54172547 -0.48816082 -389.42433 0 906200 -389.42433 -389.42433 0.20788408 0.21266242 0.27408984 0.13689996 -389.42433 0 906300 -389.42433 -389.42433 0.042159064 0.041181936 0.035760356 0.0495349 -389.42433 0 906400 -389.42433 -389.42433 0.0092848029 0.018345866 0.0074176683 0.002090874 -389.42433 0 906500 -389.42433 -389.42433 -0.00020112614 -0.00031324384 -0.00027349681 -1.663776e-05 -389.42433 0 906600 -389.42433 -389.42433 5.2976144e-06 4.8259134e-06 5.1679229e-06 5.8990067e-06 -389.42433 0 906700 -389.42433 -389.42433 2.0624115e-08 1.9225848e-08 2.1048072e-08 2.1598425e-08 -389.42433 0 906769 -389.42433 -389.42433 1.1872219e-09 3.5624011e-09 1.1337374e-09 -1.1344727e-09 -389.42433 0 Loop time of 0.685168 on 1 procs for 700 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424214801 -389.424331514 -389.424331514 Force two-norm initial, final = 0.115427 4.94409e-12 Force max component initial, final = 0.0974858 4.29606e-12 Final line search alpha, max atom move = 1 4.29606e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59817 | 0.59817 | 0.59817 | 0.0 | 87.30 Neigh | 0.0065079 | 0.0065079 | 0.0065079 | 0.0 | 0.95 Comm | 0.019784 | 0.019784 | 0.019784 | 0.0 | 2.89 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.05991 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 14 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 : 906769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906769 -389.43864 -389.43864 -17.795548 -80.093275 23.051104 3.655526 -389.43864 0 906800 -389.43873 -389.43873 0.020997335 0.035940767 0.025084928 0.0019663095 -389.43873 0 906900 -389.43873 -389.43873 -0.021896288 -0.018883798 -0.024916368 -0.021888698 -389.43873 0 907000 -389.43873 -389.43873 1.8897511e-05 0.0013867298 -0.0012687773 -6.1259973e-05 -389.43873 0 907100 -389.43873 -389.43873 2.8720921e-05 3.3267079e-05 2.4334107e-05 2.8561578e-05 -389.43873 0 907200 -389.43873 -389.43873 -1.8965811e-08 -1.7186125e-07 9.8092264e-08 1.687155e-08 -389.43873 0 907257 -389.43873 -389.43873 3.3134893e-09 1.4413172e-09 5.2550875e-09 3.2440632e-09 -389.43873 0 Loop time of 0.463694 on 1 procs for 488 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438639643 -389.438728988 -389.438728988 Force two-norm initial, final = 0.106278 1.27071e-11 Force max component initial, final = 0.0965753 6.33591e-12 Final line search alpha, max atom move = 1 6.33591e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40258 | 0.40258 | 0.40258 | 0.0 | 86.82 Neigh | 0.0049601 | 0.0049601 | 0.0049601 | 0.0 | 1.07 Comm | 0.012979 | 0.012979 | 0.012979 | 0.0 | 2.80 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.09 Other | | 0.04263 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 907257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907257 -389.44808 -389.44808 -14.858315 -66.874115 30.689298 -8.3901289 -389.44808 0 907300 -389.44811 -389.44811 -0.34378236 -0.73740496 -0.42628417 0.13234205 -389.44811 0 907400 -389.44811 -389.44811 0.01534177 0.0015443553 0.0018286619 0.042652293 -389.44811 0 907431 -389.44811 -389.44811 -5.6093954e-05 -0.0044190168 -0.00051703665 0.0047677716 -389.44811 0 Loop time of 0.195401 on 1 procs for 174 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448076128 -389.448114864 -389.448114864 Force two-norm initial, final = 0.0918022 7.92638e-06 Force max component initial, final = 0.0806335 5.74859e-06 Final line search alpha, max atom move = 1 5.74859e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16923 | 0.16923 | 0.16923 | 0.0 | 86.60 Neigh | 0.002399 | 0.002399 | 0.002399 | 0.0 | 1.23 Comm | 0.0060878 | 0.0060878 | 0.0060878 | 0.0 | 3.12 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.10 Other | | 0.01746 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 907431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907431 -389.44863 -389.44863 -0.97400236 -44.418098 42.486919 -0.99082806 -389.44863 0 907500 -389.44863 -389.44863 0.054560394 0.054833478 0.082861509 0.025986196 -389.44863 0 907600 -389.44863 -389.44863 0.0032097307 0.0046308789 0.0037090565 0.0012892568 -389.44863 0 907700 -389.44863 -389.44863 6.2123074e-05 0.00011517822 4.0089143e-05 3.1101863e-05 -389.44863 0 907800 -389.44863 -389.44863 1.7845515e-08 -4.3826752e-09 -4.331588e-07 4.9107802e-07 -389.44863 0 907900 -389.44863 -389.44863 -1.8745347e-08 -1.7474806e-08 -7.9601266e-08 4.0840032e-08 -389.44863 0 907967 -389.44863 -389.44863 8.7250501e-09 3.4236908e-09 2.8342204e-08 -5.5907447e-09 -389.44863 0 Loop time of 0.511954 on 1 procs for 536 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448629781 -389.448633631 -389.448633631 Force two-norm initial, final = 0.0741302 3.55692e-11 Force max component initial, final = 0.0535558 3.41703e-11 Final line search alpha, max atom move = 1 3.41703e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45183 | 0.45183 | 0.45183 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 2.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.10 Other | | 0.04524 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 907967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907967 -389.43679 -389.43679 22.101999 -17.908793 58.533077 25.681711 -389.43679 0 908000 -389.43685 -389.43685 -0.076537198 0.14305004 -0.11907178 -0.25358986 -389.43685 0 908100 -389.43685 -389.43685 -0.00024677253 -0.0015754226 -0.014888719 0.015723825 -389.43685 0 908200 -389.43685 -389.43685 -5.912865e-05 4.6847445e-05 0.00032068756 -0.00054492096 -389.43685 0 908220 -389.43685 -389.43685 -0.0011597492 -0.00097912138 -0.0013431506 -0.0011569758 -389.43685 0 Loop time of 0.249213 on 1 procs for 253 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436791329 -389.436848603 -389.436848603 Force two-norm initial, final = 0.0840016 2.48189e-06 Force max component initial, final = 0.0705745 1.6194e-06 Final line search alpha, max atom move = 1 1.6194e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21918 | 0.21918 | 0.21918 | 0.0 | 87.95 Neigh | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.31 Comm | 0.0068576 | 0.0068576 | 0.0068576 | 0.0 | 2.75 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.10 Other | | 0.02208 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 908220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908220 -389.40997 -389.40997 51.843769 6.2960772 78.507431 70.727798 -389.40997 0 908300 -389.41027 -389.41027 -0.20254437 -0.65846881 0.23593208 -0.18509636 -389.41027 0 908400 -389.41027 -389.41027 -0.35545597 -0.5754999 -0.2953775 -0.19549051 -389.41027 0 908500 -389.41027 -389.41027 -0.24168101 -0.16480909 -0.10080036 -0.45943356 -389.41027 0 908600 -389.41027 -389.41027 -0.0020354265 0.012527823 -0.0023424647 -0.016291638 -389.41027 0 908700 -389.41027 -389.41027 0.00049210647 -0.00046557043 0.0011120056 0.00082988421 -389.41027 0 908782 -389.41027 -389.41027 -2.5279232e-06 -1.670821e-05 1.2732621e-06 7.851178e-06 -389.41027 0 Loop time of 0.530298 on 1 procs for 562 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409973512 -389.410271419 -389.410271419 Force two-norm initial, final = 0.140063 5.26975e-08 Force max component initial, final = 0.0946614 2.01493e-08 Final line search alpha, max atom move = 1 2.01493e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46167 | 0.46167 | 0.46167 | 0.0 | 87.06 Neigh | 0.0069497 | 0.0069497 | 0.0069497 | 0.0 | 1.31 Comm | 0.015117 | 0.015117 | 0.015117 | 0.0 | 2.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.10 Other | | 0.04594 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 908782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908782 -389.36705 -389.36705 85.185979 21.373477 101.49119 132.69327 -389.36705 0 908800 -389.36783 -389.36783 0.69940318 7.3318716 -2.9166807 -2.3169814 -389.36783 0 908900 -389.36789 -389.36789 0.25572796 -0.01364559 0.63187601 0.14895345 -389.36789 0 909000 -389.36789 -389.36789 0.13873671 0.12604689 0.15807221 0.13209103 -389.36789 0 909100 -389.36789 -389.36789 0.41663554 0.97957356 0.14167218 0.12866087 -389.36789 0 909200 -389.36789 -389.36789 0.023901526 0.02780553 0.028997854 0.014901193 -389.36789 0 909294 -389.36789 -389.36789 0.0015221255 0.0072215125 0.020675144 -0.023330281 -389.36789 0 Loop time of 0.524098 on 1 procs for 512 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367048315 -389.367892074 -389.367892074 Force two-norm initial, final = 0.223698 3.96499e-05 Force max component initial, final = 0.160011 2.81341e-05 Final line search alpha, max atom move = 1 2.81341e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43863 | 0.43863 | 0.43863 | 0.0 | 83.69 Neigh | 0.024641 | 0.024641 | 0.024641 | 0.0 | 4.70 Comm | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.09 Other | | 0.04445 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 909294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909294 -389.30883 -389.30883 124.93113 35.168525 126.3901 213.23478 -389.30883 0 909300 -389.31017 -389.31017 11.301469 -24.588404 40.068199 18.424612 -389.31017 0 909400 -389.31067 -389.31067 3.8747379 1.97717 2.1295722 7.5174715 -389.31067 0 909500 -389.31068 -389.31068 -0.58263401 -0.53658591 -0.60636855 -0.60494758 -389.31068 0 909600 -389.31068 -389.31068 0.00018129337 -8.3307862e-05 0.0003274759 0.00029971206 -389.31068 0 909633 -389.31068 -389.31068 -0.00067866086 -0.0006631447 -0.00064039078 -0.00073244709 -389.31068 0 Loop time of 0.381646 on 1 procs for 339 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 = -389.308831927 -389.310678018 -389.310678018 Force two-norm initial, final = 0.329744 1.67778e-06 Force max component initial, final = 0.257175 8.83387e-07 Final line search alpha, max atom move = 1 8.83387e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30817 | 0.30817 | 0.30817 | 0.0 | 80.75 Neigh | 0.028232 | 0.028232 | 0.028232 | 0.0 | 7.40 Comm | 0.011898 | 0.011898 | 0.011898 | 0.0 | 3.12 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.09 Other | | 0.03292 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 909633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909633 -389.23873 -389.23873 177.44573 68.817624 151.83392 311.68565 -389.23873 0 909700 -389.24208 -389.24208 13.118141 15.081295 14.939284 9.3338445 -389.24208 0 909800 -389.24221 -389.24221 -1.307868 -1.0114224 -1.3106085 -1.6015731 -389.24221 0 909900 -389.24221 -389.24221 -0.59191317 -0.99983768 -0.36886456 -0.40703729 -389.24221 0 910000 -389.24221 -389.24221 0.75086752 0.69422122 0.76609206 0.79228929 -389.24221 0 910100 -389.24221 -389.24221 0.0018044541 0.0093399447 -0.0047488885 0.00082230616 -389.24221 0 910200 -389.24221 -389.24221 -0.00022430708 0.00027197343 -0.0007284938 -0.00021640086 -389.24221 0 910300 -389.24221 -389.24221 8.8150969e-07 2.9667183e-06 -6.6796336e-07 3.4577409e-07 -389.24221 0 910371 -389.24221 -389.24221 1.5938768e-08 5.6484689e-08 5.5274179e-08 -6.3942565e-08 -389.24221 0 Loop time of 0.736164 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 = -389.238727249 -389.242211211 -389.242211211 Force two-norm initial, final = 0.459899 3.42665e-10 Force max component initial, final = 0.376006 7.71383e-11 Final line search alpha, max atom move = 1 7.71383e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61704 | 0.61704 | 0.61704 | 0.0 | 83.82 Neigh | 0.034235 | 0.034235 | 0.034235 | 0.0 | 4.65 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 3.01 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.06177 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 910371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910371 -389.16321 -389.16321 238.49788 121.20761 174.92809 419.35792 -389.16321 0 910400 -389.16838 -389.16838 -69.169428 -181.56458 33.995911 -59.939616 -389.16838 0 910500 -389.16903 -389.16903 -0.51271897 -3.7470418 2.7026634 -0.49377849 -389.16903 0 910600 -389.16904 -389.16904 -1.7074413 -1.7376627 -1.5720389 -1.8126222 -389.16904 0 910700 -389.16904 -389.16904 -0.016200821 -0.00064473381 0.16582218 -0.21377991 -389.16904 0 910793 -389.16904 -389.16904 -0.0011209022 3.9578939e-05 -0.0016538393 -0.0017484461 -389.16904 0 Loop time of 0.439583 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 = -389.163214962 -389.169035392 -389.169035392 Force two-norm initial, final = 0.604873 7.50091e-06 Force max component initial, final = 0.50609 2.11007e-06 Final line search alpha, max atom move = 1 2.11007e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36222 | 0.36222 | 0.36222 | 0.0 | 82.40 Neigh | 0.025809 | 0.025809 | 0.025809 | 0.0 | 5.87 Comm | 0.013412 | 0.013412 | 0.013412 | 0.0 | 3.05 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03766 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 59 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 : 910793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910793 -389.09154 -389.09154 300.79316 187.16592 191.51598 523.69759 -389.09154 0 910800 -389.09679 -389.09679 -47.205848 6.0178914 -2.6042845 -145.03115 -389.09679 0 910900 -389.10014 -389.10014 -15.247425 -8.9923355 -20.121015 -16.628924 -389.10014 0 911000 -389.10016 -389.10016 0.9752431 1.3994807 2.8576878 -1.3314392 -389.10016 0 911100 -389.10016 -389.10016 0.56590747 0.62758154 0.50327979 0.56686109 -389.10016 0 911200 -389.10016 -389.10016 -0.00048219883 0.00019876988 -0.0006937059 -0.00095166046 -389.10016 0 911300 -389.10016 -389.10016 1.4903303e-05 1.8518334e-06 1.2951994e-05 2.9906081e-05 -389.10016 0 911400 -389.10016 -389.10016 -3.9886784e-08 -5.435778e-08 -6.3187577e-08 -2.1149959e-09 -389.10016 0 911482 -389.10016 -389.10016 7.7158004e-09 1.9346094e-08 4.903511e-09 -1.1022043e-09 -389.10016 0 Loop time of 0.724243 on 1 procs for 689 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091539304 -389.100161341 -389.100161341 Force two-norm initial, final = 0.749072 2.45679e-11 Force max component initial, final = 0.632352 2.33807e-11 Final line search alpha, max atom move = 1 2.33807e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60226 | 0.60226 | 0.60226 | 0.0 | 83.16 Neigh | 0.037459 | 0.037459 | 0.037459 | 0.0 | 5.17 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 2.99 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.09 Other | | 0.06214 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 911482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911482 -389.03409 -389.03409 354.34984 258.19252 196.94938 607.90762 -389.03409 0 911500 -389.04275 -389.04275 76.266063 191.56341 25.018332 12.216442 -389.04275 0 911600 -389.04503 -389.04503 -17.473936 -27.466948 2.6181108 -27.572971 -389.04503 0 911700 -389.04514 -389.04514 3.1561717 -1.6483741 7.435158 3.6817312 -389.04514 0 911800 -389.04517 -389.04517 2.6463697 4.469341 5.9938629 -2.5240947 -389.04517 0 911900 -389.04519 -389.04519 -0.45645127 -2.0703194 0.36708144 0.33388413 -389.04519 0 912000 -389.0452 -389.0452 0.04592637 0.12613239 0.046896788 -0.035250072 -389.0452 0 912100 -389.0452 -389.0452 0.023611701 0.017380343 0.03046157 0.02299319 -389.0452 0 912197 -389.0452 -389.0452 -1.6113245e-05 0.00030132178 0.00087255008 -0.0012222116 -389.0452 0 Loop time of 0.804461 on 1 procs for 715 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 = -389.034090927 -389.045196038 -389.045196038 Force two-norm initial, final = 0.870345 1.93252e-06 Force max component initial, final = 0.734566 1.4769e-06 Final line search alpha, max atom move = 1 1.4769e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61711 | 0.61711 | 0.61711 | 0.0 | 76.71 Neigh | 0.097766 | 0.097766 | 0.097766 | 0.0 | 12.15 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 3.26 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Other | | 0.06253 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 223 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912197 -388.99902 -388.99902 386.82759 320.32097 187.68048 652.48133 -388.99902 0 912200 -388.99982 -388.99982 643.02786 614.55769 639.03645 675.48945 -388.99982 0 912300 -389.01087 -389.01087 24.597649 19.754627 28.844293 25.194026 -389.01087 0 912400 -389.01101 -389.01101 1.1189855 -2.0216852 2.8865188 2.492123 -389.01101 0 912500 -389.01101 -389.01101 2.2661254 3.863438 1.7372989 1.1976393 -389.01101 0 912600 -389.01102 -389.01102 0.0075540963 -0.035379124 0.050146712 0.0078947017 -389.01102 0 912700 -389.01102 -389.01102 0.14764936 0.19698041 0.20451622 0.041451444 -389.01102 0 912800 -389.01102 -389.01102 0.044081936 -0.01805058 0.014046474 0.13624991 -389.01102 0 912900 -389.01102 -389.01102 0.0040676153 0.011295964 0.011479617 -0.010572735 -389.01102 0 913000 -389.01102 -389.01102 -6.5088219e-06 -0.00042488199 4.9277726e-05 0.0003560778 -389.01102 0 913100 -389.01102 -389.01102 1.9041855e-07 -4.9619229e-06 2.6631797e-06 2.8699988e-06 -389.01102 0 913200 -389.01102 -389.01102 -1.4992832e-08 -2.8755732e-08 4.1355897e-10 -1.6636322e-08 -389.01102 0 913265 -389.01102 -389.01102 -4.3213182e-09 3.504289e-09 -5.1186968e-09 -1.1349547e-08 -389.01102 0 Loop time of 1.21569 on 1 procs for 1068 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999019642 -389.011017218 -389.011017218 Force two-norm initial, final = 0.941358 1.57833e-11 Force max component initial, final = 0.789124 1.37268e-11 Final line search alpha, max atom move = 1 1.37268e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 85.38 Neigh | 0.032913 | 0.032913 | 0.032913 | 0.0 | 2.71 Comm | 0.035644 | 0.035644 | 0.035644 | 0.0 | 2.93 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.10 Other | | 0.1077 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 913265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913265 -389.01187 -389.01187 -24.247669 -7.2609605 -23.190735 -42.291312 -389.01187 0 913300 -389.0119 -389.0119 2.2872299 5.7400926 1.3422503 -0.22065311 -389.0119 0 913400 -389.0119 -389.0119 0.71452191 1.1314101 -1.5295373 2.541693 -389.0119 0 913500 -389.0119 -389.0119 0.67445529 1.0930717 0.95739575 -0.027101616 -389.0119 0 913600 -389.01191 -389.01191 0.1455803 -0.2437544 0.2143019 0.4661934 -389.01191 0 913700 -389.01191 -389.01191 0.00022527388 -0.0042500188 0.019481947 -0.014556106 -389.01191 0 913800 -389.01191 -389.01191 -0.00025326629 -0.00018529989 -0.00022434412 -0.00035015486 -389.01191 0 913823 -389.01191 -389.01191 0.0001895248 0.00049615539 0.00035485972 -0.00028244071 -389.01191 0 Loop time of 0.584216 on 1 procs for 558 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011869357 -389.011905187 -389.011905187 Force two-norm initial, final = 0.060187 8.16299e-07 Force max component initial, final = 0.0511969 6.0059e-07 Final line search alpha, max atom move = 1 6.0059e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50753 | 0.50753 | 0.50753 | 0.0 | 86.87 Neigh | 0.0068722 | 0.0068722 | 0.0068722 | 0.0 | 1.18 Comm | 0.016395 | 0.016395 | 0.016395 | 0.0 | 2.81 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.10 Other | | 0.05272 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 913823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913823 -388.98798 -388.98798 385.76259 355.36216 161.60461 640.32101 -388.98798 0 913900 -388.99816 -388.99816 -5.4143953 -40.703991 23.825909 0.63489663 -388.99816 0 914000 -388.99851 -388.99851 -2.3141988 -1.2926668 -2.2992727 -3.350657 -388.99851 0 914100 -388.99852 -388.99852 -1.551506 -1.4575381 -0.56480732 -2.6321726 -388.99852 0 914200 -388.99852 -388.99852 0.057434337 0.25765144 0.15206266 -0.23741109 -388.99852 0 914300 -388.99852 -388.99852 0.039939595 -0.24256252 0.11674306 0.24563825 -388.99852 0 914400 -388.99852 -388.99852 -0.0055605886 0.0508305 -0.22567593 0.15816366 -388.99852 0 914500 -388.99852 -388.99852 0.062191699 0.018228831 0.10967779 0.058668475 -388.99852 0 914565 -388.99852 -388.99852 -0.026727577 -0.025076288 -0.024413195 -0.030693247 -388.99852 0 Loop time of 0.782775 on 1 procs for 742 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987984014 -388.99852167 -388.99852167 Force two-norm initial, final = 0.935247 7.02449e-05 Force max component initial, final = 0.775113 3.71553e-05 Final line search alpha, max atom move = 1 3.71553e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63487 | 0.63487 | 0.63487 | 0.0 | 81.10 Neigh | 0.059138 | 0.059138 | 0.059138 | 0.0 | 7.55 Comm | 0.023791 | 0.023791 | 0.023791 | 0.0 | 3.04 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.10 Other | | 0.06409 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914565 -388.99496 -388.99496 356.37328 358.03806 129.44155 581.64022 -388.99496 0 914600 -389.0019 -389.0019 26.606656 29.010709 21.053192 29.756068 -389.0019 0 914700 -389.00259 -389.00259 -5.0605303 -2.2987542 -8.2050709 -4.6777657 -389.00259 0 914800 -389.00261 -389.00261 -0.10503252 -0.47349022 0.010644156 0.1477485 -389.00261 0 914900 -389.00261 -389.00261 0.0010277346 0.0012347844 0.0019739779 -0.00012555855 -389.00261 0 915000 -389.00261 -389.00261 -6.1065485e-05 1.0422243e-05 -0.00015527907 -3.8339625e-05 -389.00261 0 915100 -389.00261 -389.00261 -2.6955138e-09 2.1175049e-08 -2.0215856e-08 -9.0457347e-09 -389.00261 0 915178 -389.00261 -389.00261 1.7319309e-09 -5.7699819e-09 5.8527978e-10 1.0380495e-08 -389.00261 0 Loop time of 0.640453 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994955569 -389.00260562 -389.00260562 Force two-norm initial, final = 0.863151 2.87687e-11 Force max component initial, final = 0.704717 1.25773e-11 Final line search alpha, max atom move = 1 1.25773e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53716 | 0.53716 | 0.53716 | 0.0 | 83.87 Neigh | 0.029047 | 0.029047 | 0.029047 | 0.0 | 4.54 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 2.98 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05443 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 915178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915178 -389.01246 -389.01246 303.2458 327.45602 94.704527 487.57685 -389.01246 0 915200 -389.01626 -389.01626 -8.2014183 -8.8499129 -9.7236394 -6.0307026 -389.01626 0 915300 -389.01713 -389.01713 -0.26260035 10.997309 -4.4263655 -7.3587447 -389.01713 0 915400 -389.01714 -389.01714 5.3907636 1.0802198 7.44184 7.6502309 -389.01714 0 915500 -389.01715 -389.01715 0.56109298 4.7375641 -2.7354955 -0.31878958 -389.01715 0 915600 -389.01715 -389.01715 -0.13936096 -0.22007275 -0.040054786 -0.15795534 -389.01715 0 915700 -389.01715 -389.01715 -0.01676828 -0.033382695 0.0045866797 -0.021508826 -389.01715 0 915800 -389.01715 -389.01715 -0.004677772 -0.00075246002 -0.0051889702 -0.0080918858 -389.01715 0 915900 -389.01715 -389.01715 -0.0086057332 -0.016951187 -0.0026129043 -0.0062531085 -389.01715 0 916000 -389.01715 -389.01715 -8.1860033e-07 -6.2448447e-06 6.3910689e-06 -2.6020252e-06 -389.01715 0 916100 -389.01715 -389.01715 3.9741846e-07 2.9572566e-07 5.3479336e-07 3.6173635e-07 -389.01715 0 916142 -389.01715 -389.01715 6.8668343e-09 5.9755966e-10 1.1182494e-08 8.8204496e-09 -389.01715 0 Loop time of 0.958262 on 1 procs for 964 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 = -389.012462863 -389.017149941 -389.017149941 Force two-norm initial, final = 0.736347 1.9918e-11 Force max component initial, final = 0.591198 1.35697e-11 Final line search alpha, max atom move = 1 1.35697e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82316 | 0.82316 | 0.82316 | 0.0 | 85.90 Neigh | 0.022291 | 0.022291 | 0.022291 | 0.0 | 2.33 Comm | 0.028409 | 0.028409 | 0.028409 | 0.0 | 2.96 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.09 Other | | 0.08329 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 916142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916142 -389.03287 -389.03287 236.34455 272.15872 61.728471 375.14646 -389.03287 0 916200 -389.03524 -389.03524 -0.29867587 1.5203922 0.92292305 -3.3393428 -389.03524 0 916300 -389.03533 -389.03533 2.2783948 1.7239861 4.0185828 1.0926156 -389.03533 0 916400 -389.03533 -389.03533 0.066844392 0.20300236 0.037494744 -0.039963928 -389.03533 0 916500 -389.03533 -389.03533 -0.066381334 -0.051667471 -0.094527851 -0.052948681 -389.03533 0 916600 -389.03533 -389.03533 0.0002883906 0.007613331 -0.0016387733 -0.0051093859 -389.03533 0 916700 -389.03533 -389.03533 -0.0019188944 -0.001254067 -0.0026374416 -0.0018651745 -389.03533 0 916800 -389.03533 -389.03533 -4.5944139e-05 -5.2550174e-05 -3.0323053e-05 -5.495919e-05 -389.03533 0 916900 -389.03533 -389.03533 1.5916947e-07 -1.3915036e-05 1.1994347e-06 1.319311e-05 -389.03533 0 916961 -389.03533 -389.03533 8.3551888e-08 2.2805249e-08 1.0721833e-07 1.2063208e-07 -389.03533 0 Loop time of 0.827279 on 1 procs for 819 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032867277 -389.035327774 -389.035327774 Force two-norm initial, final = 0.577478 1.98155e-10 Force max component initial, final = 0.455138 1.46357e-10 Final line search alpha, max atom move = 1 1.46357e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69891 | 0.69891 | 0.69891 | 0.0 | 84.48 Neigh | 0.033691 | 0.033691 | 0.033691 | 0.0 | 4.07 Comm | 0.024015 | 0.024015 | 0.024015 | 0.0 | 2.90 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.10 Other | | 0.0697 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19390 ave 19390 max 19390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19390 Ave neighs/atom = 167.155 Neighbor list builds = 78 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 : 916961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916961 -389.05064 -389.05064 163.01551 201.40772 32.302317 255.3365 -389.05064 0 917000 -389.05159 -389.05159 -0.8259587 -6.594623 5.3446313 -1.2278844 -389.05159 0 917100 -389.0517 -389.0517 -0.38652346 -0.66678537 0.027728932 -0.52051393 -389.0517 0 917200 -389.0517 -389.0517 0.3379253 0.34954405 0.31300915 0.3512227 -389.0517 0 917300 -389.0517 -389.0517 -0.016093567 -0.019287051 -0.017085905 -0.011907746 -389.0517 0 917400 -389.0517 -389.0517 0.011893222 0.014562975 0.017777727 0.0033389635 -389.0517 0 917500 -389.0517 -389.0517 -0.00013850126 2.2323354e-05 -0.00013325227 -0.00030457487 -389.0517 0 917600 -389.0517 -389.0517 -7.794793e-09 -4.0801303e-08 9.4817848e-09 7.9351393e-09 -389.0517 0 917700 -389.0517 -389.0517 4.6112486e-09 4.5633793e-09 2.3924613e-09 6.8779053e-09 -389.0517 0 917800 -389.0517 -389.0517 -3.0991861e-09 -3.6649236e-09 -5.2176668e-09 -4.1496798e-10 -389.0517 0 917802 -389.0517 -389.0517 5.32266e-09 5.4056057e-09 6.5554561e-09 4.0069181e-09 -389.0517 0 Loop time of 0.830683 on 1 procs for 841 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050642552 -389.051698039 -389.051698039 Force two-norm initial, final = 0.403112 1.17396e-11 Force max component initial, final = 0.309909 7.9597e-12 Final line search alpha, max atom move = 1 7.9597e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71662 | 0.71662 | 0.71662 | 0.0 | 86.27 Neigh | 0.017722 | 0.017722 | 0.017722 | 0.0 | 2.13 Comm | 0.023439 | 0.023439 | 0.023439 | 0.0 | 2.82 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.10 Other | | 0.07194 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 917802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917802 -389.06217 -389.06217 91.432287 126.01534 6.9198974 141.36163 -389.06217 0 917900 -389.06248 -389.06248 0.37185173 1.1058594 1.3647797 -1.355084 -389.06248 0 918000 -389.06248 -389.06248 0.41484762 0.11673973 0.29312851 0.83467461 -389.06248 0 918100 -389.06248 -389.06248 -0.044172157 0.0020473355 -0.39151724 0.25695343 -389.06248 0 918200 -389.06248 -389.06248 -0.0013176074 0.014589514 -0.045078782 0.026536446 -389.06248 0 918300 -389.06248 -389.06248 -0.00092466724 -0.00081893891 -0.0020421205 8.7057701e-05 -389.06248 0 918400 -389.06248 -389.06248 -2.2189268e-05 -2.9056892e-05 -7.8790499e-06 -2.9631863e-05 -389.06248 0 918500 -389.06248 -389.06248 2.0574934e-06 3.0336257e-06 1.7919229e-06 1.3469314e-06 -389.06248 0 918600 -389.06248 -389.06248 -1.892849e-08 -1.6618348e-08 -2.4089807e-08 -1.6077316e-08 -389.06248 0 918601 -389.06248 -389.06248 9.5603917e-09 1.7009604e-08 -9.0755214e-09 2.0747093e-08 -389.06248 0 Loop time of 0.83072 on 1 procs for 799 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062167302 -389.062481149 -389.062481149 Force two-norm initial, final = 0.233423 4.22132e-11 Force max component initial, final = 0.171619 2.51883e-11 Final line search alpha, max atom move = 1 2.51883e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70457 | 0.70457 | 0.70457 | 0.0 | 84.81 Neigh | 0.028561 | 0.028561 | 0.028561 | 0.0 | 3.44 Comm | 0.02463 | 0.02463 | 0.02463 | 0.0 | 2.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.11 Other | | 0.07186 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 918601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918601 -389.0655 -389.0655 23.567219 50.357256 -15.643332 35.987733 -389.0655 0 918700 -389.06552 -389.06552 0.093492937 -0.92889483 -0.18993002 1.3993037 -389.06552 0 918800 -389.06552 -389.06552 -0.046766611 0.1051714 -0.26976501 0.02429377 -389.06552 0 918900 -389.06552 -389.06552 0.059753685 0.063611142 0.054294527 0.061355385 -389.06552 0 919000 -389.06552 -389.06552 0.0032518481 0.0020096188 0.0072942499 0.00045167542 -389.06552 0 919100 -389.06552 -389.06552 0.0001149828 0.00014619103 0.00010528739 9.3469989e-05 -389.06552 0 919175 -389.06552 -389.06552 -7.3925291e-08 -8.7173337e-08 -6.9466546e-08 -6.5135989e-08 -389.06552 0 Loop time of 0.550336 on 1 procs for 574 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065500096 -389.065521917 -389.065521917 Force two-norm initial, final = 0.0781597 2.30448e-10 Force max component initial, final = 0.0611447 1.05845e-10 Final line search alpha, max atom move = 1 1.05845e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48349 | 0.48349 | 0.48349 | 0.0 | 87.85 Neigh | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.37 Comm | 0.015299 | 0.015299 | 0.015299 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.10 Other | | 0.0489 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 919175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919175 -389.06006 -389.06006 -42.425899 -25.193771 -37.130047 -64.953879 -389.06006 0 919200 -389.06012 -389.06012 4.207283 5.4627689 1.1297806 6.0292995 -389.06012 0 919300 -389.06012 -389.06012 0.083808223 0.079915687 0.14103865 0.03047033 -389.06012 0 919400 -389.06012 -389.06012 0.00044232178 0.00022792877 0.0014245082 -0.00032547165 -389.06012 0 919500 -389.06012 -389.06012 9.7775437e-06 0.00034501999 0.00013988024 -0.0004555676 -389.06012 0 919600 -389.06012 -389.06012 7.7898581e-08 -5.3635438e-07 -5.6325321e-07 1.3333033e-06 -389.06012 0 919700 -389.06012 -389.06012 -1.23614e-08 -1.3339724e-08 -8.7839627e-09 -1.4960513e-08 -389.06012 0 919714 -389.06012 -389.06012 2.1254223e-10 2.6165407e-10 1.8373248e-10 1.9224014e-10 -389.06012 0 Loop time of 0.557717 on 1 procs for 539 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060058829 -389.060124224 -389.060124224 Force two-norm initial, final = 0.0975444 2.37707e-12 Force max component initial, final = 0.078871 5.14502e-13 Final line search alpha, max atom move = 1 5.14502e-13 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47903 | 0.47903 | 0.47903 | 0.0 | 85.89 Neigh | 0.014074 | 0.014074 | 0.014074 | 0.0 | 2.52 Comm | 0.015839 | 0.015839 | 0.015839 | 0.0 | 2.84 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.04815 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 919714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919714 -389.04656 -389.04656 -108.54964 -100.51208 -59.266264 -165.87058 -389.04656 0 919800 -389.047 -389.047 -5.2838487 -5.2114286 -8.5198679 -2.1202497 -389.047 0 919900 -389.04701 -389.04701 0.2534201 0.35238427 0.51823777 -0.11036175 -389.04701 0 920000 -389.04701 -389.04701 0.47267343 -0.22827199 0.78353374 0.86275855 -389.04701 0 920100 -389.04701 -389.04701 -0.0038738496 -0.0079868514 -0.081156761 0.077522064 -389.04701 0 920200 -389.04701 -389.04701 0.00017094982 6.7085944e-05 0.00030407072 0.00014169278 -389.04701 0 920300 -389.04701 -389.04701 1.8684111e-05 -0.00010035791 0.00015714333 -7.3308712e-07 -389.04701 0 920332 -389.04701 -389.04701 1.5793283e-05 1.8288472e-05 1.1194469e-05 1.7896907e-05 -389.04701 0 Loop time of 0.652627 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046560956 -389.047007451 -389.047007451 Force two-norm initial, final = 0.250517 3.44964e-08 Force max component initial, final = 0.201397 2.22025e-08 Final line search alpha, max atom move = 1 2.22025e-08 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55312 | 0.55312 | 0.55312 | 0.0 | 84.75 Neigh | 0.023195 | 0.023195 | 0.023195 | 0.0 | 3.55 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 2.94 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.10 Other | | 0.05636 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 920332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920332 -389.02714 -389.02714 -176.86552 -175.47256 -83.804004 -271.32 -389.02714 0 920400 -389.02839 -389.02839 28.355458 27.9072 11.343875 45.815299 -389.02839 0 920500 -389.02842 -389.02842 -1.1808931 -1.2893115 -2.4941744 0.24080659 -389.02842 0 920600 -389.02842 -389.02842 0.033268548 0.041810192 0.032218517 0.025776934 -389.02842 0 920700 -389.02842 -389.02842 -0.0013403065 -0.003740493 -0.011027012 0.010746586 -389.02842 0 920800 -389.02842 -389.02842 9.5523921e-06 -5.6851913e-06 1.7729638e-05 1.661273e-05 -389.02842 0 920900 -389.02842 -389.02842 4.9504366e-08 1.5608112e-08 4.402412e-08 8.8880865e-08 -389.02842 0 920997 -389.02842 -389.02842 -2.9312181e-09 3.6959989e-10 -4.5995416e-09 -4.5637127e-09 -389.02842 0 Loop time of 0.705915 on 1 procs for 665 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027135277 -389.028421832 -389.028421832 Force two-norm initial, final = 0.412225 9.13624e-12 Force max component initial, final = 0.329374 5.58165e-12 Final line search alpha, max atom move = 1 5.58165e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59118 | 0.59118 | 0.59118 | 0.0 | 83.75 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 4.49 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 2.94 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.09 Other | | 0.06148 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 920997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920997 -389.00561 -389.00561 -248.02188 -248.09352 -111.78585 -384.18627 -389.00561 0 921000 -389.00577 -389.00577 224.25027 241.31132 116.80836 314.63112 -389.00577 0 921100 -389.00841 -389.00841 2.3402221 -18.912189 6.8450569 19.087799 -389.00841 0 921200 -389.00846 -389.00846 -0.68247647 -0.16200841 -0.44702944 -1.4383916 -389.00846 0 921300 -389.00846 -389.00846 -0.00055394711 -0.0071999281 -0.00030496721 0.005843054 -389.00846 0 921400 -389.00846 -389.00846 0.00015213938 -0.0011078101 -0.00029115404 0.0018553823 -389.00846 0 921500 -389.00846 -389.00846 1.131893e-06 3.4788289e-05 -1.3308799e-05 -1.8083811e-05 -389.00846 0 921600 -389.00846 -389.00846 3.6085148e-09 5.3380528e-09 6.3843767e-09 -8.9688493e-10 -389.00846 0 921635 -389.00846 -389.00846 2.0789943e-09 2.1907938e-09 1.6474139e-09 2.3987751e-09 -389.00846 0 Loop time of 0.676129 on 1 procs for 638 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005608987 -389.008458758 -389.008458758 Force two-norm initial, final = 0.581432 5.73149e-12 Force max component initial, final = 0.466246 2.91106e-12 Final line search alpha, max atom move = 1 2.91106e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55369 | 0.55369 | 0.55369 | 0.0 | 81.89 Neigh | 0.043142 | 0.043142 | 0.043142 | 0.0 | 6.38 Comm | 0.021138 | 0.021138 | 0.021138 | 0.0 | 3.13 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05745 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 90 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 : 921635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921635 -388.98803 -388.98803 -319.38114 -311.94043 -142.60218 -503.60081 -388.98803 0 921700 -388.99326 -388.99326 15.511485 16.898256 16.724571 12.911629 -388.99326 0 921800 -388.99352 -388.99352 -38.10013 -65.618946 -25.09806 -23.583382 -388.99352 0 921900 -388.99354 -388.99354 0.16344142 0.13737093 0.1682134 0.18473993 -388.99354 0 922000 -388.99354 -388.99354 0.24611128 0.14438333 0.21820516 0.37574536 -388.99354 0 922100 -388.99354 -388.99354 0.016352521 -0.016656821 0.039356789 0.026357595 -388.99354 0 922200 -388.99354 -388.99354 0.00028263422 0.0033176943 -0.0037209515 0.0012511598 -388.99354 0 922300 -388.99354 -388.99354 1.4370742e-05 -4.6803959e-05 -5.4379349e-05 0.00014429553 -388.99354 0 922400 -388.99354 -388.99354 3.1420524e-06 5.2717715e-06 2.7158723e-06 1.4385133e-06 -388.99354 0 922479 -388.99354 -388.99354 1.6109873e-09 1.7538643e-10 9.524859e-09 -4.8672837e-09 -388.99354 0 Loop time of 0.861461 on 1 procs for 844 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988025112 -388.993537137 -388.993537137 Force two-norm initial, final = 0.752908 1.5557e-11 Force max component initial, final = 0.610874 1.15444e-11 Final line search alpha, max atom move = 1 1.15444e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71846 | 0.71846 | 0.71846 | 0.0 | 83.40 Neigh | 0.045496 | 0.045496 | 0.045496 | 0.0 | 5.28 Comm | 0.025668 | 0.025668 | 0.025668 | 0.0 | 2.98 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.07091 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922479 -388.98316 -388.98316 -385.96625 -358.52197 -174.60184 -624.77495 -388.98316 0 922500 -388.99035 -388.99035 -13.189598 -67.747185 -57.012624 85.191015 -388.99035 0 922600 -388.99248 -388.99248 57.52765 90.498415 -23.421222 105.50576 -388.99248 0 922700 -388.99266 -388.99266 -0.23307124 -0.4531428 -0.11311851 -0.13295243 -388.99266 0 922800 -388.99266 -388.99266 0.52336383 -0.02763865 1.1285931 0.46913704 -388.99266 0 922900 -388.99266 -388.99266 0.0038296189 0.075181976 -0.11095157 0.04725845 -388.99266 0 923000 -388.99266 -388.99266 0.0025104881 0.0023007487 0.0048151219 0.00041559391 -388.99266 0 923100 -388.99266 -388.99266 2.7111819e-05 6.4062716e-05 5.4655164e-06 1.1807224e-05 -388.99266 0 923200 -388.99266 -388.99266 2.3460657e-06 1.6739722e-06 4.1141733e-06 1.2500514e-06 -388.99266 0 923294 -388.99266 -388.99266 3.511414e-09 2.2569498e-08 2.8839826e-09 -1.4919239e-08 -388.99266 0 Loop time of 0.960647 on 1 procs for 815 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.983158575 -388.992659602 -388.992659602 Force two-norm initial, final = 0.91684 4.85576e-11 Force max component initial, final = 0.75733 2.73348e-11 Final line search alpha, max atom move = 1 2.73348e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79336 | 0.79336 | 0.79336 | 0.0 | 82.59 Neigh | 0.055514 | 0.055514 | 0.055514 | 0.0 | 5.78 Comm | 0.029164 | 0.029164 | 0.029164 | 0.0 | 3.04 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.10 Other | | 0.08151 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 117 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 : 923294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923294 -389.00199 -389.00199 -439.90679 -378.77371 -204.63359 -736.31307 -389.00199 0 923300 -389.0087 -389.0087 -290.09925 -240.93587 -434.14065 -195.22122 -389.0087 0 923400 -389.01567 -389.01567 -10.788093 -18.343432 -20.741126 6.7202776 -389.01567 0 923500 -389.01601 -389.01601 0.12223975 1.0815415 0.027310972 -0.74213318 -389.01601 0 923600 -389.01602 -389.01602 0.22532668 0.31432205 0.23023526 0.13142272 -389.01602 0 923700 -389.01602 -389.01602 -0.0025812801 -0.049719557 0.033403234 0.0085724835 -389.01602 0 923717 -389.01602 -389.01602 0.094600063 0.089406195 0.089593259 0.10480074 -389.01602 0 Loop time of 0.441108 on 1 procs for 423 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001985564 -389.016015606 -389.016015606 Force two-norm initial, final = 1.05659 0.000199879 Force max component initial, final = 0.89168 0.000126921 Final line search alpha, max atom move = 1 0.000126921 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35943 | 0.35943 | 0.35943 | 0.0 | 81.48 Neigh | 0.032829 | 0.032829 | 0.032829 | 0.0 | 7.44 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.00 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.10 Other | | 0.03508 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 923717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923717 -389.05353 -389.05353 -466.56451 -362.64123 -224.91249 -812.1398 -389.05353 0 923800 -389.06922 -389.06922 15.961105 12.92878 -10.687192 45.641726 -389.06922 0 923900 -389.07009 -389.07009 -1.0267537 -5.2130991 -1.9667435 4.0995816 -389.07009 0 924000 -389.07011 -389.07011 0.55602871 -0.15214184 -1.0087172 2.8289452 -389.07011 0 924100 -389.07011 -389.07011 -0.77876929 -0.725556 -0.98279675 -0.62795513 -389.07011 0 924200 -389.07011 -389.07011 -0.021373224 -0.23358584 0.12531183 0.044154338 -389.07011 0 924300 -389.07011 -389.07011 0.0019937266 0.0020493927 0.0025224782 0.001409309 -389.07011 0 924400 -389.07011 -389.07011 5.1283861e-05 -5.5185593e-05 3.914836e-05 0.00016988882 -389.07011 0 924446 -389.07011 -389.07011 -7.11152e-09 -2.6676869e-07 -2.6108487e-07 5.0651901e-07 -389.07011 0 Loop time of 0.759551 on 1 procs for 729 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 = -389.053532763 -389.070107953 -389.070107953 Force two-norm initial, final = 1.13835 3.63972e-09 Force max component initial, final = 0.982349 8.36821e-10 Final line search alpha, max atom move = 1 8.36821e-10 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62585 | 0.62585 | 0.62585 | 0.0 | 82.40 Neigh | 0.049695 | 0.049695 | 0.049695 | 0.0 | 6.54 Comm | 0.022571 | 0.022571 | 0.022571 | 0.0 | 2.97 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.09 Other | | 0.06059 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 109 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 : 924446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924446 -389.13708 -389.13708 -454.45092 -310.71396 -226.92389 -825.71491 -389.13708 0 924500 -389.15078 -389.15078 -91.360459 22.224531 -168.02932 -128.27659 -389.15078 0 924600 -389.15237 -389.15237 -25.658248 -30.161534 -32.760397 -14.052811 -389.15237 0 924700 -389.1524 -389.1524 0.046841291 0.82511624 2.719899 -3.4044913 -389.1524 0 924800 -389.1524 -389.1524 1.3179218 1.1807899 2.1217124 0.65126308 -389.1524 0 924900 -389.15241 -389.15241 0.16414993 0.23513685 -0.039188876 0.29650182 -389.15241 0 925000 -389.15241 -389.15241 0.034573837 0.050551404 -0.01401963 0.067189736 -389.15241 0 925100 -389.15241 -389.15241 0.0070352804 -0.0044891283 0.048667155 -0.023072185 -389.15241 0 925200 -389.15241 -389.15241 0.014058047 0.037548384 -0.016589934 0.02121569 -389.15241 0 925300 -389.15241 -389.15241 0.00040185193 0.00031309033 0.00047376315 0.0004187023 -389.15241 0 925400 -389.15241 -389.15241 2.0315432e-05 3.540577e-05 -8.1872428e-06 3.372777e-05 -389.15241 0 925500 -389.15241 -389.15241 6.9707209e-07 1.2105707e-06 6.6037925e-08 8.1460768e-07 -389.15241 0 925597 -389.15241 -389.15241 5.2675663e-10 9.0991342e-10 4.1604866e-10 2.5430782e-10 -389.15241 0 Loop time of 1.20718 on 1 procs for 1151 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 = -389.137075024 -389.152405414 -389.152405414 Force two-norm initial, final = 1.13202 7.02874e-12 Force max component initial, final = 0.997536 1.86904e-12 Final line search alpha, max atom move = 1 1.86904e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 82.96 Neigh | 0.070186 | 0.070186 | 0.070186 | 0.0 | 5.81 Comm | 0.035808 | 0.035808 | 0.035808 | 0.0 | 2.97 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.10 Other | | 0.09834 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925597 -389.24054 -389.24054 -408.83464 -241.35201 -209.29457 -775.85734 -389.24054 0 925600 -389.24137 -389.24137 536.91859 396.69868 367.50256 846.55453 -389.24137 0 925700 -389.25216 -389.25216 14.614004 -13.354045 13.724814 43.471245 -389.25216 0 925800 -389.25225 -389.25225 1.8680967 5.3094454 5.5848542 -5.2900094 -389.25225 0 925900 -389.25225 -389.25225 -0.32914447 -0.90994262 -0.1189466 0.041455804 -389.25225 0 926000 -389.25225 -389.25225 -0.43770391 -0.56355854 0.33784957 -1.0874028 -389.25225 0 926100 -389.25225 -389.25225 -0.076913006 -0.064987416 -0.096585679 -0.069165923 -389.25225 0 926200 -389.25225 -389.25225 -0.17284117 0.0088786448 -0.19962727 -0.32777489 -389.25225 0 926300 -389.25225 -389.25225 -0.016628153 -0.082394905 -0.2382149 0.27072534 -389.25225 0 926400 -389.25225 -389.25225 -0.011523923 -0.0092834897 -0.013310624 -0.011977655 -389.25225 0 926500 -389.25225 -389.25225 -0.00074907854 -0.00043347936 -0.00095007909 -0.00086367716 -389.25225 0 926600 -389.25225 -389.25225 -3.1629347e-05 2.3620439e-05 -7.1513386e-05 -4.6995094e-05 -389.25225 0 926676 -389.25225 -389.25225 4.6850192e-07 8.3249519e-07 -1.4840207e-06 2.0570313e-06 -389.25225 0 Loop time of 1.13669 on 1 procs for 1079 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240543979 -389.252247949 -389.252247949 Force two-norm initial, final = 1.04364 3.91872e-09 Force max component initial, final = 0.936278 2.48291e-09 Final line search alpha, max atom move = 1 2.48291e-09 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94396 | 0.94396 | 0.94396 | 0.0 | 83.05 Neigh | 0.062539 | 0.062539 | 0.062539 | 0.0 | 5.50 Comm | 0.034043 | 0.034043 | 0.034043 | 0.0 | 2.99 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.09 Other | | 0.09485 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 131 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926676 -389.34844 -389.34844 -346.80859 -178.09268 -178.33302 -684.00007 -389.34844 0 926700 -389.35481 -389.35481 -12.071675 -6.2860013 5.4202269 -35.34925 -389.35481 0 926800 -389.35627 -389.35627 -12.046208 -10.460252 -11.062806 -14.615566 -389.35627 0 926900 -389.35631 -389.35631 -0.44278469 -1.0674636 0.2742684 -0.53515889 -389.35631 0 927000 -389.35631 -389.35631 -0.46938141 -1.2649184 -0.68680105 0.54357526 -389.35631 0 927100 -389.35631 -389.35631 -0.76860348 -0.57296725 -1.0035026 -0.72934059 -389.35631 0 927200 -389.35631 -389.35631 -0.33278903 -0.34908768 -0.14478156 -0.50449784 -389.35631 0 927300 -389.35631 -389.35631 -0.18116785 -0.40144014 -0.14510006 0.0030366506 -389.35631 0 927400 -389.35631 -389.35631 -0.052003004 -0.3916765 0.078120768 0.15754672 -389.35631 0 927500 -389.35631 -389.35631 0.0048555377 0.0041744425 0.0051390321 0.0052531384 -389.35631 0 927600 -389.35631 -389.35631 -8.2562686e-05 -0.00029021098 -6.6630751e-05 0.00010915367 -389.35631 0 927700 -389.35631 -389.35631 3.4799754e-08 -1.7285525e-06 1.0220084e-06 8.1094333e-07 -389.35631 0 927800 -389.35631 -389.35631 8.383504e-08 5.9011639e-08 1.269868e-07 6.550668e-08 -389.35631 0 927833 -389.35631 -389.35631 -4.4585933e-09 -5.4592096e-09 -3.0236376e-09 -4.8929327e-09 -389.35631 0 Loop time of 1.22661 on 1 procs for 1157 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34844461 -389.356307636 -389.356307636 Force two-norm initial, final = 0.906649 1.82622e-11 Force max component initial, final = 0.824717 6.57648e-12 Final line search alpha, max atom move = 1 6.57648e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 83.59 Neigh | 0.06304 | 0.06304 | 0.06304 | 0.0 | 5.14 Comm | 0.035883 | 0.035883 | 0.035883 | 0.0 | 2.93 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.09 Other | | 0.101 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 137 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927833 -389.44803 -389.44803 -283.20885 -135.69301 -141.12531 -572.80823 -389.44803 0 927900 -389.45267 -389.45267 -9.592225 -9.1963402 -15.860104 -3.7202305 -389.45267 0 928000 -389.45283 -389.45283 -1.0330889 0.27368637 -0.46979297 -2.9031602 -389.45283 0 928100 -389.45284 -389.45284 -0.10717574 -0.42600668 -0.43810726 0.54258673 -389.45284 0 928200 -389.45284 -389.45284 0.0033739728 -0.0095826986 0.0038001239 0.015904493 -389.45284 0 928300 -389.45284 -389.45284 6.2280467e-05 5.1000049e-05 7.7196815e-05 5.8644538e-05 -389.45284 0 928338 -389.45284 -389.45284 2.4217948e-07 -2.4456857e-06 3.8941826e-06 -7.2195844e-07 -389.45284 0 Loop time of 0.566286 on 1 procs for 505 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448028086 -389.452837854 -389.452837854 Force two-norm initial, final = 0.751915 1.21351e-08 Force max component initial, final = 0.69021 4.6901e-09 Final line search alpha, max atom move = 1 4.6901e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44977 | 0.44977 | 0.44977 | 0.0 | 79.43 Neigh | 0.052887 | 0.052887 | 0.052887 | 0.0 | 9.34 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 3.14 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.09 Other | | 0.04524 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928338 -389.53074 -389.53074 -225.43629 -117.8228 -102.57107 -455.91498 -389.53074 0 928400 -389.53334 -389.53334 3.6542729 -6.7491869 11.374256 6.33775 -389.53334 0 928500 -389.53341 -389.53341 -2.6451311 -2.8282055 -2.6205781 -2.4866097 -389.53341 0 928600 -389.53341 -389.53341 -0.52390765 -0.49557227 -0.50276803 -0.57338266 -389.53341 0 928700 -389.53341 -389.53341 0.069744397 -0.03168562 -0.13348805 0.37440686 -389.53341 0 928800 -389.53342 -389.53342 -0.028541349 -0.044563781 0.04194271 -0.083002975 -389.53342 0 928900 -389.53342 -389.53342 -0.00023760574 0.0010879664 -0.00059928331 -0.0012015003 -389.53342 0 929000 -389.53342 -389.53342 -5.0006202e-06 -2.7739122e-05 -2.9877217e-06 1.5724983e-05 -389.53342 0 929083 -389.53342 -389.53342 -9.194145e-08 -1.0889633e-06 6.6235255e-07 1.5078638e-07 -389.53342 0 Loop time of 0.798574 on 1 procs for 745 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.530741667 -389.533415165 -389.533415165 Force two-norm initial, final = 0.597021 1.65445e-09 Force max component initial, final = 0.549104 1.31094e-09 Final line search alpha, max atom move = 1 1.31094e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66727 | 0.66727 | 0.66727 | 0.0 | 83.56 Neigh | 0.04013 | 0.04013 | 0.04013 | 0.0 | 5.03 Comm | 0.023102 | 0.023102 | 0.023102 | 0.0 | 2.89 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.10 Other | | 0.06714 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 86 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 : 929083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929083 -389.59168 -389.59168 -166.93819 -106.12485 -64.419907 -330.2698 -389.59168 0 929100 -389.59267 -389.59267 -16.863562 -26.703507 -29.358687 5.4715091 -389.59267 0 929200 -389.59289 -389.59289 -6.4942312 -7.9852964 -3.4656156 -8.0317815 -389.59289 0 929300 -389.59291 -389.59291 -5.4753818 -2.5738781 -7.2175108 -6.6347563 -389.59291 0 929400 -389.59292 -389.59292 -3.2427816 -1.1303746 -4.6204815 -3.9774887 -389.59292 0 929500 -389.59293 -389.59293 -1.7899274 -1.1406896 -2.5549529 -1.6741397 -389.59293 0 929600 -389.59293 -389.59293 -1.1318394 -1.4935858 -0.57538429 -1.326548 -389.59293 0 929700 -389.59293 -389.59293 -0.68424328 -0.92120453 -0.7716115 -0.3599138 -389.59293 0 929800 -389.59293 -389.59293 0.097622433 0.26739552 0.20252182 -0.17705004 -389.59293 0 929900 -389.59293 -389.59293 0.0012022965 0.016997634 -0.0082073884 -0.0051833566 -389.59293 0 930000 -389.59293 -389.59293 1.2568566e-05 7.6471568e-05 -7.0530179e-05 3.1764308e-05 -389.59293 0 930100 -389.59293 -389.59293 1.0163007e-06 2.4729989e-06 4.1086301e-07 1.6504021e-07 -389.59293 0 930200 -389.59293 -389.59293 1.0105888e-08 1.6332828e-08 2.9549315e-08 -1.5564479e-08 -389.59293 0 930225 -389.59293 -389.59293 -3.2810535e-09 -1.0663124e-09 -2.330916e-09 -6.4459321e-09 -389.59293 0 Loop time of 1.22475 on 1 procs for 1142 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 = -389.59167789 -389.592933313 -389.592933313 Force two-norm initial, final = 0.435737 1.21265e-11 Force max component initial, final = 0.397644 7.7618e-12 Final line search alpha, max atom move = 1 7.7618e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 84.37 Neigh | 0.050428 | 0.050428 | 0.050428 | 0.0 | 4.12 Comm | 0.035751 | 0.035751 | 0.035751 | 0.0 | 2.92 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011361 | 0.0011361 | 0.0011361 | 0.0 | 0.09 Other | | 0.1039 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 Neighbor list builds = 102 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 : 930225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930225 -389.62865 -389.62865 -102.8874 -80.332457 -28.13533 -200.19441 -389.62865 0 930300 -389.62906 -389.62906 7.8215965 -4.4705833 11.948775 15.986598 -389.62906 0 930400 -389.62907 -389.62907 1.2166661 -0.19379711 2.1280577 1.7157377 -389.62907 0 930500 -389.62907 -389.62907 1.9201803 1.5308808 3.4340264 0.79563356 -389.62907 0 930600 -389.62907 -389.62907 1.8330331 1.4233424 3.7650204 0.31073654 -389.62907 0 930700 -389.62907 -389.62907 0.3736882 0.72101643 0.9681957 -0.56814755 -389.62907 0 930800 -389.62907 -389.62907 0.49744081 0.44615705 0.49963575 0.54652965 -389.62907 0 930900 -389.62907 -389.62907 0.26145026 0.392748 0.24067225 0.15093053 -389.62907 0 931000 -389.62907 -389.62907 -0.0035893359 0.0015907911 0.047153522 -0.05951232 -389.62907 0 931100 -389.62907 -389.62907 0.0001166139 3.0316885e-05 0.00030023026 1.9294571e-05 -389.62907 0 931200 -389.62907 -389.62907 -8.2601283e-07 -8.1457064e-07 -8.6147682e-07 -8.0199102e-07 -389.62907 0 931300 -389.62907 -389.62907 6.5352279e-09 2.6434576e-09 1.1018295e-08 5.9439311e-09 -389.62907 0 931390 -389.62907 -389.62907 3.1261999e-09 3.4930201e-09 3.3960102e-08 -2.8074523e-08 -389.62907 0 Loop time of 1.15595 on 1 procs for 1165 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 = -389.628648884 -389.629071322 -389.629071322 Force two-norm initial, final = 0.267815 5.50432e-11 Force max component initial, final = 0.240979 4.08703e-11 Final line search alpha, max atom move = 1 4.08703e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 87.54 Neigh | 0.012156 | 0.012156 | 0.012156 | 0.0 | 1.05 Comm | 0.03211 | 0.03211 | 0.03211 | 0.0 | 2.78 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.09 Other | | 0.09851 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 931390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931390 -389.64202 -389.64202 -38.685522 -45.552482 4.0823748 -74.58646 -389.64202 0 931400 -389.64206 -389.64206 -3.4373445 17.279408 -38.984952 11.39351 -389.64206 0 931500 -389.64207 -389.64207 0.016352296 0.11393997 -0.015171286 -0.049711797 -389.64207 0 931600 -389.64207 -389.64207 0.020608877 0.0048065585 0.032910197 0.024109876 -389.64207 0 931680 -389.64207 -389.64207 0.042686057 0.055585206 0.053032868 0.019440097 -389.64207 0 Loop time of 0.283814 on 1 procs for 290 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 = -389.642017865 -389.642072428 -389.642072428 Force two-norm initial, final = 0.107099 9.64128e-05 Force max component initial, final = 0.0897693 6.68987e-05 Final line search alpha, max atom move = 1 6.68987e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24757 | 0.24757 | 0.24757 | 0.0 | 87.23 Neigh | 0.0040429 | 0.0040429 | 0.0040429 | 0.0 | 1.42 Comm | 0.0078492 | 0.0078492 | 0.0078492 | 0.0 | 2.77 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.09 Other | | 0.02404 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 931680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931680 -389.63437 -389.63437 21.140943 -8.1176175 30.653348 40.887097 -389.63437 0 931700 -389.63439 -389.63439 -0.3944401 -0.84882766 -0.65056524 0.31607259 -389.63439 0 931800 -389.63439 -389.63439 0.15076238 0.17749425 0.16511558 0.10967731 -389.63439 0 931900 -389.63439 -389.63439 0.13298386 0.061614411 0.1497138 0.18762338 -389.63439 0 932000 -389.63439 -389.63439 0.16122521 0.089778901 0.24139593 0.15250079 -389.63439 0 932100 -389.63439 -389.63439 0.00042460556 -0.0040663519 0.00018844137 0.0051517272 -389.63439 0 932200 -389.63439 -389.63439 0.00080766031 0.00069923004 0.00073973562 0.00098401526 -389.63439 0 932300 -389.63439 -389.63439 2.4223098e-06 2.9902156e-06 6.2958436e-06 -2.0191299e-06 -389.63439 0 932400 -389.63439 -389.63439 -1.5831997e-07 1.683934e-06 1.7623322e-06 -3.9212261e-06 -389.63439 0 932500 -389.63439 -389.63439 -1.9662232e-08 -1.7990609e-08 -2.1423942e-08 -1.9572145e-08 -389.63439 0 932600 -389.63439 -389.63439 2.4830515e-09 3.2379047e-09 9.0963728e-10 3.3016124e-09 -389.63439 0 932606 -389.63439 -389.63439 1.9031818e-09 -1.4893965e-09 7.5808084e-09 -3.8186642e-10 -389.63439 0 Loop time of 0.940439 on 1 procs for 926 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634373154 -389.634391292 -389.634391292 Force two-norm initial, final = 0.0633515 1.0293e-11 Force max component initial, final = 0.0492076 9.12354e-12 Final line search alpha, max atom move = 1 9.12354e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82415 | 0.82415 | 0.82415 | 0.0 | 87.63 Neigh | 0.0040493 | 0.0040493 | 0.0040493 | 0.0 | 0.43 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 2.80 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.10 Other | | 0.0848 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 932606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932606 -389.60996 -389.60996 73.537063 27.700403 50.32065 142.59013 -389.60996 0 932700 -389.61015 -389.61015 -0.13801998 -0.79403763 0.22929338 0.1506843 -389.61015 0 932800 -389.61015 -389.61015 0.02279784 0.10329171 -0.19455431 0.15965612 -389.61015 0 932900 -389.61015 -389.61015 0.022050151 -0.12736383 0.15382355 0.039690732 -389.61015 0 933000 -389.61015 -389.61015 -0.0013084285 -0.0010582713 0.0001762029 -0.0030432172 -389.61015 0 933100 -389.61015 -389.61015 6.887919e-05 0.00018960423 1.5328914e-06 1.5500452e-05 -389.61015 0 933134 -389.61015 -389.61015 0.00024920957 0.00023565367 0.00029484623 0.00021712881 -389.61015 0 Loop time of 0.542551 on 1 procs for 528 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609956808 -389.610150679 -389.610150679 Force two-norm initial, final = 0.188599 6.45681e-07 Force max component initial, final = 0.171612 3.54897e-07 Final line search alpha, max atom move = 1 3.54897e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46222 | 0.46222 | 0.46222 | 0.0 | 85.19 Neigh | 0.019063 | 0.019063 | 0.019063 | 0.0 | 3.51 Comm | 0.015537 | 0.015537 | 0.015537 | 0.0 | 2.86 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04515 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 933134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933134 -389.57403 -389.57403 116.34331 58.860035 62.518773 227.65114 -389.57403 0 933200 -389.57449 -389.57449 -2.0242267 1.3925264 -8.4565723 0.99136571 -389.57449 0 933300 -389.57451 -389.57451 -0.26685803 -0.28828323 -0.28738588 -0.22490498 -389.57451 0 933400 -389.57451 -389.57451 -0.00047799522 0.0086488277 -0.1589672 0.14888439 -389.57451 0 933500 -389.57451 -389.57451 -0.0042378698 0.020229373 -0.020411063 -0.012531919 -389.57451 0 933545 -389.57451 -389.57451 0.00075691426 -0.00022391514 0.001642746 0.00085191191 -389.57451 0 Loop time of 0.408338 on 1 procs for 411 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574030201 -389.574508877 -389.574508877 Force two-norm initial, final = 0.297962 2.30677e-06 Force max component initial, final = 0.274012 1.97773e-06 Final line search alpha, max atom move = 1 1.97773e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33994 | 0.33994 | 0.33994 | 0.0 | 83.25 Neigh | 0.023598 | 0.023598 | 0.023598 | 0.0 | 5.78 Comm | 0.011874 | 0.011874 | 0.011874 | 0.0 | 2.91 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.09 Other | | 0.03248 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 933545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933545 -389.5322 -389.5322 147.13847 81.911277 66.696856 292.80728 -389.5322 0 933600 -389.53293 -389.53293 -3.0865909 -3.4183345 -2.8382484 -3.0031898 -389.53293 0 933700 -389.53298 -389.53298 -1.6508604 0.5390062 -2.2321139 -3.2594736 -389.53298 0 933800 -389.53298 -389.53298 -0.13246091 0.0019452897 -0.16784704 -0.23148098 -389.53298 0 933900 -389.53298 -389.53298 0.028092907 -0.47418199 -0.023183442 0.58164415 -389.53298 0 934000 -389.53298 -389.53298 0.0081204401 0.0092379017 0.0096417191 0.0054816993 -389.53298 0 934100 -389.53298 -389.53298 3.5436395e-05 0.00023165058 -2.8749649e-05 -9.6591747e-05 -389.53298 0 934200 -389.53298 -389.53298 4.1600596e-06 4.3465022e-06 4.5717103e-06 3.5619664e-06 -389.53298 0 934300 -389.53298 -389.53298 3.120308e-08 2.9845371e-08 3.3931535e-08 2.9832333e-08 -389.53298 0 934331 -389.53298 -389.53298 -5.2376373e-09 -4.8094164e-09 -3.9561377e-09 -6.9473578e-09 -389.53298 0 Loop time of 0.820755 on 1 procs for 786 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532204421 -389.532979971 -389.532979971 Force two-norm initial, final = 0.380542 1.56183e-11 Force max component initial, final = 0.352493 8.36262e-12 Final line search alpha, max atom move = 1 8.36262e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70345 | 0.70345 | 0.70345 | 0.0 | 85.71 Neigh | 0.021815 | 0.021815 | 0.021815 | 0.0 | 2.66 Comm | 0.023531 | 0.023531 | 0.023531 | 0.0 | 2.87 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.09 Other | | 0.07104 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 934331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934331 -389.48975 -389.48975 163.37451 93.021688 62.905706 334.19613 -389.48975 0 934400 -389.49069 -389.49069 5.6141407 -15.875114 31.216593 1.5009429 -389.49069 0 934500 -389.49074 -389.49074 0.11699861 0.41622386 -0.061965487 -0.0032625357 -389.49074 0 934600 -389.49074 -389.49074 -0.46608386 -0.4335811 -0.73461619 -0.23005431 -389.49074 0 934700 -389.49074 -389.49074 0.015507578 0.012496766 0.019517695 0.014508272 -389.49074 0 934800 -389.49074 -389.49074 1.6143432e-07 9.930846e-07 -1.4740104e-06 9.6522878e-07 -389.49074 0 934900 -389.49074 -389.49074 6.2455742e-08 1.3387438e-07 4.1633017e-09 4.9329548e-08 -389.49074 0 934992 -389.49074 -389.49074 2.3968234e-09 2.2245322e-09 2.4033529e-09 2.5625852e-09 -389.49074 0 Loop time of 0.672536 on 1 procs for 661 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 = -389.489749379 -389.49073718 -389.49073718 Force two-norm initial, final = 0.4303 5.35101e-12 Force max component initial, final = 0.402402 3.08518e-12 Final line search alpha, max atom move = 1 3.08518e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56405 | 0.56405 | 0.56405 | 0.0 | 83.87 Neigh | 0.032244 | 0.032244 | 0.032244 | 0.0 | 4.79 Comm | 0.020375 | 0.020375 | 0.020375 | 0.0 | 3.03 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05507 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 934992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934992 -389.45098 -389.45098 164.73199 90.645928 53.765331 349.7847 -389.45098 0 935000 -389.45151 -389.45151 -2.3763842 7.5816451 8.8001188 -23.510917 -389.45151 0 935100 -389.45201 -389.45201 3.2988644 2.9718644 3.8528753 3.0718534 -389.45201 0 935200 -389.45202 -389.45202 -0.24407581 -0.35567079 -0.37393868 -0.0026179581 -389.45202 0 935300 -389.45202 -389.45202 0.0024461089 -0.0072506864 0.01449261 9.6403314e-05 -389.45202 0 935400 -389.45202 -389.45202 -4.9518315e-05 4.8985706e-05 -8.5063309e-05 -0.00011247734 -389.45202 0 935500 -389.45202 -389.45202 2.4663305e-08 2.3909449e-07 3.7718757e-09 -1.6887645e-07 -389.45202 0 935600 -389.45202 -389.45202 -1.8941761e-08 -3.3557313e-08 3.6783594e-09 -2.6946331e-08 -389.45202 0 935611 -389.45202 -389.45202 1.0094888e-09 5.4989371e-09 -1.911397e-09 -5.5907377e-10 -389.45202 0 Loop time of 0.64879 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.45097783 -389.452022992 -389.452022992 Force two-norm initial, final = 0.445124 1.651e-11 Force max component initial, final = 0.421274 6.62431e-12 Final line search alpha, max atom move = 1 6.62431e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54426 | 0.54426 | 0.54426 | 0.0 | 83.89 Neigh | 0.030252 | 0.030252 | 0.030252 | 0.0 | 4.66 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 2.94 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.05436 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 935611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935611 -389.41891 -389.41891 154.48003 77.01789 43.747454 342.67475 -389.41891 0 935700 -389.41982 -389.41982 4.7390361 0.44774698 0.52662364 13.242738 -389.41982 0 935800 -389.41983 -389.41983 2.4600748 0.78564356 4.8417418 1.7528391 -389.41983 0 935900 -389.41984 -389.41984 2.7148559 5.2673461 3.3582337 -0.4810119 -389.41984 0 936000 -389.41985 -389.41985 1.6168777 5.1973745 3.2899823 -3.6367238 -389.41985 0 936100 -389.41986 -389.41986 0.24859448 1.0612744 -0.53491503 0.2194241 -389.41986 0 936200 -389.41986 -389.41986 0.060678525 -0.044597348 -0.096983216 0.32361614 -389.41986 0 936300 -389.41986 -389.41986 0.024195155 -0.029320445 0.027612956 0.074292954 -389.41986 0 936400 -389.41986 -389.41986 -2.4457601e-05 -9.972759e-05 4.8596885e-05 -2.2242096e-05 -389.41986 0 936500 -389.41986 -389.41986 -1.2986651e-05 -1.0627381e-05 2.5180366e-06 -3.0850609e-05 -389.41986 0 936600 -389.41986 -389.41986 -1.7101099e-05 -3.6111953e-05 4.7668033e-06 -1.9958147e-05 -389.41986 0 936693 -389.41986 -389.41986 -1.8502983e-07 -2.8782479e-07 1.594106e-07 -4.2667529e-07 -389.41986 0 Loop time of 1.07785 on 1 procs for 1082 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418911068 -389.419856509 -389.419856509 Force two-norm initial, final = 0.430435 6.6477e-10 Force max component initial, final = 0.412817 5.13929e-10 Final line search alpha, max atom move = 1 5.13929e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92254 | 0.92254 | 0.92254 | 0.0 | 85.59 Neigh | 0.033767 | 0.033767 | 0.033767 | 0.0 | 3.13 Comm | 0.030606 | 0.030606 | 0.030606 | 0.0 | 2.84 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.09 Other | | 0.08972 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 936693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936693 -389.39533 -389.39533 136.95772 56.456565 36.335437 318.08116 -389.39533 0 936700 -389.39569 -389.39569 -15.146423 -41.909752 -26.357239 22.827722 -389.39569 0 936800 -389.39606 -389.39606 -5.928708 -14.391272 -3.8561332 0.46128087 -389.39606 0 936900 -389.39607 -389.39607 -0.072008774 -0.1724798 0.045608293 -0.089154813 -389.39607 0 937000 -389.39607 -389.39607 -0.15000469 -0.0049692155 -0.35157689 -0.093467974 -389.39607 0 937100 -389.39607 -389.39607 -0.010991784 -0.015278126 -0.0046140205 -0.013083205 -389.39607 0 937141 -389.39607 -389.39607 0.0059758783 0.005880852 0.0048582209 0.007188562 -389.39607 0 Loop time of 0.47923 on 1 procs for 448 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395327398 -389.39606926 -389.39606926 Force two-norm initial, final = 0.394521 1.27343e-05 Force max component initial, final = 0.383284 8.66075e-06 Final line search alpha, max atom move = 1 8.66075e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39228 | 0.39228 | 0.39228 | 0.0 | 81.86 Neigh | 0.033003 | 0.033003 | 0.033003 | 0.0 | 6.89 Comm | 0.014569 | 0.014569 | 0.014569 | 0.0 | 3.04 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.09 Other | | 0.03882 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 937141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937141 -389.38094 -389.38094 113.79339 30.665471 31.678283 279.03642 -389.38094 0 937200 -389.38139 -389.38139 7.6967226 11.778716 -0.3630937 11.674545 -389.38139 0 937300 -389.38144 -389.38144 -1.3507607 -2.0854147 -1.2310299 -0.73583763 -389.38144 0 937400 -389.38144 -389.38144 -1.8058527 -1.8872864 -2.004943 -1.5253287 -389.38144 0 937500 -389.38144 -389.38144 -0.10636191 0.30444079 0.10832328 -0.73184981 -389.38144 0 937600 -389.38144 -389.38144 0.011216542 -0.0048885707 -0.0078592262 0.046397423 -389.38144 0 937700 -389.38144 -389.38144 0.013054909 0.085904753 -0.018341993 -0.028398034 -389.38144 0 937800 -389.38144 -389.38144 -0.056556271 -0.081060708 -0.051464848 -0.037143257 -389.38144 0 937900 -389.38144 -389.38144 0.00051117266 0.0014071335 0.0020330354 -0.0019066509 -389.38144 0 938000 -389.38144 -389.38144 0.00053322446 0.00042031789 0.001209702 -3.0346458e-05 -389.38144 0 938100 -389.38144 -389.38144 3.3266281e-06 3.471961e-06 3.3540622e-06 3.1538611e-06 -389.38144 0 938141 -389.38144 -389.38144 -1.154613e-06 -1.2493568e-06 -2.6666206e-06 4.5213835e-07 -389.38144 0 Loop time of 0.994024 on 1 procs for 1000 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380939938 -389.381441959 -389.381441959 Force two-norm initial, final = 0.3422 3.59959e-09 Force max component initial, final = 0.336312 3.215e-09 Final line search alpha, max atom move = 1 3.215e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84396 | 0.84396 | 0.84396 | 0.0 | 84.90 Neigh | 0.035968 | 0.035968 | 0.035968 | 0.0 | 3.62 Comm | 0.028838 | 0.028838 | 0.028838 | 0.0 | 2.90 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.09 Other | | 0.08417 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 71 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 : 938141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938141 -389.37558 -389.37558 86.6772 1.8092312 28.772272 229.4501 -389.37558 0 938200 -389.37585 -389.37585 -6.7998303 0.37390757 4.6829318 -25.45633 -389.37585 0 938300 -389.37588 -389.37588 -0.043652907 0.075073688 -0.1187046 -0.087327812 -389.37588 0 938400 -389.37588 -389.37588 0.10842998 0.57333355 -0.10833945 -0.13970416 -389.37588 0 938500 -389.37588 -389.37588 -0.078345001 -0.13159101 -0.083075197 -0.020368794 -389.37588 0 938588 -389.37588 -389.37588 0.0001983071 0.00026723574 0.00014857335 0.00017911222 -389.37588 0 Loop time of 0.483519 on 1 procs for 447 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375581366 -389.375878459 -389.375878459 Force two-norm initial, final = 0.280012 1.42144e-06 Force max component initial, final = 0.2766 3.22216e-07 Final line search alpha, max atom move = 1 3.22216e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3995 | 0.3995 | 0.3995 | 0.0 | 82.62 Neigh | 0.028143 | 0.028143 | 0.028143 | 0.0 | 5.82 Comm | 0.014921 | 0.014921 | 0.014921 | 0.0 | 3.09 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.10 Other | | 0.04037 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 938588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938588 -389.37841 -389.37841 57.928799 -27.223517 26.498684 174.51123 -389.37841 0 938600 -389.3785 -389.3785 -3.5425874 -4.1980658 -3.7273971 -2.7022994 -389.3785 0 938700 -389.37857 -389.37857 2.2687699 4.1932876 -1.4780652 4.0910873 -389.37857 0 938800 -389.37857 -389.37857 2.5880909 4.1292463 3.4665448 0.16848176 -389.37857 0 938900 -389.37858 -389.37858 1.3824226 0.4737577 0.86817472 2.8053355 -389.37858 0 939000 -389.37858 -389.37858 0.156161 0.10717788 -0.22758987 0.58889498 -389.37858 0 939100 -389.37858 -389.37858 -0.0020014614 -0.00012929953 -0.0017998012 -0.0040752834 -389.37858 0 939131 -389.37858 -389.37858 0.0037573826 0.0036425735 0.0037896603 0.0038399139 -389.37858 0 Loop time of 0.539834 on 1 procs for 543 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378406812 -389.378578624 -389.378578624 Force two-norm initial, final = 0.217157 7.87442e-06 Force max component initial, final = 0.210402 4.62908e-06 Final line search alpha, max atom move = 1 4.62908e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46107 | 0.46107 | 0.46107 | 0.0 | 85.41 Neigh | 0.01711 | 0.01711 | 0.01711 | 0.0 | 3.17 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 2.87 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.09 Other | | 0.04558 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 939131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939131 -389.388 -389.388 29.903592 -53.333528 23.831659 119.21264 -389.388 0 939200 -389.38813 -389.38813 2.5719121 -0.034610029 12.013899 -4.263553 -389.38813 0 939300 -389.38813 -389.38813 -0.0995948 -0.017549869 -0.10343421 -0.17780032 -389.38813 0 939400 -389.38813 -389.38813 -0.16099888 0.054470175 -0.30492565 -0.23254116 -389.38813 0 939500 -389.38813 -389.38813 -0.23123069 -0.22548706 -0.14418951 -0.32401549 -389.38813 0 939600 -389.38813 -389.38813 -0.0048605136 -0.056010341 -0.016353668 0.057782469 -389.38813 0 939700 -389.38813 -389.38813 0.0010817228 -0.014140214 -0.015211772 0.032597154 -389.38813 0 939800 -389.38813 -389.38813 0.0070626854 0.0063669664 0.0065240321 0.0082970577 -389.38813 0 939900 -389.38813 -389.38813 -0.00018169654 -0.00060552551 -0.00037874872 0.00043918461 -389.38813 0 940000 -389.38813 -389.38813 5.0520205e-07 1.3410953e-06 -1.4410968e-09 1.7595198e-07 -389.38813 0 940100 -389.38813 -389.38813 -4.4551951e-10 -8.8244621e-09 6.8814577e-09 6.0644588e-10 -389.38813 0 940109 -389.38813 -389.38813 1.1175962e-08 2.4473582e-08 -2.0354035e-09 1.1089709e-08 -389.38813 0 Loop time of 0.964865 on 1 procs for 978 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388004073 -389.388130299 -389.388130299 Force two-norm initial, final = 0.163911 3.38322e-11 Force max component initial, final = 0.143744 2.95146e-11 Final line search alpha, max atom move = 1 2.95146e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83971 | 0.83971 | 0.83971 | 0.0 | 87.03 Neigh | 0.011154 | 0.011154 | 0.011154 | 0.0 | 1.16 Comm | 0.02737 | 0.02737 | 0.02737 | 0.0 | 2.84 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.08548 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 940109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940109 -389.40237 -389.40237 5.7890598 -72.544834 21.632927 68.279087 -389.40237 0 940200 -389.4025 -389.4025 -0.37779976 -0.15327426 -0.30012091 -0.68000413 -389.4025 0 940300 -389.4025 -389.4025 -0.010085308 0.086654259 -0.067244178 -0.049666004 -389.4025 0 940400 -389.4025 -389.4025 0.011029261 0.023339039 0.080637889 -0.070889144 -389.4025 0 940500 -389.4025 -389.4025 -0.016355801 -0.031924931 0.015798779 -0.032941251 -389.4025 0 940600 -389.4025 -389.4025 2.4297952e-06 4.4187514e-05 -6.7119393e-05 3.0221264e-05 -389.4025 0 940700 -389.4025 -389.4025 1.8713465e-06 2.8311829e-06 5.2438517e-07 2.2584715e-06 -389.4025 0 940759 -389.4025 -389.4025 4.8340768e-08 7.1062145e-08 2.5414923e-08 4.8545234e-08 -389.4025 0 Loop time of 0.638026 on 1 procs for 650 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 = -389.402373318 -389.402499081 -389.402499081 Force two-norm initial, final = 0.12955 1.20186e-10 Force max component initial, final = 0.0874769 8.57009e-11 Final line search alpha, max atom move = 1 8.57009e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55478 | 0.55478 | 0.55478 | 0.0 | 86.95 Neigh | 0.0080454 | 0.0080454 | 0.0080454 | 0.0 | 1.26 Comm | 0.018139 | 0.018139 | 0.018139 | 0.0 | 2.84 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05628 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 940759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940759 -389.41884 -389.41884 -11.976439 -82.701691 21.162648 25.609726 -389.41884 0 940800 -389.41896 -389.41896 -1.2730609 -0.51432528 -2.4515006 -0.85335674 -389.41896 0 940900 -389.41896 -389.41896 -0.010963907 -0.041307137 0.0074410432 0.00097437204 -389.41896 0 941000 -389.41896 -389.41896 -0.0055399985 -0.0075830197 0.00952411 -0.018561086 -389.41896 0 941100 -389.41896 -389.41896 -0.01803215 -0.027432428 -0.011738823 -0.014925199 -389.41896 0 941200 -389.41896 -389.41896 7.607398e-07 -7.8964103e-05 0.00012833153 -4.7085212e-05 -389.41896 0 941300 -389.41896 -389.41896 1.3555276e-08 2.4806763e-08 1.0117292e-07 -8.5313855e-08 -389.41896 0 941369 -389.41896 -389.41896 -1.0497737e-08 1.2300361e-08 -1.6518393e-08 -2.727518e-08 -389.41896 0 Loop time of 0.583073 on 1 procs for 610 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 = -389.418838181 -389.418964548 -389.418964548 Force two-norm initial, final = 0.115232 4.23121e-11 Force max component initial, final = 0.0997249 3.28871e-11 Final line search alpha, max atom move = 1 3.28871e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51071 | 0.51071 | 0.51071 | 0.0 | 87.59 Neigh | 0.0041826 | 0.0041826 | 0.0041826 | 0.0 | 0.72 Comm | 0.016431 | 0.016431 | 0.016431 | 0.0 | 2.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.05105 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 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 : 941369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941369 -389.43404 -389.43404 -20.497731 -81.672526 24.204396 -4.0250625 -389.43404 0 941400 -389.43414 -389.43414 1.5648408 3.2680479 0.5272117 0.89926289 -389.43414 0 941500 -389.43414 -389.43414 0.070965925 -0.25093639 0.30854984 0.15528432 -389.43414 0 941600 -389.43414 -389.43414 0.022204228 -0.012428063 0.063994992 0.015045754 -389.43414 0 941700 -389.43414 -389.43414 -0.027262589 -0.0020977854 -0.056975844 -0.022714138 -389.43414 0 941800 -389.43414 -389.43414 0.00030740922 0.00031859346 0.00028851553 0.00031511867 -389.43414 0 941881 -389.43414 -389.43414 -3.014504e-06 -1.4565501e-06 -4.7597867e-06 -2.827175e-06 -389.43414 0 Loop time of 0.516059 on 1 procs for 512 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434039071 -389.434137975 -389.434137975 Force two-norm initial, final = 0.108846 7.19985e-09 Force max component initial, final = 0.0984817 5.73881e-09 Final line search alpha, max atom move = 1 5.73881e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45351 | 0.45351 | 0.45351 | 0.0 | 87.88 Neigh | 0.0011599 | 0.0011599 | 0.0011599 | 0.0 | 0.22 Comm | 0.014304 | 0.014304 | 0.014304 | 0.0 | 2.77 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.04648 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 941881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941881 -389.44415 -389.44415 -17.255753 -67.936703 31.262306 -15.092862 -389.44415 0 941900 -389.4442 -389.4442 0.58900214 0.68212332 0.52470385 0.56017926 -389.4442 0 942000 -389.4442 -389.4442 -0.011299969 -0.012627244 -0.012817679 -0.0084549842 -389.4442 0 942100 -389.4442 -389.4442 -0.0011727122 -7.1699428e-05 0.002028683 -0.0054751201 -389.4442 0 942134 -389.4442 -389.4442 -0.00023650294 -0.00071706398 -0.00029274141 0.00030029658 -389.4442 0 Loop time of 0.243609 on 1 procs for 253 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 = -389.444152338 -389.444196844 -389.444196844 Force two-norm initial, final = 0.0947001 1.27409e-06 Force max component initial, final = 0.0819161 8.64672e-07 Final line search alpha, max atom move = 1 8.64672e-07 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21412 | 0.21412 | 0.21412 | 0.0 | 87.89 Neigh | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.34 Comm | 0.0068212 | 0.0068212 | 0.0068212 | 0.0 | 2.80 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.03 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.10 Other | | 0.0215 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 942134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942134 -389.44527 -389.44527 -3.047501 -45.056793 42.545693 -6.6314037 -389.44527 0 942200 -389.44528 -389.44528 -0.049306308 -0.053941551 -0.050040176 -0.043937197 -389.44528 0 942300 -389.44528 -389.44528 0.00086460108 -0.00037629876 0.00037797072 0.0025921313 -389.44528 0 942400 -389.44528 -389.44528 -1.5433011e-05 -1.3164367e-05 8.4551503e-05 -0.00011768617 -389.44528 0 942500 -389.44528 -389.44528 1.522527e-06 -1.5527569e-05 9.5500393e-06 1.0545111e-05 -389.44528 0 942600 -389.44528 -389.44528 -2.7807776e-09 -1.4043738e-08 1.833876e-08 -1.2637355e-08 -389.44528 0 942624 -389.44528 -389.44528 -1.4560446e-08 -2.4334407e-08 -1.1461371e-08 -7.8855595e-09 -389.44528 0 Loop time of 0.481499 on 1 procs for 490 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 = -389.445273597 -389.445278012 -389.445278012 Force two-norm initial, final = 0.0751771 3.55839e-11 Force max component initial, final = 0.0543266 2.93428e-11 Final line search alpha, max atom move = 1 2.93428e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42474 | 0.42474 | 0.42474 | 0.0 | 88.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013322 | 0.013322 | 0.013322 | 0.0 | 2.77 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.10 Other | | 0.04283 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 942624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942624 -389.43389 -389.43389 20.276896 -18.389109 58.130237 21.089561 -389.43389 0 942700 -389.43395 -389.43395 -0.027926678 0.42839333 -0.23810937 -0.274064 -389.43395 0 942800 -389.43395 -389.43395 -0.0017165997 -0.0030188307 0.0038538107 -0.005984779 -389.43395 0 942900 -389.43395 -389.43395 -0.0014848194 0.0018348885 0.006593615 -0.012882962 -389.43395 0 943000 -389.43395 -389.43395 0.00024405061 0.00030232928 0.00019843111 0.00023139142 -389.43395 0 943100 -389.43395 -389.43395 6.1290264e-09 8.7838821e-08 -1.4442974e-09 -6.8007444e-08 -389.43395 0 943169 -389.43395 -389.43395 1.6223172e-09 7.0869979e-09 -1.981246e-09 -2.3880038e-10 -389.43395 0 Loop time of 0.498351 on 1 procs for 545 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433893264 -389.433946346 -389.433946346 Force two-norm initial, final = 0.0816516 1.07313e-11 Force max component initial, final = 0.0700894 8.54579e-12 Final line search alpha, max atom move = 1 8.54579e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43865 | 0.43865 | 0.43865 | 0.0 | 88.02 Neigh | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.16 Comm | 0.013743 | 0.013743 | 0.013743 | 0.0 | 2.76 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.11 Other | | 0.04456 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 943169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943169 -389.40744 -389.40744 50.095608 5.5748453 77.665794 67.046186 -389.40744 0 943200 -389.40772 -389.40772 -9.3545871 6.1458577 -23.913814 -10.295805 -389.40772 0 943300 -389.40773 -389.40773 -0.33728544 0.75451995 -0.87430233 -0.89207394 -389.40773 0 943400 -389.40773 -389.40773 0.0089870784 0.008970143 0.0085726254 0.0094184667 -389.40773 0 943500 -389.40773 -389.40773 0.00014962395 0.0001492534 0.00018046409 0.00011915435 -389.40773 0 943600 -389.40773 -389.40773 6.846002e-09 2.3992962e-09 1.2127377e-08 6.0113329e-09 -389.40773 0 943663 -389.40773 -389.40773 2.8304593e-08 1.8279906e-08 -1.0793414e-08 7.7427286e-08 -389.40773 0 Loop time of 0.468406 on 1 procs for 494 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407436833 -389.407727117 -389.407727117 Force two-norm initial, final = 0.136447 9.89944e-11 Force max component initial, final = 0.0936471 9.33625e-11 Final line search alpha, max atom move = 1 9.33625e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40971 | 0.40971 | 0.40971 | 0.0 | 87.47 Neigh | 0.003226 | 0.003226 | 0.003226 | 0.0 | 0.69 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 2.88 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.10 Other | | 0.04141 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 943663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943663 -389.3648 -389.3648 83.412654 20.234301 100.2004 129.80326 -389.3648 0 943700 -389.36559 -389.36559 -35.238554 -45.798975 -34.448855 -25.467834 -389.36559 0 943800 -389.36563 -389.36563 0.073297636 0.65241582 -0.56741377 0.13489086 -389.36563 0 943900 -389.36563 -389.36563 0.30141085 0.049073775 0.025569758 0.82958901 -389.36563 0 944000 -389.36563 -389.36563 0.056238095 0.11618361 -0.003609306 0.056139983 -389.36563 0 944100 -389.36563 -389.36563 -0.00017228372 -9.4845385e-05 -0.002457821 0.0020358152 -389.36563 0 944200 -389.36563 -389.36563 -8.5397966e-05 -0.00024606334 7.4110537e-06 -1.7541609e-05 -389.36563 0 944300 -389.36563 -389.36563 -2.0453309e-06 -2.7461643e-06 -5.1379319e-07 -2.8760352e-06 -389.36563 0 944400 -389.36563 -389.36563 -4.1818652e-09 -1.488909e-08 -8.6473146e-09 1.0990809e-08 -389.36563 0 944500 -389.36563 -389.36563 1.6795553e-10 3.3973151e-10 -1.5639864e-09 1.7281215e-09 -389.36563 0 944524 -389.36563 -389.36563 5.4217312e-09 1.1003722e-08 3.2451466e-10 4.936957e-09 -389.36563 0 Loop time of 0.857785 on 1 procs for 861 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364800263 -389.365634163 -389.365634163 Force two-norm initial, final = 0.220024 1.47228e-11 Force max component initial, final = 0.156527 1.32725e-11 Final line search alpha, max atom move = 1 1.32725e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73725 | 0.73725 | 0.73725 | 0.0 | 85.95 Neigh | 0.018811 | 0.018811 | 0.018811 | 0.0 | 2.19 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 2.99 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.10 Other | | 0.07508 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 944524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944524 -389.30684 -389.30684 123.67954 35.087717 124.67926 211.27164 -389.30684 0 944600 -389.30864 -389.30864 -11.545695 -22.809499 -7.9500663 -3.8775195 -389.30864 0 944700 -389.30868 -389.30868 0.38920281 0.80549439 0.39764379 -0.035529742 -389.30868 0 944800 -389.30868 -389.30868 0.24052467 0.40834118 0.2816511 0.031581728 -389.30868 0 944900 -389.30868 -389.30868 0.034082189 -0.020029512 0.15573083 -0.033454749 -389.30868 0 945000 -389.30868 -389.30868 -0.00042267908 -0.014919769 0.0047259274 0.0089258042 -389.30868 0 945100 -389.30868 -389.30868 -0.0015262705 0.0058798368 -0.0085531088 -0.0019055394 -389.30868 0 945200 -389.30868 -389.30868 0.0095358761 0.037470796 0.016479233 -0.025342401 -389.30868 0 945300 -389.30868 -389.30868 -0.0003034368 0.0044694425 0.0023008954 -0.0076806483 -389.30868 0 945400 -389.30868 -389.30868 -1.2124169e-07 -4.3168959e-09 -1.4482437e-07 -2.1458381e-07 -389.30868 0 945500 -389.30868 -389.30868 4.6966027e-10 1.1008569e-09 7.0414089e-11 2.3770983e-10 -389.30868 0 945578 -389.30868 -389.30868 1.7173927e-11 4.7486281e-11 1.8136472e-10 -1.7732922e-10 -389.30868 0 Loop time of 1.04659 on 1 procs for 1054 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306842708 -389.308678841 -389.308678841 Force two-norm initial, final = 0.326786 1.08128e-12 Force max component initial, final = 0.254807 2.39302e-13 Final line search alpha, max atom move = 1 2.39302e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89556 | 0.89556 | 0.89556 | 0.0 | 85.57 Neigh | 0.026868 | 0.026868 | 0.026868 | 0.0 | 2.57 Comm | 0.030736 | 0.030736 | 0.030736 | 0.0 | 2.94 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.10 Other | | 0.09218 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 945578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945578 -389.23702 -389.23702 176.55618 69.75779 149.69967 310.21109 -389.23702 0 945600 -389.2401 -389.2401 1.0190767 8.5558766 -5.6366732 0.13802664 -389.2401 0 945700 -389.24045 -389.24045 -6.7448006 -9.7845066 -2.9466467 -7.5032483 -389.24045 0 945800 -389.24047 -389.24047 -3.7594413 -4.7123922 -4.9184001 -1.6475318 -389.24047 0 945900 -389.24048 -389.24048 -3.8582428 -2.885504 -3.4553899 -5.2338345 -389.24048 0 946000 -389.24049 -389.24049 0.20637165 -0.55844146 -3.7256874 4.9032438 -389.24049 0 946100 -389.24049 -389.24049 -0.13703208 0.27174029 -0.73929629 0.056459758 -389.24049 0 946200 -389.24049 -389.24049 0.053555297 0.067819632 0.056697731 0.036148529 -389.24049 0 946300 -389.24049 -389.24049 6.5534833e-05 0.00021910538 9.7974925e-07 -2.3480628e-05 -389.24049 0 946400 -389.24049 -389.24049 -1.3648295e-07 2.3106754e-07 2.1843533e-07 -8.5895173e-07 -389.24049 0 946500 -389.24049 -389.24049 -2.3659843e-08 -1.8286121e-08 -3.2249468e-08 -2.044394e-08 -389.24049 0 946524 -389.24049 -389.24049 -4.1798881e-09 -3.0290599e-09 -5.3024497e-09 -4.2081545e-09 -389.24049 0 Loop time of 0.933042 on 1 procs for 946 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237023058 -389.240494785 -389.240494785 Force two-norm initial, final = 0.457465 1.91848e-11 Force max component initial, final = 0.374228 6.39788e-12 Final line search alpha, max atom move = 1 6.39788e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79296 | 0.79296 | 0.79296 | 0.0 | 84.99 Neigh | 0.031765 | 0.031765 | 0.031765 | 0.0 | 3.40 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 3.00 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.10 Other | | 0.07923 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 70 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 : 946524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946524 -389.16186 -389.16186 237.63174 122.73113 172.27741 417.88666 -389.16186 0 946600 -389.16755 -389.16755 12.286765 68.907116 -51.265769 19.218949 -389.16755 0 946700 -389.16765 -389.16765 5.5049262 6.5810566 3.6861627 6.2475593 -389.16765 0 946800 -389.16766 -389.16766 0.038972408 -0.064684055 0.072069856 0.10953142 -389.16766 0 946900 -389.16766 -389.16766 0.082823129 0.073345236 0.088529805 0.086594346 -389.16766 0 947000 -389.16766 -389.16766 0.0030679371 0.0032237165 0.0021419428 0.003838152 -389.16766 0 947100 -389.16766 -389.16766 2.549031e-06 3.0043218e-06 2.3008709e-06 2.3419003e-06 -389.16766 0 947179 -389.16766 -389.16766 2.6922555e-09 -2.3905406e-08 -1.1954105e-08 4.3936278e-08 -389.16766 0 Loop time of 0.676197 on 1 procs for 655 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161862266 -389.167659174 -389.167659174 Force two-norm initial, final = 0.602492 1.23195e-10 Force max component initial, final = 0.504315 5.30235e-11 Final line search alpha, max atom move = 1 5.30235e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53963 | 0.53963 | 0.53963 | 0.0 | 79.80 Neigh | 0.060916 | 0.060916 | 0.060916 | 0.0 | 9.01 Comm | 0.021456 | 0.021456 | 0.021456 | 0.0 | 3.17 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.09 Other | | 0.05349 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 135 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947179 -389.0906 -389.0906 299.59057 188.81138 188.2794 521.68092 -389.0906 0 947200 -389.09777 -389.09777 45.786056 17.315194 73.340615 46.702359 -389.09777 0 947300 -389.09908 -389.09908 -3.8437775 -3.5733619 -4.1980956 -3.7598751 -389.09908 0 947400 -389.09917 -389.09917 -0.72674854 -0.55652869 -0.79789087 -0.82582607 -389.09917 0 947500 -389.09917 -389.09917 0.015270355 -0.043186295 0.01711959 0.07187777 -389.09917 0 947600 -389.09917 -389.09917 0.019587177 0.015274332 0.021628036 0.021859163 -389.09917 0 947700 -389.09917 -389.09917 -7.2143918e-06 3.4644395e-05 -1.0562871e-05 -4.5724699e-05 -389.09917 0 947800 -389.09917 -389.09917 -1.1410252e-05 -1.2799725e-05 -1.0984659e-05 -1.0446372e-05 -389.09917 0 947844 -389.09917 -389.09917 6.9537104e-06 4.6517233e-06 6.2128275e-06 9.9965804e-06 -389.09917 0 Loop time of 0.645449 on 1 procs for 665 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 = -389.090601207 -389.099172431 -389.099172431 Force two-norm initial, final = 0.746089 1.82021e-08 Force max component initial, final = 0.629917 1.20708e-08 Final line search alpha, max atom move = 1 1.20708e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.547 | 0.547 | 0.547 | 0.0 | 84.75 Neigh | 0.024209 | 0.024209 | 0.024209 | 0.0 | 3.75 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 2.94 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.10 Other | | 0.05444 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 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 : 947844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947844 -389.03356 -389.03356 352.52614 259.45996 193.18371 604.93476 -389.03356 0 947900 -389.04404 -389.04404 5.1023084 -7.5653813 6.9836845 15.888622 -389.04404 0 948000 -389.04457 -389.04457 0.013582251 0.18039114 -0.25208772 0.11244334 -389.04457 0 948100 -389.04457 -389.04457 2.8122568 4.2981561 5.5343496 -1.3957355 -389.04457 0 948200 -389.04457 -389.04457 0.1905695 0.16030246 0.10329551 0.30811052 -389.04457 0 948300 -389.04457 -389.04457 0.00034543425 0.0029009071 -0.0025031032 0.00063849887 -389.04457 0 948400 -389.04457 -389.04457 4.1125805e-05 4.8780763e-05 2.9624498e-05 4.4972152e-05 -389.04457 0 948500 -389.04457 -389.04457 1.6126408e-07 -8.692362e-07 1.0942111e-06 2.588173e-07 -389.04457 0 948600 -389.04457 -389.04457 6.1252118e-09 4.2393737e-08 -2.8581518e-08 4.5634167e-09 -389.04457 0 948627 -389.04457 -389.04457 -1.0768314e-08 -1.7261811e-08 -1.5348267e-08 3.0513663e-10 -389.04457 0 Loop time of 0.827685 on 1 procs for 783 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033560017 -389.044571071 -389.044571071 Force two-norm initial, final = 0.866203 3.1528e-11 Force max component initial, final = 0.730974 2.08781e-11 Final line search alpha, max atom move = 1 2.08781e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6942 | 0.6942 | 0.6942 | 0.0 | 83.87 Neigh | 0.03578 | 0.03578 | 0.03578 | 0.0 | 4.32 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 2.98 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.10 Other | | 0.07208 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 948627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948627 -388.99876 -388.99876 384.25125 320.73116 183.61677 648.40582 -388.99876 0 948700 -389.01026 -389.01026 -39.205307 -33.075462 -49.928563 -34.611898 -389.01026 0 948800 -389.01061 -389.01061 -5.9352748 -8.4424928 -1.3238836 -8.0394482 -389.01061 0 948900 -389.01061 -389.01061 -3.3026255 -4.7509106 -0.51775418 -4.6392116 -389.01061 0 949000 -389.01062 -389.01062 -0.094807289 -0.082938592 -0.088794728 -0.11268855 -389.01062 0 949100 -389.01062 -389.01062 -0.2259786 -0.22540675 -0.098655191 -0.35387385 -389.01062 0 949200 -389.01062 -389.01062 -0.54690897 -0.43189807 -0.7977331 -0.41109576 -389.01062 0 949300 -389.01062 -389.01062 -0.22640039 -0.1961803 -0.14836115 -0.33465971 -389.01062 0 949400 -389.01062 -389.01062 -0.061667999 -0.16963756 -0.051439969 0.036073536 -389.01062 0 949500 -389.01062 -389.01062 -0.007710739 -0.010170557 -0.0071502299 -0.0058114305 -389.01062 0 949600 -389.01062 -389.01062 -0.024478632 -0.021403114 -0.024899883 -0.027132898 -389.01062 0 949700 -389.01062 -389.01062 -0.0056315374 -0.0046978299 -0.006780462 -0.0054163203 -389.01062 0 949800 -389.01062 -389.01062 8.5022551e-09 -6.1032961e-07 7.6819956e-07 -1.3236319e-07 -389.01062 0 949884 -389.01062 -389.01062 -1.1640525e-07 -3.9703897e-08 -1.342886e-07 -1.7522327e-07 -389.01062 0 Loop time of 1.29259 on 1 procs for 1257 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998762431 -389.010624074 -389.010624074 Force two-norm initial, final = 0.935772 2.73066e-10 Force max component initial, final = 0.784194 2.11924e-10 Final line search alpha, max atom move = 1 2.11924e-10 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0945 | 1.0945 | 1.0945 | 0.0 | 84.67 Neigh | 0.047643 | 0.047643 | 0.047643 | 0.0 | 3.69 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 2.95 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.10 Other | | 0.1108 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949884 -389.01233 -389.01233 -48.198357 -14.494884 -46.106444 -83.993744 -389.01233 0 949900 -389.01243 -389.01243 -6.8306647 -8.2960738 -4.8405119 -7.3554083 -389.01243 0 950000 -389.01247 -389.01247 -0.087394602 0.76878821 0.14644992 -1.1774219 -389.01247 0 950100 -389.01247 -389.01247 -0.0054320082 0.0005818929 -0.0057407859 -0.011137132 -389.01247 0 950200 -389.01247 -389.01247 -0.0020005051 -0.00033801927 0.0004090885 -0.0060725845 -389.01247 0 950300 -389.01247 -389.01247 -2.5068755e-05 0.00012238156 -1.2842654e-05 -0.00018474517 -389.01247 0 950400 -389.01247 -389.01247 2.7914746e-07 2.9617872e-06 1.1640604e-06 -3.2884052e-06 -389.01247 0 950500 -389.01247 -389.01247 1.1146551e-07 -1.3423813e-07 1.9411814e-07 2.7451652e-07 -389.01247 0 950550 -389.01247 -389.01247 6.5068099e-11 1.6639192e-09 -2.00764e-10 -1.2679509e-09 -389.01247 0 Loop time of 0.668191 on 1 procs for 666 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012328605 -389.01247131 -389.01247131 Force two-norm initial, final = 0.119582 6.70733e-12 Force max component initial, final = 0.10168 2.014e-12 Final line search alpha, max atom move = 1 2.014e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 86.28 Neigh | 0.015561 | 0.015561 | 0.015561 | 0.0 | 2.33 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 2.77 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.09 Other | | 0.05681 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 950550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950550 -388.98767 -388.98767 380.1289 352.73548 155.26336 632.38784 -388.98767 0 950600 -388.99741 -388.99741 -13.787084 34.382408 -31.408675 -44.334984 -388.99741 0 950700 -388.99803 -388.99803 2.1464858 6.1647823 1.0505577 -0.77588269 -388.99803 0 950800 -388.99804 -388.99804 2.2714103 5.9547179 -0.51457189 1.3740849 -388.99804 0 950900 -388.99804 -388.99804 0.44819468 0.128615 0.90154231 0.31442672 -388.99804 0 951000 -388.99804 -388.99804 -0.51833007 -0.67754158 -0.3332964 -0.54415224 -388.99804 0 951100 -388.99804 -388.99804 -0.1070865 -0.34377866 0.10933371 -0.086814549 -388.99804 0 951200 -388.99804 -388.99804 -0.050368692 0.014653534 -0.14943447 -0.016325143 -388.99804 0 951300 -388.99804 -388.99804 0.054141452 0.056053004 0.049161216 0.057210134 -388.99804 0 951400 -388.99804 -388.99804 -4.8394447e-05 -0.00073880501 0.00042453786 0.00016908381 -388.99804 0 951500 -388.99804 -388.99804 -6.7045926e-06 -2.0486994e-05 -3.1007508e-07 6.8329077e-07 -388.99804 0 951600 -388.99804 -388.99804 -1.4610648e-06 -1.3004889e-06 -1.1973808e-06 -1.8853248e-06 -388.99804 0 951700 -388.99804 -388.99804 -1.4686457e-08 -2.2190077e-08 -7.5403209e-09 -1.4328973e-08 -388.99804 0 951720 -388.99804 -388.99804 -2.8748323e-10 2.9462366e-09 -4.1297292e-09 3.2104296e-10 -388.99804 0 Loop time of 1.19529 on 1 procs for 1170 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 = -388.987668968 -388.998039836 -388.998039836 Force two-norm initial, final = 0.923637 7.56604e-12 Force max component initial, final = 0.765463 5.00398e-12 Final line search alpha, max atom move = 1 5.00398e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 84.09 Neigh | 0.054313 | 0.054313 | 0.054313 | 0.0 | 4.54 Comm | 0.035372 | 0.035372 | 0.035372 | 0.0 | 2.96 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.10 Other | | 0.09905 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 118 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 : 951720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951720 -388.99341 -388.99341 351.39491 355.01585 124.11518 575.05371 -388.99341 0 951800 -389.00068 -389.00068 -32.300888 -36.83496 -40.071263 -19.996442 -389.00068 0 951900 -389.00097 -389.00097 0.024853763 0.58937135 -0.23071878 -0.28409128 -389.00097 0 952000 -389.00098 -389.00098 -0.17670437 -1.0692928 -0.18081108 0.71999078 -389.00098 0 952100 -389.00098 -389.00098 -0.096312808 -0.073316892 -0.17311669 -0.04250484 -389.00098 0 952200 -389.00098 -389.00098 -0.018348292 -0.017381877 -0.019842959 -0.01782004 -389.00098 0 952300 -389.00098 -389.00098 -0.01424 -0.0071143625 -0.010230158 -0.025375479 -389.00098 0 952400 -389.00098 -389.00098 -0.00025995254 0.0014921607 0.0002598364 -0.0025318547 -389.00098 0 952500 -389.00098 -389.00098 -8.7113665e-07 -2.3682913e-06 4.2316022e-07 -6.6827883e-07 -389.00098 0 952515 -389.00098 -389.00098 3.2167358e-08 1.8185573e-06 -1.6059777e-06 -1.1607748e-07 -389.00098 0 Loop time of 0.804744 on 1 procs for 795 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993412092 -389.000976546 -389.000976546 Force two-norm initial, final = 0.853204 2.9636e-09 Force max component initial, final = 0.696692 2.20442e-09 Final line search alpha, max atom move = 1 2.20442e-09 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68075 | 0.68075 | 0.68075 | 0.0 | 84.59 Neigh | 0.034102 | 0.034102 | 0.034102 | 0.0 | 4.24 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 2.88 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06575 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 952515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952515 -389.00978 -389.00978 299.03524 324.60422 90.509974 481.99153 -389.00978 0 952600 -389.01432 -389.01432 4.9193854 -15.794892 1.2341799 29.318869 -389.01432 0 952700 -389.01442 -389.01442 -0.17784705 -1.139289 0.0052846016 0.60046329 -389.01442 0 952800 -389.01442 -389.01442 0.38003567 0.29728163 0.70614967 0.13667571 -389.01442 0 952900 -389.01442 -389.01442 9.1883287e-06 0.0022759542 -0.0010756247 -0.0011727645 -389.01442 0 953000 -389.01442 -389.01442 2.7087254e-05 2.0849385e-05 4.2623508e-05 1.7788868e-05 -389.01442 0 953100 -389.01442 -389.01442 -9.5558492e-08 -1.277395e-07 -5.6314847e-08 -1.0262113e-07 -389.01442 0 953200 -389.01442 -389.01442 1.0015914e-09 -2.0207513e-10 9.4808494e-10 2.2587645e-09 -389.01442 0 953217 -389.01442 -389.01442 1.591102e-10 4.489443e-10 7.55669e-11 -4.7180605e-11 -389.01442 0 Loop time of 0.765693 on 1 procs for 702 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 = -389.009778206 -389.014422156 -389.014422156 Force two-norm initial, final = 0.727941 1.32511e-12 Force max component initial, final = 0.584388 5.44514e-13 Final line search alpha, max atom move = 1 5.44514e-13 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62902 | 0.62902 | 0.62902 | 0.0 | 82.15 Neigh | 0.049213 | 0.049213 | 0.049213 | 0.0 | 6.43 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 2.99 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.09 Other | | 0.0637 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 100 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 : 953217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953217 -389.02917 -389.02917 232.95213 269.97814 58.720898 370.15734 -389.02917 0 953300 -389.03157 -389.03157 9.6159533 11.014016 12.792369 5.0414747 -389.03157 0 953400 -389.03161 -389.03161 0.89761734 0.41025765 1.6102661 0.67232831 -389.03161 0 953500 -389.03161 -389.03161 0.14379413 0.18778911 0.11739767 0.1261956 -389.03161 0 953600 -389.03161 -389.03161 0.29098692 0.25682182 0.3055306 0.31060834 -389.03161 0 953700 -389.03161 -389.03161 -0.0031323531 -0.059832539 0.1320931 -0.081657624 -389.03161 0 953800 -389.03161 -389.03161 -0.017744507 -0.019058915 -0.015957824 -0.018216782 -389.03161 0 953900 -389.03161 -389.03161 0.00076131094 0.0034063965 0.0032912646 -0.0044137283 -389.03161 0 954000 -389.03161 -389.03161 -0.0015296892 -0.0016310474 -0.0012318679 -0.0017261523 -389.03161 0 954100 -389.03161 -389.03161 -2.3741964e-07 -4.4067089e-07 -2.7117991e-06 2.4402111e-06 -389.03161 0 954200 -389.03161 -389.03161 7.0942078e-08 -1.4958148e-08 2.2063928e-07 7.1450974e-09 -389.03161 0 954278 -389.03161 -389.03161 -3.0264723e-09 2.2786009e-08 -4.7287356e-08 1.5421931e-08 -389.03161 0 Loop time of 1.10704 on 1 procs for 1061 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02917424 -389.031607908 -389.031607908 Force two-norm initial, final = 0.570476 6.69736e-11 Force max component initial, final = 0.449057 5.74005e-11 Final line search alpha, max atom move = 1 5.74005e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95023 | 0.95023 | 0.95023 | 0.0 | 85.84 Neigh | 0.029054 | 0.029054 | 0.029054 | 0.0 | 2.62 Comm | 0.03074 | 0.03074 | 0.03074 | 0.0 | 2.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.10 Other | | 0.09574 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 954278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954278 -389.04609 -389.04609 160.12779 199.28723 30.132932 250.96321 -389.04609 0 954300 -389.04695 -389.04695 -11.629306 -11.877266 -11.616498 -11.394154 -389.04695 0 954400 -389.04712 -389.04712 1.2406834 -0.42826941 1.9277978 2.2225218 -389.04712 0 954500 -389.04713 -389.04713 -0.55272053 -0.75711933 -0.30974172 -0.59130055 -389.04713 0 954600 -389.04713 -389.04713 0.0076142002 0.11852279 -0.21395963 0.11827945 -389.04713 0 954700 -389.04713 -389.04713 0.00087895565 0.066393916 -0.092766069 0.02900902 -389.04713 0 954800 -389.04713 -389.04713 4.0848168e-06 -0.00012863209 0.00017006365 -2.9177114e-05 -389.04713 0 954886 -389.04713 -389.04713 1.2683891e-06 -1.6062896e-05 -1.9951411e-06 2.1863204e-05 -389.04713 0 Loop time of 0.665098 on 1 procs for 608 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 = -389.046088754 -389.047125243 -389.047125243 Force two-norm initial, final = 0.396997 3.31528e-08 Force max component initial, final = 0.304582 2.65348e-08 Final line search alpha, max atom move = 1 2.65348e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5615 | 0.5615 | 0.5615 | 0.0 | 84.42 Neigh | 0.026309 | 0.026309 | 0.026309 | 0.0 | 3.96 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 2.93 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.09 Other | | 0.0571 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 954886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954886 -389.05695 -389.05695 88.4782 123.3124 5.3462802 136.77592 -389.05695 0 954900 -389.05718 -389.05718 -77.665623 -101.43064 -62.073289 -69.492937 -389.05718 0 955000 -389.05725 -389.05725 -1.5374031 -1.3482792 -1.865253 -1.3986772 -389.05725 0 955100 -389.05725 -389.05725 0.019265476 0.059216805 -0.13541317 0.13399279 -389.05725 0 955200 -389.05725 -389.05725 0.0055884516 0.0036528186 0.0079565788 0.0051559573 -389.05725 0 955203 -389.05725 -389.05725 -0.0016109745 -0.00066413683 -0.001796381 -0.0023724055 -389.05725 0 Loop time of 0.320873 on 1 procs for 317 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05694708 -389.05724597 -389.05724597 Force two-norm initial, final = 0.226895 3.80667e-06 Force max component initial, final = 0.166042 2.88007e-06 Final line search alpha, max atom move = 1 2.88007e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27393 | 0.27393 | 0.27393 | 0.0 | 85.37 Neigh | 0.010416 | 0.010416 | 0.010416 | 0.0 | 3.25 Comm | 0.0090098 | 0.0090098 | 0.0090098 | 0.0 | 2.81 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.09 Other | | 0.02714 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 955203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955203 -389.05985 -389.05985 20.324148 46.960372 -16.742762 30.754835 -389.05985 0 955300 -389.05987 -389.05987 -1.0862162 -1.820114 -0.92794271 -0.51059191 -389.05987 0 955400 -389.05987 -389.05987 -0.62285935 -0.65045104 -0.22885672 -0.98927028 -389.05987 0 955500 -389.05987 -389.05987 -0.25534815 -0.2857281 -0.57715687 0.096840515 -389.05987 0 955600 -389.05987 -389.05987 -0.05422618 -0.098495393 0.018690726 -0.082873873 -389.05987 0 955700 -389.05987 -389.05987 4.2776617e-06 0.00011643827 -0.00026546053 0.00016185524 -389.05987 0 955800 -389.05987 -389.05987 -2.8414679e-06 -2.8073032e-06 -2.9382327e-06 -2.7788679e-06 -389.05987 0 955900 -389.05987 -389.05987 -6.1941817e-09 4.1868872e-08 -5.9425404e-08 -1.0260133e-09 -389.05987 0 956000 -389.05987 -389.05987 5.907638e-09 -6.3733612e-09 1.6168605e-08 7.9276702e-09 -389.05987 0 956100 -389.05987 -389.05987 8.5195072e-10 1.5343172e-09 1.4596907e-09 -4.3815582e-10 -389.05987 0 956114 -389.05987 -389.05987 5.8470924e-10 7.7520376e-10 4.1986888e-10 5.5905509e-10 -389.05987 0 Loop time of 0.889798 on 1 procs for 911 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059851107 -389.05986771 -389.05986771 Force two-norm initial, final = 0.0716342 1.55163e-12 Force max component initial, final = 0.0570164 9.41184e-13 Final line search alpha, max atom move = 1 9.41184e-13 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78598 | 0.78598 | 0.78598 | 0.0 | 88.33 Neigh | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.31 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 2.68 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.10 Other | | 0.07617 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 956114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956114 -389.05428 -389.05428 -46.067438 -29.279455 -37.862569 -71.060291 -389.05428 0 956200 -389.05436 -389.05436 0.6891879 0.25925268 -1.0126676 2.8209787 -389.05436 0 956300 -389.05436 -389.05436 0.025226372 0.027120071 0.023385025 0.025174021 -389.05436 0 956301 -389.05436 -389.05436 -0.009956098 -0.010347878 -0.01259857 -0.0069218464 -389.05436 0 Loop time of 0.204709 on 1 procs for 187 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 = -389.054283718 -389.054363519 -389.054363519 Force two-norm initial, final = 0.10589 3.96119e-05 Force max component initial, final = 0.0862798 1.5296e-05 Final line search alpha, max atom move = 1 1.5296e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16833 | 0.16833 | 0.16833 | 0.0 | 82.23 Neigh | 0.013467 | 0.013467 | 0.013467 | 0.0 | 6.58 Comm | 0.0060663 | 0.0060663 | 0.0060663 | 0.0 | 2.96 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.10 Other | | 0.01661 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 956301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956301 -389.04105 -389.04105 -112.712 -105.28835 -59.76024 -173.0874 -389.04105 0 956400 -389.04154 -389.04154 -1.4615672 -2.6308013 -0.99404972 -0.75985072 -389.04154 0 956500 -389.04154 -389.04154 -0.65673148 -1.2453949 -0.25540104 -0.46939849 -389.04154 0 956600 -389.04154 -389.04154 -1.2116742 -2.1660806 -1.3577542 -0.11118785 -389.04154 0 956700 -389.04154 -389.04154 0.083087403 0.17641888 -0.33010456 0.40294789 -389.04154 0 956800 -389.04155 -389.04155 0.0015502846 0.0019020194 0.00038994843 0.0023588859 -389.04155 0 956900 -389.04155 -389.04155 0.00036845196 0.00031552801 0.00043964292 0.00035018495 -389.04155 0 957000 -389.04155 -389.04155 6.2159793e-08 7.1918797e-08 9.4915031e-08 1.9645549e-08 -389.04155 0 957090 -389.04155 -389.04155 9.721428e-10 -6.8140366e-10 5.0045522e-09 -1.4067202e-09 -389.04155 0 Loop time of 0.774761 on 1 procs for 789 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 = -389.041048219 -389.041545008 -389.041545008 Force two-norm initial, final = 0.260935 2.05248e-11 Force max component initial, final = 0.210143 6.07468e-12 Final line search alpha, max atom move = 1 6.07468e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67121 | 0.67121 | 0.67121 | 0.0 | 86.63 Neigh | 0.016509 | 0.016509 | 0.016509 | 0.0 | 2.13 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 2.79 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.10 Other | | 0.06456 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19375 ave 19375 max 19375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19375 Ave neighs/atom = 167.026 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 : 957090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957090 -389.02239 -389.02239 -181.37459 -180.64538 -84.020115 -279.45828 -389.02239 0 957100 -389.02337 -389.02337 -76.978928 -114.26918 -36.462035 -80.205572 -389.02337 0 957200 -389.02378 -389.02378 0.3201239 6.2052047 -7.3866451 2.1418121 -389.02378 0 957300 -389.02379 -389.02379 -0.081930197 -0.53933246 -0.35597042 0.64951229 -389.02379 0 957400 -389.02379 -389.02379 0.0052624966 0.0023301222 0.00924463 0.0042127377 -389.02379 0 957500 -389.02379 -389.02379 0.00022938409 0.001051478 0.0038055747 -0.0041689003 -389.02379 0 957600 -389.02379 -389.02379 5.4996451e-07 2.153776e-05 -1.8150086e-05 -1.7377808e-06 -389.02379 0 957658 -389.02379 -389.02379 1.4088625e-07 2.0668539e-07 1.2291495e-07 9.3058427e-08 -389.02379 0 Loop time of 0.566303 on 1 procs for 568 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022391886 -389.023787023 -389.023787023 Force two-norm initial, final = 0.423853 4.00808e-10 Force max component initial, final = 0.339224 2.50828e-10 Final line search alpha, max atom move = 1 2.50828e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48832 | 0.48832 | 0.48832 | 0.0 | 86.23 Neigh | 0.014852 | 0.014852 | 0.014852 | 0.0 | 2.62 Comm | 0.015555 | 0.015555 | 0.015555 | 0.0 | 2.75 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.09 Other | | 0.0469 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 957658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957658 -389.00229 -389.00229 -251.3752 -251.74134 -111.0009 -391.38335 -389.00229 0 957700 -389.00508 -389.00508 -18.327193 -28.601848 31.143181 -57.522912 -389.00508 0 957800 -389.00525 -389.00525 3.7701351 4.0395625 -1.7906626 9.0615054 -389.00525 0 957900 -389.00528 -389.00528 4.5750205 4.3975545 10.557878 -1.2303712 -389.00528 0 958000 -389.0053 -389.0053 4.0971169 6.0532425 0.9014542 5.3366541 -389.0053 0 958100 -389.00532 -389.00532 -4.9214536 -9.8210757 -4.1810781 -0.76220704 -389.00532 0 958200 -389.00532 -389.00532 0.0071548905 0.011450651 0.015485421 -0.0054713997 -389.00532 0 958300 -389.00532 -389.00532 0.00013913188 -0.0032919036 -0.0027918369 0.0065011362 -389.00532 0 958400 -389.00532 -389.00532 8.454784e-06 0.00050521731 -0.00061177577 0.00013192282 -389.00532 0 958500 -389.00532 -389.00532 1.9424611e-06 2.0375523e-06 2.0812423e-06 1.7085886e-06 -389.00532 0 958549 -389.00532 -389.00532 -9.4600825e-09 -4.3528488e-09 -1.2181893e-08 -1.1845506e-08 -389.00532 0 Loop time of 0.957176 on 1 procs for 891 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002293892 -389.005324161 -389.005324161 Force two-norm initial, final = 0.590953 2.15593e-11 Force max component initial, final = 0.474932 1.47736e-11 Final line search alpha, max atom move = 1 1.47736e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78646 | 0.78646 | 0.78646 | 0.0 | 82.16 Neigh | 0.062951 | 0.062951 | 0.062951 | 0.0 | 6.58 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 3.03 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.10 Other | | 0.07768 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958549 -388.98696 -388.98696 -321.57846 -313.73408 -140.9268 -510.07449 -388.98696 0 958600 -388.99231 -388.99231 -38.643944 -48.581844 -37.864511 -29.485478 -388.99231 0 958700 -388.99271 -388.99271 -5.6195947 -2.1505685 -6.0699575 -8.6382582 -388.99271 0 958800 -388.99271 -388.99271 -3.0880047 -0.10323101 -4.6056594 -4.5551236 -388.99271 0 958900 -388.99272 -388.99272 -1.4098121 -1.4731854 -0.83521649 -1.9210345 -388.99272 0 959000 -388.99273 -388.99273 -0.35927667 0.028754581 -0.52583698 -0.5807476 -388.99273 0 959100 -388.99273 -388.99273 -0.00063351518 0.033027963 0.0027349112 -0.037663419 -388.99273 0 959200 -388.99273 -388.99273 0.00010445986 0.00011798808 9.347392e-05 0.00010191758 -388.99273 0 959300 -388.99273 -388.99273 1.9747998e-06 -1.3578588e-06 8.6516665e-06 -1.3694084e-06 -388.99273 0 959363 -388.99273 -388.99273 2.4355473e-08 2.5034479e-08 1.6274101e-08 3.1757839e-08 -388.99273 0 Loop time of 0.876965 on 1 procs for 814 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986955945 -388.992732517 -388.992732517 Force two-norm initial, final = 0.760369 5.97918e-11 Force max component initial, final = 0.618652 3.85175e-11 Final line search alpha, max atom move = 1 3.85175e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72767 | 0.72767 | 0.72767 | 0.0 | 82.98 Neigh | 0.051858 | 0.051858 | 0.051858 | 0.0 | 5.91 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 2.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.16 Other | | 0.07046 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 109 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 : 959363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959363 -388.98527 -388.98527 -386.81712 -358.60511 -172.05325 -629.79302 -388.98527 0 959400 -388.99356 -388.99356 -232.87356 -358.47837 -57.010943 -283.13137 -388.99356 0 959500 -388.99496 -388.99496 -8.2438156 -13.353724 -10.740277 -0.63744644 -388.99496 0 959600 -388.99503 -388.99503 0.48481312 2.58344 0.41639054 -1.5453912 -388.99503 0 959700 -388.99503 -388.99503 0.00030008309 0.0035746569 0.0040263196 -0.0067007273 -388.99503 0 959800 -388.99503 -388.99503 0.00041538835 0.0047278728 -0.00036897041 -0.0031127373 -388.99503 0 959900 -388.99503 -388.99503 1.0396298e-05 -4.216614e-05 2.8535923e-05 4.481911e-05 -388.99503 0 960000 -388.99503 -388.99503 5.3510586e-06 4.788795e-06 5.6077579e-06 5.6566228e-06 -388.99503 0 960027 -388.99503 -388.99503 -1.9331182e-06 -2.2416187e-06 -1.7831301e-06 -1.7746059e-06 -388.99503 0 Loop time of 0.739741 on 1 procs for 664 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985266029 -388.995030946 -388.995030946 Force two-norm initial, final = 0.921625 4.16987e-09 Force max component initial, final = 0.763306 2.71449e-09 Final line search alpha, max atom move = 1 2.71449e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58919 | 0.58919 | 0.58919 | 0.0 | 79.65 Neigh | 0.070348 | 0.070348 | 0.070348 | 0.0 | 9.51 Comm | 0.023017 | 0.023017 | 0.023017 | 0.0 | 3.11 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.08 Other | | 0.05642 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960027 -389.00789 -389.00789 -437.79261 -375.93202 -200.56204 -736.88376 -389.00789 0 960100 -389.02091 -389.02091 8.7941855 22.08995 -2.4817065 6.774313 -389.02091 0 960200 -389.02186 -389.02186 -4.8007255 -5.8657617 -1.6345788 -6.901836 -389.02186 0 960300 -389.0219 -389.0219 -0.46124997 -0.69193529 -0.68415277 -0.0076618402 -389.0219 0 960400 -389.0219 -389.0219 0.22254891 0.22077747 0.19099975 0.25586952 -389.0219 0 960500 -389.0219 -389.0219 -0.0052806249 0.0097760963 -0.0013659596 -0.024252011 -389.0219 0 960600 -389.0219 -389.0219 -0.016347285 -0.024698699 -0.022878358 -0.0014647973 -389.0219 0 960700 -389.0219 -389.0219 0.026201546 0.045355786 0.020910827 0.012338024 -389.0219 0 960800 -389.0219 -389.0219 0.00043012632 0.013554113 0.0006629871 -0.012926721 -389.0219 0 960900 -389.0219 -389.0219 0.00037597452 9.6353499e-05 0.00036372426 0.00066784581 -389.0219 0 961000 -389.0219 -389.0219 2.6182892e-07 -3.0871205e-07 1.5592869e-06 -4.6508804e-07 -389.0219 0 961100 -389.0219 -389.0219 1.569396e-08 -1.1856229e-07 1.4578178e-07 1.9862395e-08 -389.0219 0 961200 -389.0219 -389.0219 1.5176389e-08 -9.7428081e-09 3.8407423e-08 1.6864551e-08 -389.0219 0 Loop time of 1.23624 on 1 procs for 1173 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007888344 -389.02189962 -389.02189962 Force two-norm initial, final = 1.0547 5.21802e-11 Force max component initial, final = 0.892235 4.64463e-11 Final line search alpha, max atom move = 1 4.64463e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 83.95 Neigh | 0.058651 | 0.058651 | 0.058651 | 0.0 | 4.74 Comm | 0.035877 | 0.035877 | 0.035877 | 0.0 | 2.90 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.09 Other | | 0.1025 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961200 -389.06266 -389.06266 -460.14715 -356.40129 -218.80652 -805.23363 -389.06266 0 961300 -389.07827 -389.07827 -74.418886 -109.37547 -81.881008 -32.000181 -389.07827 0 961400 -389.07872 -389.07872 -2.4454363 -2.4922579 -3.326046 -1.5180049 -389.07872 0 961500 -389.07873 -389.07873 -0.65151533 -0.55214936 -1.2755909 -0.12680572 -389.07873 0 961600 -389.07873 -389.07873 0.026837682 -0.083261779 -0.20517718 0.36895201 -389.07873 0 961700 -389.07873 -389.07873 0.0048460122 -0.043463036 -0.0074613294 0.065462403 -389.07873 0 961800 -389.07873 -389.07873 0.031688641 0.10514087 0.08866581 -0.098740755 -389.07873 0 961900 -389.07873 -389.07873 -0.0058228617 -0.011232351 0.052204947 -0.058441181 -389.07873 0 962000 -389.07873 -389.07873 0.0020321362 0.0040283595 -0.0084743895 0.010542439 -389.07873 0 962100 -389.07873 -389.07873 -4.0544676e-08 1.8578184e-06 1.8803887e-07 -2.1674913e-06 -389.07873 0 962200 -389.07873 -389.07873 -1.0665642e-08 -2.8018301e-08 4.1037324e-09 -8.0823591e-09 -389.07873 0 962246 -389.07873 -389.07873 -1.1992219e-08 -3.0948465e-08 7.0652129e-09 -1.2093404e-08 -389.07873 0 Loop time of 1.07331 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06266333 -389.078729557 -389.078729557 Force two-norm initial, final = 1.12609 4.15764e-11 Force max component initial, final = 0.973854 3.7381e-11 Final line search alpha, max atom move = 1 3.7381e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90523 | 0.90523 | 0.90523 | 0.0 | 84.34 Neigh | 0.049053 | 0.049053 | 0.049053 | 0.0 | 4.57 Comm | 0.030765 | 0.030765 | 0.030765 | 0.0 | 2.87 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.09 Other | | 0.08712 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 111 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 : 962246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962246 -389.1475 -389.1475 -444.24107 -302.40574 -218.98188 -811.33559 -389.1475 0 962300 -389.16036 -389.16036 -137.48368 -22.271892 -237.31683 -152.86231 -389.16036 0 962400 -389.16203 -389.16203 1.1399538 9.3928604 2.4456369 -8.4186358 -389.16203 0 962500 -389.16205 -389.16205 0.37922412 1.8537614 -2.0079686 1.2918796 -389.16205 0 962600 -389.16206 -389.16206 -0.051635291 0.14576238 -0.12105844 -0.17960982 -389.16206 0 962700 -389.16206 -389.16206 -5.8420806e-05 -0.00039082209 0.0006809454 -0.00046538573 -389.16206 0 962800 -389.16206 -389.16206 -2.0693785e-05 -2.2906812e-05 -1.7611081e-05 -2.1563462e-05 -389.16206 0 962900 -389.16206 -389.16206 -5.7264857e-08 6.254934e-08 -5.8547129e-08 -1.7579678e-07 -389.16206 0 962961 -389.16206 -389.16206 2.2280569e-09 1.0334516e-08 1.6903042e-10 -3.8193752e-09 -389.16206 0 Loop time of 0.737915 on 1 procs for 715 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147499375 -389.16205521 -389.16205521 Force two-norm initial, final = 1.11001 1.95872e-11 Force max component initial, final = 0.980054 1.24681e-11 Final line search alpha, max atom move = 1 1.24681e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62737 | 0.62737 | 0.62737 | 0.0 | 85.02 Neigh | 0.029736 | 0.029736 | 0.029736 | 0.0 | 4.03 Comm | 0.020599 | 0.020599 | 0.020599 | 0.0 | 2.79 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.09 Other | | 0.0594 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 71 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 : 962961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962961 -389.25006 -389.25006 -397.15522 -233.33691 -200.77957 -757.34916 -389.25006 0 963000 -389.25995 -389.25995 -36.557533 -22.814944 -153.72255 66.864889 -389.25995 0 963100 -389.261 -389.261 -11.756767 1.5342809 -20.063078 -16.741504 -389.261 0 963200 -389.26102 -389.26102 -6.670866 -10.705671 -6.0386512 -3.2682761 -389.26102 0 963300 -389.26104 -389.26104 -2.4793155 -4.3735659 -1.231177 -1.8332035 -389.26104 0 963400 -389.26105 -389.26105 0.010147461 0.025581937 -0.011238227 0.016098674 -389.26105 0 963500 -389.26105 -389.26105 -0.0077260506 -0.0060497794 -0.011766408 -0.0053619642 -389.26105 0 963600 -389.26105 -389.26105 0.0036652414 -0.0027941539 0.0081112571 0.0056786208 -389.26105 0 963700 -389.26105 -389.26105 5.7323624e-05 0.00014742212 0.00018661598 -0.00016206723 -389.26105 0 963800 -389.26105 -389.26105 6.9049227e-05 7.6451639e-05 7.065061e-05 6.0045431e-05 -389.26105 0 963873 -389.26105 -389.26105 6.6627826e-08 -1.0655928e-06 9.5331241e-07 3.1216388e-07 -389.26105 0 Loop time of 0.990792 on 1 procs for 912 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250058414 -389.261047642 -389.261047642 Force two-norm initial, final = 1.01687 1.77028e-09 Force max component initial, final = 0.913877 1.28446e-09 Final line search alpha, max atom move = 1 1.28446e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80663 | 0.80663 | 0.80663 | 0.0 | 81.41 Neigh | 0.076401 | 0.076401 | 0.076401 | 0.0 | 7.71 Comm | 0.029594 | 0.029594 | 0.029594 | 0.0 | 2.99 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.09 Other | | 0.07707 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 166 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963873 -389.35541 -389.35541 -335.41699 -171.5871 -170.24543 -664.41843 -389.35541 0 963900 -389.36152 -389.36152 20.781871 23.684532 92.484477 -53.823395 -389.36152 0 964000 -389.36272 -389.36272 8.219874 8.2181184 7.9102894 8.5312144 -389.36272 0 964100 -389.36274 -389.36274 0.85135685 0.99184146 0.72147781 0.84075127 -389.36274 0 964200 -389.36274 -389.36274 0.36696145 0.39496213 0.37964439 0.32627783 -389.36274 0 964300 -389.36274 -389.36274 -0.0052056359 -0.18980669 -0.11538386 0.28957365 -389.36274 0 964400 -389.36274 -389.36274 -0.00053342183 -9.9302641e-05 -0.00097866887 -0.00052229397 -389.36274 0 964466 -389.36274 -389.36274 -3.7021511e-05 0.00038781665 -0.00077868432 0.00027980315 -389.36274 0 Loop time of 0.668455 on 1 procs for 593 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355408734 -389.362739187 -389.362739187 Force two-norm initial, final = 0.879241 1.10413e-06 Force max component initial, final = 0.801077 9.38279e-07 Final line search alpha, max atom move = 1 9.38279e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53593 | 0.53593 | 0.53593 | 0.0 | 80.17 Neigh | 0.059571 | 0.059571 | 0.059571 | 0.0 | 8.91 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 3.00 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.08 Other | | 0.05225 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964466 -389.45144 -389.45144 -272.88112 -130.85091 -133.96016 -553.83229 -389.45144 0 964500 -389.45545 -389.45545 115.53434 125.52887 170.72239 50.351758 -389.45545 0 964600 -389.45588 -389.45588 1.3680768 4.095115 -1.705091 1.7142063 -389.45588 0 964700 -389.45588 -389.45588 -0.019181942 0.025372162 0.33029745 -0.41321544 -389.45588 0 964800 -389.45588 -389.45588 0.002924811 0.008792484 0.0035674207 -0.0035854718 -389.45588 0 964845 -389.45588 -389.45588 -6.0286153e-05 0.00019752807 0.00022248162 -0.00060086815 -389.45588 0 Loop time of 0.415926 on 1 procs for 379 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.451435033 -389.455883063 -389.455883063 Force two-norm initial, final = 0.725945 2.64268e-06 Force max component initial, final = 0.667336 7.63782e-07 Final line search alpha, max atom move = 1 7.63782e-07 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33824 | 0.33824 | 0.33824 | 0.0 | 81.32 Neigh | 0.030931 | 0.030931 | 0.030931 | 0.0 | 7.44 Comm | 0.012535 | 0.012535 | 0.012535 | 0.0 | 3.01 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.10 Other | | 0.03373 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 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 : 964845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964845 -389.53006 -389.53006 -215.65546 -113.31281 -96.429848 -437.22371 -389.53006 0 964900 -389.53239 -389.53239 -17.719351 14.128669 -36.863948 -30.422775 -389.53239 0 965000 -389.53249 -389.53249 1.0112085 0.81674367 1.3319208 0.88496099 -389.53249 0 965100 -389.53249 -389.53249 -0.68321715 -2.0563 -0.067595475 0.074243976 -389.53249 0 965200 -389.53249 -389.53249 0.0089770424 0.28352393 0.072376663 -0.32896947 -389.53249 0 965300 -389.53249 -389.53249 0.024566407 -0.14893175 0.13665933 0.085971643 -389.53249 0 965400 -389.5325 -389.5325 0.0011710995 0.00063727574 0.00057943228 0.0022965906 -389.5325 0 965500 -389.5325 -389.5325 1.5603087e-06 2.8576834e-06 8.4238658e-06 -6.600623e-06 -389.5325 0 965600 -389.5325 -389.5325 2.1850351e-08 5.2870695e-08 1.1189948e-08 1.4904104e-09 -389.5325 0 965700 -389.5325 -389.5325 9.4318466e-08 9.8140817e-08 1.1982423e-07 6.4990349e-08 -389.5325 0 965773 -389.5325 -389.5325 7.0570069e-11 1.5406641e-10 1.3078723e-09 -1.2502285e-09 -389.5325 0 Loop time of 0.965627 on 1 procs for 928 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.530061874 -389.532495022 -389.532495022 Force two-norm initial, final = 0.571847 3.03356e-12 Force max component initial, final = 0.526595 1.57463e-12 Final line search alpha, max atom move = 1 1.57463e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82126 | 0.82126 | 0.82126 | 0.0 | 85.05 Neigh | 0.037929 | 0.037929 | 0.037929 | 0.0 | 3.93 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.09 Other | | 0.07863 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 78 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 : 965773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965773 -389.5867 -389.5867 -157.58595 -100.813 -59.428446 -312.51641 -389.5867 0 965800 -389.58766 -389.58766 -79.522145 -38.303025 -99.75974 -100.50367 -389.58766 0 965900 -389.58779 -389.58779 2.2533508 -0.14771518 6.1606527 0.74711501 -389.58779 0 966000 -389.5878 -389.5878 1.0939418 -1.220767 -1.3255996 5.8281921 -389.5878 0 966100 -389.58781 -389.58781 1.3955292 0.82896185 3.4972279 -0.13960223 -389.58781 0 966200 -389.58781 -389.58781 -0.017608379 -0.075749044 -0.38904982 0.41197373 -389.58781 0 966300 -389.58781 -389.58781 0.077917644 0.027841019 0.090692873 0.11521904 -389.58781 0 966385 -389.58781 -389.58781 -0.020062811 -0.0079215741 -0.048998071 -0.0032687891 -389.58781 0 Loop time of 0.69616 on 1 procs for 612 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586702259 -389.58781076 -389.58781076 Force two-norm initial, final = 0.411798 6.08553e-05 Force max component initial, final = 0.376276 5.89781e-05 Final line search alpha, max atom move = 1 5.89781e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57551 | 0.57551 | 0.57551 | 0.0 | 82.67 Neigh | 0.042597 | 0.042597 | 0.042597 | 0.0 | 6.12 Comm | 0.020091 | 0.020091 | 0.020091 | 0.0 | 2.89 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.09 Other | | 0.0572 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19535 ave 19535 max 19535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19535 Ave neighs/atom = 168.405 Neighbor list builds = 92 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 : 966385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966385 -389.61947 -389.61947 -94.298398 -74.692316 -24.43916 -183.76372 -389.61947 0 966400 -389.61974 -389.61974 2.4479453 -0.49975923 10.155618 -2.3120227 -389.61974 0 966500 -389.61981 -389.61981 0.83513984 4.0043099 -0.18252317 -1.3163672 -389.61981 0 966600 -389.61981 -389.61981 0.67605003 1.1597795 0.43503349 0.43333711 -389.61981 0 966700 -389.61981 -389.61981 0.24722684 -0.092633985 0.46629691 0.3680176 -389.61981 0 966799 -389.61981 -389.61981 -0.012937598 -0.013928754 -0.010643354 -0.014240687 -389.61981 0 Loop time of 0.446314 on 1 procs for 414 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 = -389.61946842 -389.619814705 -389.619814705 Force two-norm initial, final = 0.245703 3.51342e-05 Force max component initial, final = 0.221207 1.71434e-05 Final line search alpha, max atom move = 1 1.71434e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37439 | 0.37439 | 0.37439 | 0.0 | 83.88 Neigh | 0.022069 | 0.022069 | 0.022069 | 0.0 | 4.94 Comm | 0.012702 | 0.012702 | 0.012702 | 0.0 | 2.85 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.10 Other | | 0.03662 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 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 : 966799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966799 -389.62898 -389.62898 -30.952973 -39.793367 6.4959216 -59.561475 -389.62898 0 966800 -389.62898 -389.62898 14.341497 8.7750867 37.457231 -3.2078266 -389.62898 0 966900 -389.62901 -389.62901 -0.38066462 0.33476088 -0.047780975 -1.4289738 -389.62901 0 967000 -389.62901 -389.62901 -0.84295577 -0.52063418 -1.2673865 -0.74084658 -389.62901 0 967100 -389.62901 -389.62901 -0.19426036 -0.79840817 0.24681366 -0.031186576 -389.62901 0 967200 -389.62901 -389.62901 -0.059575518 -0.27895749 0.062329503 0.037901436 -389.62901 0 967300 -389.62901 -389.62901 -0.013757792 -0.0057594661 -0.013127323 -0.022386586 -389.62901 0 967400 -389.62901 -389.62901 -0.02617948 -0.027449707 -0.029915363 -0.021173369 -389.62901 0 967500 -389.62901 -389.62901 -0.045640875 -0.044468285 -0.043757373 -0.048696968 -389.62901 0 967600 -389.62901 -389.62901 3.9635191e-06 5.441775e-06 2.5433377e-06 3.9054447e-06 -389.62901 0 967700 -389.62901 -389.62901 -1.559477e-08 8.4894496e-09 -2.5015532e-08 -3.0258228e-08 -389.62901 0 967731 -389.62901 -389.62901 1.4944837e-09 3.6467004e-09 -1.0091729e-09 1.8459235e-09 -389.62901 0 Loop time of 0.912924 on 1 procs for 932 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.6289771 -389.629008529 -389.629008529 Force two-norm initial, final = 0.0876545 1.09219e-11 Force max component initial, final = 0.0716887 4.38915e-12 Final line search alpha, max atom move = 1 4.38915e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80736 | 0.80736 | 0.80736 | 0.0 | 88.44 Neigh | 0.0040629 | 0.0040629 | 0.0040629 | 0.0 | 0.45 Comm | 0.024106 | 0.024106 | 0.024106 | 0.0 | 2.64 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.10 Other | | 0.0763 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 967731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967731 -389.61802 -389.61802 27.848242 -2.4565097 31.573588 54.427649 -389.61802 0 967800 -389.61805 -389.61805 0.38071168 0.33859896 0.40381565 0.39972042 -389.61805 0 967900 -389.61805 -389.61805 0.14353181 0.13839552 0.12689843 0.16530148 -389.61805 0 968000 -389.61805 -389.61805 0.023108928 0.060086154 0.054123497 -0.044882866 -389.61805 0 968100 -389.61805 -389.61805 0.00079156532 -0.024735525 0.026593992 0.00051622884 -389.61805 0 968182 -389.61805 -389.61805 1.0189509e-07 -4.2517552e-05 -0.0001198342 0.00016265744 -389.61805 0 Loop time of 0.442936 on 1 procs for 451 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 = -389.618015215 -389.618050532 -389.618050532 Force two-norm initial, final = 0.0776766 2.61448e-07 Force max component initial, final = 0.065507 1.95764e-07 Final line search alpha, max atom move = 1 1.95764e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38749 | 0.38749 | 0.38749 | 0.0 | 87.48 Neigh | 0.0058742 | 0.0058742 | 0.0058742 | 0.0 | 1.33 Comm | 0.011887 | 0.011887 | 0.011887 | 0.0 | 2.68 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.10 Other | | 0.03718 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 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 : 968182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968182 -389.59097 -389.59097 79.057142 33.098437 49.653994 154.41899 -389.59097 0 968200 -389.59118 -389.59118 -6.4934972 -8.3891249 -4.2521098 -6.839257 -389.59118 0 968300 -389.5912 -389.5912 -3.8022235 -4.8783345 -4.0124924 -2.5158435 -389.5912 0 968400 -389.5912 -389.5912 -1.8821331 -1.5879968 -2.3037445 -1.754658 -389.5912 0 968500 -389.59121 -389.59121 -1.3910208 -1.8734713 -0.85804817 -1.4415428 -389.59121 0 968600 -389.59121 -389.59121 -1.4200689 -1.4227907 -2.0335112 -0.80390478 -389.59121 0 968700 -389.59121 -389.59121 0.00010146767 -1.7070809e-05 0.00062392818 -0.00030245436 -389.59121 0 968703 -389.59121 -389.59121 0.00017018398 0.00033173155 0.00071572404 -0.00053690363 -389.59121 0 Loop time of 0.510639 on 1 procs for 521 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590969225 -389.591209924 -389.591209924 Force two-norm initial, final = 0.203502 3.25368e-06 Force max component initial, final = 0.185859 8.6156e-07 Final line search alpha, max atom move = 1 8.6156e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44216 | 0.44216 | 0.44216 | 0.0 | 86.59 Neigh | 0.011926 | 0.011926 | 0.011926 | 0.0 | 2.34 Comm | 0.013922 | 0.013922 | 0.013922 | 0.0 | 2.73 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.09 Other | | 0.04208 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 968703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968703 -389.55318 -389.55318 120.23622 63.498015 59.974278 237.23636 -389.55318 0 968800 -389.55372 -389.55372 1.1731592 0.80322217 0.99622181 1.7200335 -389.55372 0 968900 -389.55372 -389.55372 1.6044918 1.6965339 2.4445821 0.67235946 -389.55372 0 969000 -389.55372 -389.55372 1.4867659 1.5301651 2.5977345 0.33239791 -389.55372 0 969100 -389.55373 -389.55373 0.1775535 -0.1586139 0.22972222 0.46155217 -389.55373 0 969200 -389.55373 -389.55373 0.058997164 0.11835492 0.070084372 -0.011447797 -389.55373 0 969300 -389.55373 -389.55373 0.071748731 0.036686649 0.19709338 -0.018533834 -389.55373 0 969400 -389.55373 -389.55373 0.0428691 0.024736699 0.014453665 0.089416937 -389.55373 0 969500 -389.55373 -389.55373 0.00040576383 -0.0013888878 -0.0012791135 0.0038852928 -389.55373 0 969600 -389.55373 -389.55373 -0.00075413717 -0.00082949955 -0.00079616051 -0.00063675145 -389.55373 0 969700 -389.55373 -389.55373 -3.7637111e-05 -0.00013208966 0.00031065376 -0.00029147543 -389.55373 0 969800 -389.55373 -389.55373 -5.1025606e-05 -5.9468067e-05 -3.9886601e-05 -5.3722149e-05 -389.55373 0 969871 -389.55373 -389.55373 2.1391803e-08 4.8763409e-08 -3.8900319e-08 5.4312318e-08 -389.55373 0 Loop time of 1.17746 on 1 procs for 1168 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553182148 -389.553725364 -389.553725364 Force two-norm initial, final = 0.309963 1.01671e-10 Force max component initial, final = 0.285569 6.5372e-11 Final line search alpha, max atom move = 1 6.5372e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 86.28 Neigh | 0.029703 | 0.029703 | 0.029703 | 0.0 | 2.52 Comm | 0.032425 | 0.032425 | 0.032425 | 0.0 | 2.75 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.10 Other | | 0.09802 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 969871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969871 -389.51027 -389.51027 148.88422 85.187376 62.095606 299.36969 -389.51027 0 969900 -389.51101 -389.51101 35.195462 -5.1260411 60.706948 50.005478 -389.51101 0 970000 -389.51111 -389.51111 0.026002358 -1.0092265 1.1904405 -0.1032069 -389.51111 0 970100 -389.51111 -389.51111 0.61799587 0.65900816 1.4285507 -0.23357126 -389.51111 0 970200 -389.51111 -389.51111 0.0076184275 0.0079383401 0.0076166023 0.0073003401 -389.51111 0 970300 -389.51111 -389.51111 3.0220011e-06 4.607509e-05 -2.8772399e-05 -8.2366882e-06 -389.51111 0 970400 -389.51111 -389.51111 -2.8100735e-08 -5.1501358e-08 -2.509475e-09 -3.0291373e-08 -389.51111 0 970480 -389.51111 -389.51111 2.8503936e-09 6.0412163e-09 4.8954202e-09 -2.3854556e-09 -389.51111 0 Loop time of 0.64307 on 1 procs for 609 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.510269071 -389.511111019 -389.511111019 Force two-norm initial, final = 0.388352 1.10107e-11 Force max component initial, final = 0.360421 7.27469e-12 Final line search alpha, max atom move = 1 7.27469e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54041 | 0.54041 | 0.54041 | 0.0 | 84.04 Neigh | 0.029725 | 0.029725 | 0.029725 | 0.0 | 4.62 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 2.86 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.10 Other | | 0.05379 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 970480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970480 -389.46743 -389.46743 163.58803 95.705126 57.657654 337.40131 -389.46743 0 970500 -389.4682 -389.4682 87.976901 71.914212 64.362521 127.65397 -389.4682 0 970600 -389.46847 -389.46847 -0.84665382 -0.56317744 0.89694466 -2.8737287 -389.46847 0 970700 -389.46847 -389.46847 0.16487656 0.18987388 0.17248419 0.13227162 -389.46847 0 970800 -389.46847 -389.46847 0.18502881 0.15961583 0.11990568 0.27556493 -389.46847 0 970900 -389.46847 -389.46847 0.042469088 0.047803216 0.056503518 0.02310053 -389.46847 0 971000 -389.46847 -389.46847 0.0089270114 0.0086397152 0.010950861 0.0071904576 -389.46847 0 971100 -389.46847 -389.46847 3.0641473e-05 2.0363331e-05 3.5884579e-05 3.5676509e-05 -389.46847 0 971200 -389.46847 -389.46847 -4.2947128e-08 -7.0503243e-07 -3.5479156e-07 9.3098261e-07 -389.46847 0 971290 -389.46847 -389.46847 1.5367171e-09 3.62355e-09 -9.7557709e-09 1.0742372e-08 -389.46847 0 Loop time of 0.870015 on 1 procs for 810 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.467430983 -389.468472513 -389.468472513 Force two-norm initial, final = 0.434078 1.83039e-11 Force max component initial, final = 0.406295 1.29341e-11 Final line search alpha, max atom move = 1 1.29341e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73844 | 0.73844 | 0.73844 | 0.0 | 84.88 Neigh | 0.030329 | 0.030329 | 0.030329 | 0.0 | 3.49 Comm | 0.02416 | 0.02416 | 0.02416 | 0.0 | 2.78 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.09 Other | | 0.07609 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 971290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971290 -389.4289 -389.4289 165.11873 94.308885 49.890228 351.15707 -389.4289 0 971300 -389.42959 -389.42959 -36.352665 -81.286272 5.3753346 -33.147058 -389.42959 0 971400 -389.42997 -389.42997 -1.8695758 -1.7684186 -1.1577697 -2.682539 -389.42997 0 971500 -389.42998 -389.42998 0.83524998 -0.080580685 1.2988336 1.287497 -389.42998 0 971600 -389.42998 -389.42998 0.9578521 0.36375835 2.2186819 0.29111606 -389.42998 0 971700 -389.42998 -389.42998 -0.0096438717 0.014239248 -0.022082853 -0.02108801 -389.42998 0 971800 -389.42998 -389.42998 -0.047512309 -0.02237899 -0.053683604 -0.066474332 -389.42998 0 971900 -389.42998 -389.42998 -0.0011034148 -0.0041953399 0.0034876652 -0.0026025697 -389.42998 0 972000 -389.42998 -389.42998 -0.0002063996 -0.00087303434 -0.00048338698 0.00073722253 -389.42998 0 972100 -389.42998 -389.42998 -9.1348202e-07 2.4169205e-06 -4.6662244e-06 -4.9114214e-07 -389.42998 0 972200 -389.42998 -389.42998 2.4910885e-09 1.2843785e-08 -1.128925e-08 5.9187304e-09 -389.42998 0 972241 -389.42998 -389.42998 -1.1007347e-09 1.7592516e-09 -3.1708603e-09 -1.8905953e-09 -389.42998 0 Loop time of 0.965497 on 1 procs for 951 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 = -389.428897154 -389.429980794 -389.429980794 Force two-norm initial, final = 0.447362 5.37233e-12 Force max component initial, final = 0.422965 3.82098e-12 Final line search alpha, max atom move = 1 3.82098e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81719 | 0.81719 | 0.81719 | 0.0 | 84.64 Neigh | 0.041337 | 0.041337 | 0.041337 | 0.0 | 4.28 Comm | 0.027447 | 0.027447 | 0.027447 | 0.0 | 2.84 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.10 Other | | 0.07837 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 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 : 972241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972241 -389.39759 -389.39759 154.01957 80.164892 40.708665 341.18514 -389.39759 0 972300 -389.39849 -389.39849 -2.1986236 0.232743 -4.3844915 -2.4441224 -389.39849 0 972400 -389.39855 -389.39855 0.30540883 0.034900164 0.26802953 0.6132968 -389.39855 0 972500 -389.39855 -389.39855 0.15843563 -0.029430657 0.0063973797 0.49834017 -389.39855 0 972600 -389.39855 -389.39855 0.00020352026 -0.00015601403 0.00050091484 0.00026565999 -389.39855 0 972700 -389.39855 -389.39855 -6.8589772e-06 -4.147616e-05 3.6108612e-05 -1.5209384e-05 -389.39855 0 972800 -389.39855 -389.39855 2.4123164e-09 -4.212126e-09 4.6884304e-09 6.7606448e-09 -389.39855 0 972900 -389.39855 -389.39855 1.2039068e-09 4.247337e-10 1.0872454e-09 2.0997413e-09 -389.39855 0 972935 -389.39855 -389.39855 -4.8213959e-10 -5.3308736e-09 1.2054345e-08 -8.1698905e-09 -389.39855 0 Loop time of 0.733364 on 1 procs for 694 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397594109 -389.398551048 -389.398551048 Force two-norm initial, final = 0.429184 1.93077e-11 Force max component initial, final = 0.411061 1.45295e-11 Final line search alpha, max atom move = 1 1.45295e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62575 | 0.62575 | 0.62575 | 0.0 | 85.33 Neigh | 0.024595 | 0.024595 | 0.024595 | 0.0 | 3.35 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 2.81 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.10 Other | | 0.06157 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 972935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972935 -389.37512 -389.37512 134.9604 57.90112 34.112084 312.86799 -389.37512 0 973000 -389.37578 -389.37578 -9.1366988 -4.3046232 -7.7783242 -15.327149 -389.37578 0 973100 -389.37585 -389.37585 -0.42131476 0.060961342 -1.0208901 -0.30401552 -389.37585 0 973200 -389.37585 -389.37585 -0.55510088 -1.0350365 0.26765981 -0.89792596 -389.37585 0 973300 -389.37585 -389.37585 -0.093641082 -0.27987576 -0.1990642 0.19801671 -389.37585 0 973400 -389.37585 -389.37585 -0.0018105185 -0.014182182 0.0078898789 0.00086074741 -389.37585 0 973500 -389.37585 -389.37585 -5.8201503e-06 -2.6531093e-05 3.4560007e-05 -2.5489365e-05 -389.37585 0 973600 -389.37585 -389.37585 -7.5484751e-06 -6.8463468e-06 -8.445675e-06 -7.3534036e-06 -389.37585 0 973700 -389.37585 -389.37585 5.5846031e-07 6.4305245e-07 4.4761157e-07 5.847169e-07 -389.37585 0 973800 -389.37585 -389.37585 4.5829114e-08 5.8229585e-08 5.3387e-08 2.5870758e-08 -389.37585 0 973865 -389.37585 -389.37585 6.0813193e-11 -1.2633414e-09 -1.6126633e-09 3.0584443e-09 -389.37585 0 Loop time of 0.967787 on 1 procs for 930 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 = -389.375124185 -389.375849349 -389.375849349 Force two-norm initial, final = 0.388372 7.15939e-12 Force max component initial, final = 0.377039 3.68518e-12 Final line search alpha, max atom move = 1 3.68518e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82206 | 0.82206 | 0.82206 | 0.0 | 84.94 Neigh | 0.034371 | 0.034371 | 0.034371 | 0.0 | 3.55 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 2.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.09 Other | | 0.08252 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 76 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 : 973865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973865 -389.36204 -389.36204 110.33003 30.153361 30.526535 270.31019 -389.36204 0 973900 -389.36241 -389.36241 -26.855058 -29.776407 -7.2482634 -43.540504 -389.36241 0 974000 -389.36251 -389.36251 0.31154464 0.39195165 0.29674088 0.24594138 -389.36251 0 974100 -389.36251 -389.36251 0.52249438 0.50711987 0.74956942 0.31079384 -389.36251 0 974200 -389.36251 -389.36251 0.015534303 0.083932526 -0.049626319 0.0122967 -389.36251 0 974300 -389.36251 -389.36251 -0.0030549682 -0.0024341811 -0.0039798036 -0.0027509198 -389.36251 0 974337 -389.36251 -389.36251 -4.1516388e-06 -0.00015942713 -1.9405265e-05 0.00016637748 -389.36251 0 Loop time of 0.489614 on 1 procs for 472 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362041481 -389.362510868 -389.362510868 Force two-norm initial, final = 0.331524 9.42388e-07 Force max component initial, final = 0.325826 2.30091e-07 Final line search alpha, max atom move = 1 2.30091e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40603 | 0.40603 | 0.40603 | 0.0 | 82.93 Neigh | 0.027318 | 0.027318 | 0.027318 | 0.0 | 5.58 Comm | 0.014622 | 0.014622 | 0.014622 | 0.0 | 2.99 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.09 Other | | 0.0411 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 974337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974337 -389.35808 -389.35808 82.206047 -0.5741136 29.03185 218.16041 -389.35808 0 974400 -389.35833 -389.35833 -2.7845641 0.54653023 -2.8949204 -6.0053022 -389.35833 0 974500 -389.35834 -389.35834 -2.2799334 -4.0690648 -2.2967572 -0.47397827 -389.35834 0 974600 -389.35834 -389.35834 -2.2379982 1.9620351 -4.0469353 -4.6290942 -389.35834 0 974700 -389.35834 -389.35834 -0.65410983 -1.0333337 -1.3946766 0.46568086 -389.35834 0 974800 -389.35835 -389.35835 0.017735167 0.044625543 -0.0054239193 0.014003876 -389.35835 0 974900 -389.35835 -389.35835 0.0009970568 0.00086552497 0.0010263222 0.0010993232 -389.35835 0 975000 -389.35835 -389.35835 9.6070394e-06 -3.6620252e-06 9.8151307e-05 -6.5668164e-05 -389.35835 0 975100 -389.35835 -389.35835 2.6635671e-08 2.9915979e-06 -3.956009e-07 -2.51609e-06 -389.35835 0 975153 -389.35835 -389.35835 1.1711462e-08 1.0784126e-08 1.1503015e-08 1.2847244e-08 -389.35835 0 Loop time of 0.812335 on 1 procs for 816 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 = -389.35808306 -389.358348532 -389.358348532 Force two-norm initial, final = 0.266554 2.76881e-11 Force max component initial, final = 0.263015 1.54866e-11 Final line search alpha, max atom move = 1 1.54866e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69313 | 0.69313 | 0.69313 | 0.0 | 85.33 Neigh | 0.025078 | 0.025078 | 0.025078 | 0.0 | 3.09 Comm | 0.023245 | 0.023245 | 0.023245 | 0.0 | 2.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.06992 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 975153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975153 -389.36237 -389.36237 52.721096 -31.185057 27.958554 161.38979 -389.36237 0 975200 -389.36252 -389.36252 4.3355846 21.257739 -9.2983556 1.0473705 -389.36252 0 975300 -389.36253 -389.36253 -1.3328048 -0.36641546 -1.743562 -1.8884369 -389.36253 0 975400 -389.36253 -389.36253 -0.34631024 -0.38025402 -0.37747553 -0.28120116 -389.36253 0 975500 -389.36253 -389.36253 -0.43359441 0.1169654 -0.49847217 -0.91927645 -389.36253 0 975600 -389.36253 -389.36253 0.018421896 0.021203161 0.019459889 0.014602638 -389.36253 0 975700 -389.36253 -389.36253 0.0011679738 0.0011890708 0.0008172895 0.0014975612 -389.36253 0 975800 -389.36253 -389.36253 -1.8885657e-06 -4.4648145e-06 -5.4772825e-06 4.2763998e-06 -389.36253 0 975900 -389.36253 -389.36253 -1.5750213e-09 1.5451264e-08 -1.3798689e-08 -6.3776391e-09 -389.36253 0 975997 -389.36253 -389.36253 -5.026907e-09 9.7050931e-09 -1.7573324e-09 -2.3028482e-08 -389.36253 0 Loop time of 0.8645 on 1 procs for 844 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362374821 -389.362528065 -389.362528065 Force two-norm initial, final = 0.203154 3.05408e-11 Force max component initial, final = 0.194598 2.77637e-11 Final line search alpha, max atom move = 1 2.77637e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74665 | 0.74665 | 0.74665 | 0.0 | 86.37 Neigh | 0.016908 | 0.016908 | 0.016908 | 0.0 | 1.96 Comm | 0.024335 | 0.024335 | 0.024335 | 0.0 | 2.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.10 Other | | 0.0756 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 975997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975997 -389.37351 -389.37351 24.513657 -57.836405 26.316486 105.06089 -389.37351 0 976000 -389.37354 -389.37354 47.925756 13.485175 40.821916 89.470177 -389.37354 0 976100 -389.37364 -389.37364 -1.7052934 -0.049970307 -2.3332501 -2.7326598 -389.37364 0 976200 -389.37364 -389.37364 -0.13910609 -0.27018744 -0.043120112 -0.1040107 -389.37364 0 976292 -389.37364 -389.37364 0.00071034071 0.0005578659 0.00082677172 0.0007463845 -389.37364 0 Loop time of 0.295019 on 1 procs for 295 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373512646 -389.373638353 -389.373638353 Force two-norm initial, final = 0.152766 1.53226e-06 Force max component initial, final = 0.12669 9.96988e-07 Final line search alpha, max atom move = 1 9.96988e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25478 | 0.25478 | 0.25478 | 0.0 | 86.36 Neigh | 0.0047686 | 0.0047686 | 0.0047686 | 0.0 | 1.62 Comm | 0.0085661 | 0.0085661 | 0.0085661 | 0.0 | 2.90 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.11 Other | | 0.02652 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 976292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976292 -389.38949 -389.38949 0.83306157 -76.423753 24.99591 53.927027 -389.38949 0 976300 -389.38962 -389.38962 -22.393195 -27.256904 -44.178515 4.2558332 -389.38962 0 976400 -389.38963 -389.38963 0.11456096 0.40913612 0.015337902 -0.080791128 -389.38963 0 976500 -389.38963 -389.38963 0.10374364 0.17245595 0.34216467 -0.2033897 -389.38963 0 976600 -389.38963 -389.38963 0.023206198 -0.003463791 0.082541444 -0.0094590582 -389.38963 0 976700 -389.38963 -389.38963 0.00011054948 0.00014762206 -0.00032418791 0.0005082143 -389.38963 0 976800 -389.38963 -389.38963 5.1503419e-05 6.5262943e-05 6.1403519e-05 2.7843797e-05 -389.38963 0 976900 -389.38963 -389.38963 5.4548217e-08 2.3791634e-08 1.1837696e-07 2.1476059e-08 -389.38963 0 977000 -389.38963 -389.38963 -1.650519e-09 5.2657014e-09 6.133489e-09 -1.6350747e-08 -389.38963 0 977043 -389.38963 -389.38963 1.7963513e-09 -1.3746551e-11 2.0288023e-09 3.3739983e-09 -389.38963 0 Loop time of 0.734903 on 1 procs for 751 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389489838 -389.389630525 -389.389630525 Force two-norm initial, final = 0.124705 4.92186e-12 Force max component initial, final = 0.0921601 4.0684e-12 Final line search alpha, max atom move = 1 4.0684e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64764 | 0.64764 | 0.64764 | 0.0 | 88.13 Neigh | 0.003644 | 0.003644 | 0.003644 | 0.0 | 0.50 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 2.72 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.10 Other | | 0.06277 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 977043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977043 -389.4076 -389.4076 -16.887496 -86.256737 24.408126 11.186122 -389.4076 0 977100 -389.40775 -389.40775 0.64473177 0.62751575 0.35398139 0.95269817 -389.40775 0 977200 -389.40776 -389.40776 0.048055317 0.098956049 0.0017692872 0.043440615 -389.40776 0 977300 -389.40776 -389.40776 0.016854908 0.039332865 0.0016596797 0.0095721793 -389.40776 0 977400 -389.40776 -389.40776 0.00025761705 -0.0019643045 -0.0012623234 0.003999479 -389.40776 0 977500 -389.40776 -389.40776 1.2145997e-07 1.4708116e-07 1.5344312e-07 6.3855634e-08 -389.40776 0 977600 -389.40776 -389.40776 1.6154405e-08 2.3916551e-08 2.8158528e-08 -3.6118637e-09 -389.40776 0 977625 -389.40776 -389.40776 -1.9768229e-09 -1.2101299e-09 -1.7923618e-09 -2.9279771e-09 -389.40776 0 Loop time of 0.557775 on 1 procs for 582 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 = -389.407604757 -389.407755033 -389.407755033 Force two-norm initial, final = 0.117778 6.60677e-12 Force max component initial, final = 0.104017 3.53063e-12 Final line search alpha, max atom move = 1 3.53063e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4881 | 0.4881 | 0.4881 | 0.0 | 87.51 Neigh | 0.0049357 | 0.0049357 | 0.0049357 | 0.0 | 0.88 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 2.72 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.10 Other | | 0.04886 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 977625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977625 -389.42448 -389.42448 -25.711497 -85.178344 26.082472 -18.038618 -389.42448 0 977700 -389.42461 -389.42461 -0.012497819 0.023157611 0.032071066 -0.092722133 -389.42461 0 977800 -389.42461 -389.42461 -0.0015251156 -0.048892799 0.034544873 0.0097725792 -389.42461 0 977900 -389.42461 -389.42461 0.00093441934 0.00092703018 0.0040468286 -0.0021706007 -389.42461 0 978000 -389.42461 -389.42461 -1.0090573e-07 3.2074741e-07 -7.0548045e-07 8.2015843e-08 -389.42461 0 978100 -389.42461 -389.42461 -9.3215801e-09 -2.9029866e-08 -9.9540104e-09 1.1019136e-08 -389.42461 0 978135 -389.42461 -389.42461 -1.7267098e-08 -1.9013129e-08 -7.0860755e-09 -2.5702089e-08 -389.42461 0 Loop time of 0.525669 on 1 procs for 510 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424484994 -389.424608789 -389.424608789 Force two-norm initial, final = 0.11633 4.75634e-11 Force max component initial, final = 0.102714 3.09919e-11 Final line search alpha, max atom move = 1 3.09919e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45993 | 0.45993 | 0.45993 | 0.0 | 87.49 Neigh | 0.003747 | 0.003747 | 0.003747 | 0.0 | 0.71 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 2.71 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.10 Other | | 0.04717 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 8 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 : 978135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978135 -389.4363 -389.4363 -22.476722 -71.013736 31.782782 -28.199213 -389.4363 0 978200 -389.43636 -389.43636 -0.72823246 -0.71445189 -0.83942929 -0.63081621 -389.43636 0 978300 -389.43636 -389.43636 -0.017804525 0.19311372 -0.11852331 -0.12800398 -389.43636 0 978400 -389.43636 -389.43636 -0.00029980327 -0.00033116633 -0.00033978548 -0.00022845799 -389.43636 0 978500 -389.43636 -389.43636 3.7186304e-07 -3.3222453e-06 3.8938321e-07 4.0484512e-06 -389.43636 0 978600 -389.43636 -389.43636 -1.0869425e-08 -3.3391612e-08 -4.4034644e-08 4.481798e-08 -389.43636 0 978659 -389.43636 -389.43636 3.0410455e-09 -1.4272181e-08 1.8750843e-08 4.6444745e-09 -389.43636 0 Loop time of 0.525564 on 1 procs for 524 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436297302 -389.436359159 -389.436359159 Force two-norm initial, final = 0.103058 2.97576e-11 Force max component initial, final = 0.0856291 2.26074e-11 Final line search alpha, max atom move = 1 2.26074e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46274 | 0.46274 | 0.46274 | 0.0 | 88.05 Neigh | 0.0015481 | 0.0015481 | 0.0015481 | 0.0 | 0.29 Comm | 0.014265 | 0.014265 | 0.014265 | 0.0 | 2.71 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04639 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 978659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978659 -389.43911 -389.43911 -8.1674195 -47.663028 41.832745 -18.671975 -389.43911 0 978700 -389.43912 -389.43912 -0.19977985 1.0582495 -1.5589108 -0.098678218 -389.43912 0 978800 -389.43912 -389.43912 -0.060621823 -0.049949715 -0.09772435 -0.034191404 -389.43912 0 978900 -389.43912 -389.43912 -0.021550875 -0.0016037195 -0.049662873 -0.013386032 -389.43912 0 979000 -389.43912 -389.43912 0.0070970077 -0.010134942 -0.022292789 0.053718754 -389.43912 0 979100 -389.43912 -389.43912 -1.6534573e-07 -2.3169936e-06 1.2024628e-05 -1.0203672e-05 -389.43912 0 979200 -389.43912 -389.43912 3.5257701e-09 5.1052592e-09 3.0975659e-09 2.374485e-09 -389.43912 0 979300 -389.43912 -389.43912 -8.6996326e-10 -2.4562683e-09 -3.2199146e-09 3.0662932e-09 -389.43912 0 979318 -389.43912 -389.43912 3.0108963e-10 2.6319882e-09 -2.1979744e-09 4.6925506e-10 -389.43912 0 Loop time of 0.628823 on 1 procs for 659 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439109116 -389.439117415 -389.439117415 Force two-norm initial, final = 0.0798974 4.80691e-12 Force max component initial, final = 0.0574704 3.17374e-12 Final line search alpha, max atom move = 1 3.17374e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55636 | 0.55636 | 0.55636 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016928 | 0.016928 | 0.016928 | 0.0 | 2.69 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.10 Other | | 0.05478 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 979318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979318 -389.42937 -389.42937 15.214761 -20.739809 56.29463 10.089461 -389.42937 0 979400 -389.42941 -389.42941 0.39584691 1.3816163 -0.68685899 0.4927834 -389.42941 0 979500 -389.42941 -389.42941 0.36542652 0.5392931 0.5168529 0.040133568 -389.42941 0 979600 -389.42941 -389.42941 0.099582524 0.06992483 0.26003149 -0.031208744 -389.42941 0 979700 -389.42941 -389.42941 3.7990444e-06 -0.0022246478 0.001790207 0.00044583796 -389.42941 0 979800 -389.42941 -389.42941 -0.00030324517 -0.00032582204 -0.00028503757 -0.00029887591 -389.42941 0 979900 -389.42941 -389.42941 4.4923685e-08 2.9516493e-07 -7.1748929e-08 -8.8644952e-08 -389.42941 0 980000 -389.42941 -389.42941 3.5077808e-09 6.8930866e-09 2.0256662e-09 1.6045895e-09 -389.42941 0 980018 -389.42941 -389.42941 3.1815006e-09 4.0214325e-09 2.5129761e-09 3.0100931e-09 -389.42941 0 Loop time of 0.675499 on 1 procs for 700 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429373564 -389.429413338 -389.429413338 Force two-norm initial, final = 0.076555 7.42945e-12 Force max component initial, final = 0.0678772 4.84923e-12 Final line search alpha, max atom move = 1 4.84923e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59578 | 0.59578 | 0.59578 | 0.0 | 88.20 Neigh | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.12 Comm | 0.018095 | 0.018095 | 0.018095 | 0.0 | 2.68 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.10 Other | | 0.06001 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 980018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980018 -389.40448 -389.40448 44.900935 3.0353891 74.781365 56.886051 -389.40448 0 980100 -389.40473 -389.40473 1.7004367 0.45442949 1.6322239 3.0146568 -389.40473 0 980200 -389.40473 -389.40473 1.1263569 0.65380423 1.495921 1.2293454 -389.40473 0 980300 -389.40473 -389.40473 0.45993419 0.34823833 1.1473904 -0.11582617 -389.40473 0 980400 -389.40473 -389.40473 0.29066244 0.38693725 0.18780671 0.29724337 -389.40473 0 980500 -389.40473 -389.40473 0.00042118321 -0.023963877 0.046276071 -0.021048644 -389.40473 0 980600 -389.40473 -389.40473 3.2619746e-06 -1.4431328e-05 4.0617857e-05 -1.6400605e-05 -389.40473 0 980665 -389.40473 -389.40473 -1.1042552e-05 3.5614746e-05 -9.9570584e-05 3.0828183e-05 -389.40473 0 Loop time of 0.626942 on 1 procs for 647 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404475025 -389.404731607 -389.404731607 Force two-norm initial, final = 0.125684 1.35712e-07 Force max component initial, final = 0.0901698 1.20058e-07 Final line search alpha, max atom move = 1 1.20058e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55043 | 0.55043 | 0.55043 | 0.0 | 87.80 Neigh | 0.004674 | 0.004674 | 0.004674 | 0.0 | 0.75 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 2.71 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.10 Other | | 0.05407 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 980665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980665 -389.36326 -389.36326 78.081644 17.567557 96.344072 120.3333 -389.36326 0 980700 -389.364 -389.364 -4.9664954 -30.673488 17.13634 -1.362338 -389.364 0 980800 -389.36404 -389.36404 1.4541605 0.48179761 2.3451808 1.5355029 -389.36404 0 980900 -389.36404 -389.36404 -0.037738882 0.092458861 -0.086950575 -0.11872493 -389.36404 0 981000 -389.36404 -389.36404 0.0039395613 0.013728436 0.011931558 -0.01384131 -389.36404 0 981050 -389.36404 -389.36404 0.00085934199 0.0031634085 -0.001577173 0.00099179047 -389.36404 0 Loop time of 0.417775 on 1 procs for 385 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363264311 -389.364039889 -389.364039889 Force two-norm initial, final = 0.207824 8.34155e-06 Force max component initial, final = 0.145107 3.81562e-06 Final line search alpha, max atom move = 1 3.81562e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35759 | 0.35759 | 0.35759 | 0.0 | 85.59 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 2.58 Comm | 0.011656 | 0.011656 | 0.011656 | 0.0 | 2.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03728 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 981050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981050 -389.30657 -389.30657 118.85568 33.788181 120.10099 202.67787 -389.30657 0 981100 -389.30826 -389.30826 -1.0852029 -1.097003 -1.9129505 -0.24565521 -389.30826 0 981200 -389.30831 -389.30831 -0.71126987 -0.24917523 -1.3088689 -0.57576551 -389.30831 0 981300 -389.30831 -389.30831 -0.28876632 -0.24787374 0.073594541 -0.69201975 -389.30831 0 981400 -389.30831 -389.30831 -0.21903535 -0.30756336 -0.25048355 -0.099059128 -389.30831 0 981500 -389.30831 -389.30831 0.047800485 0.068661205 0.14134035 -0.066600103 -389.30831 0 981600 -389.30831 -389.30831 0.0013732175 0.00021759689 -0.003302116 0.0072041716 -389.30831 0 981700 -389.30831 -389.30831 -0.0013084855 -0.00086785657 -0.0011905471 -0.0018670527 -389.30831 0 981702 -389.30831 -389.30831 0.0092753855 0.0090521376 0.010350347 0.0084236715 -389.30831 0 Loop time of 0.668077 on 1 procs for 652 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30656507 -389.308313133 -389.308313133 Force two-norm initial, final = 0.314812 1.99019e-05 Force max component initial, final = 0.24444 1.24841e-05 Final line search alpha, max atom move = 1 1.24841e-05 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56194 | 0.56194 | 0.56194 | 0.0 | 84.11 Neigh | 0.02949 | 0.02949 | 0.02949 | 0.0 | 4.41 Comm | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.89 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.09 Other | | 0.05655 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 68 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 : 981702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981702 -389.23779 -389.23779 171.98096 69.326621 144.49706 302.11921 -389.23779 0 981800 -389.24108 -389.24108 -9.0812583 1.1734914 -12.803442 -15.613824 -389.24108 0 981900 -389.24111 -389.24111 -3.5879706 -6.7605747 -0.24672256 -3.7566145 -389.24111 0 982000 -389.24112 -389.24112 -3.8263111 -6.7241297 -4.1674158 -0.58738775 -389.24112 0 982100 -389.24113 -389.24113 -0.10605018 0.091495959 -1.6061581 1.1965116 -389.24113 0 982200 -389.24113 -389.24113 0.061970732 0.034754431 0.12564948 0.025508284 -389.24113 0 982300 -389.24113 -389.24113 0.0097230445 0.0088621437 0.012464703 0.007842287 -389.24113 0 982400 -389.24113 -389.24113 0.0024662288 0.0060590515 0.0015708135 -0.00023117876 -389.24113 0 982500 -389.24113 -389.24113 2.1531796e-06 1.6262585e-05 -1.054682e-05 7.4377393e-07 -389.24113 0 982600 -389.24113 -389.24113 -7.0914061e-08 -7.9844569e-08 -5.648973e-08 -7.6407885e-08 -389.24113 0 982700 -389.24113 -389.24113 -2.998939e-09 -2.4658237e-09 8.0299184e-09 -1.4560912e-08 -389.24113 0 982708 -389.24113 -389.24113 4.1536692e-09 1.3020048e-08 1.0263124e-09 -1.5853524e-09 -389.24113 0 Loop time of 1.04027 on 1 procs for 1006 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 = -389.237786985 -389.241129388 -389.241129388 Force two-norm initial, final = 0.445802 1.65568e-11 Force max component initial, final = 0.36446 1.57153e-11 Final line search alpha, max atom move = 1 1.57153e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86875 | 0.86875 | 0.86875 | 0.0 | 83.51 Neigh | 0.05162 | 0.05162 | 0.05162 | 0.0 | 4.96 Comm | 0.031722 | 0.031722 | 0.031722 | 0.0 | 3.05 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.10 Other | | 0.08699 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982708 -389.16337 -389.16337 232.85672 122.51577 166.36098 409.69339 -389.16337 0 982800 -389.16894 -389.16894 -6.2333718 -15.250471 22.16815 -25.617795 -389.16894 0 982900 -389.16897 -389.16897 0.83417785 1.6243052 -0.21935842 1.0975867 -389.16897 0 983000 -389.16897 -389.16897 1.6840654 1.9879369 1.6891136 1.3751458 -389.16897 0 983100 -389.16898 -389.16898 0.24197088 0.21594682 0.43752837 0.072437458 -389.16898 0 983200 -389.16898 -389.16898 -0.07800219 -0.10286413 -0.098170949 -0.032971487 -389.16898 0 983300 -389.16898 -389.16898 0.01925904 -0.0011609361 0.00270622 0.056231837 -389.16898 0 983400 -389.16898 -389.16898 0.11276404 0.14766752 0.13839942 0.052225171 -389.16898 0 983500 -389.16898 -389.16898 -0.00052217911 -0.00035432865 -0.00056909627 -0.00064311241 -389.16898 0 983600 -389.16898 -389.16898 2.8360222e-05 2.4669584e-05 2.8396038e-05 3.2015043e-05 -389.16898 0 983700 -389.16898 -389.16898 -3.9258132e-07 -4.156405e-07 -3.9520594e-07 -3.6689752e-07 -389.16898 0 983788 -389.16898 -389.16898 -4.573184e-09 -3.499695e-09 -8.2989024e-09 -1.9209546e-09 -389.16898 0 Loop time of 1.07862 on 1 procs for 1080 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163365366 -389.168976297 -389.168976297 Force two-norm initial, final = 0.590614 2.05518e-11 Force max component initial, final = 0.494414 1.00185e-11 Final line search alpha, max atom move = 1 1.00185e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91228 | 0.91228 | 0.91228 | 0.0 | 84.58 Neigh | 0.044466 | 0.044466 | 0.044466 | 0.0 | 4.12 Comm | 0.031148 | 0.031148 | 0.031148 | 0.0 | 2.89 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.10 Other | | 0.08945 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 95 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 : 983788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983788 -389.09242 -389.09242 294.28498 188.23966 181.65756 512.95771 -389.09242 0 983800 -389.09856 -389.09856 -19.474975 -33.434316 -31.793824 6.8032142 -389.09856 0 983900 -389.10071 -389.10071 -5.8861292 0.86827859 5.2283369 -23.755003 -389.10071 0 984000 -389.10074 -389.10074 -0.58350309 -0.26611379 -0.60200434 -0.88239113 -389.10074 0 984100 -389.10074 -389.10074 -0.56318564 -0.83515941 -0.62080126 -0.23359626 -389.10074 0 984200 -389.10074 -389.10074 0.014489267 0.06176624 0.06193763 -0.080236069 -389.10074 0 984300 -389.10074 -389.10074 0.0019306608 0.011900706 0.014364779 -0.020473502 -389.10074 0 984400 -389.10074 -389.10074 0.00049840911 0.00036985094 0.0023605754 -0.001235199 -389.10074 0 984500 -389.10074 -389.10074 -2.5884197e-07 -9.4668172e-06 -1.3211014e-05 2.1901305e-05 -389.10074 0 984600 -389.10074 -389.10074 -7.6001656e-08 3.3875373e-06 -1.5736709e-06 -2.0418713e-06 -389.10074 0 984700 -389.10074 -389.10074 8.8108879e-09 3.2887415e-08 1.3901492e-08 -2.0356244e-08 -389.10074 0 984708 -389.10074 -389.10074 1.1392014e-10 5.3259786e-09 5.4173846e-09 -1.0401603e-08 -389.10074 0 Loop time of 0.954208 on 1 procs for 920 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092416528 -389.100738097 -389.100738097 Force two-norm initial, final = 0.733516 1.65633e-11 Force max component initial, final = 0.619363 1.25594e-11 Final line search alpha, max atom move = 1 1.25594e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79916 | 0.79916 | 0.79916 | 0.0 | 83.75 Neigh | 0.047661 | 0.047661 | 0.047661 | 0.0 | 4.99 Comm | 0.027925 | 0.027925 | 0.027925 | 0.0 | 2.93 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.07832 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 101 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 : 984708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984708 -389.03514 -389.03514 346.63313 258.13796 186.0723 595.68914 -389.03514 0 984800 -389.04571 -389.04571 13.580651 -1.0182786 -1.1352856 42.895517 -389.04571 0 984900 -389.04586 -389.04586 1.9349374 1.209258 1.7089366 2.8866177 -389.04586 0 985000 -389.04586 -389.04586 1.8615891 2.213051 2.0914831 1.2802332 -389.04586 0 985100 -389.04586 -389.04586 -0.20770516 1.255427 -0.63014353 -1.248399 -389.04586 0 985200 -389.04586 -389.04586 0.95652241 0.3416641 0.92178353 1.6061196 -389.04586 0 985300 -389.04586 -389.04586 0.1605191 0.029232837 0.13444364 0.31788083 -389.04586 0 985400 -389.04586 -389.04586 0.20660997 0.27992798 0.23757826 0.10232366 -389.04586 0 985500 -389.04586 -389.04586 0.0088976451 0.0082865502 0.0071447934 0.011261592 -389.04586 0 985600 -389.04586 -389.04586 1.5485548e-06 2.741307e-05 4.224539e-05 -6.5012796e-05 -389.04586 0 985638 -389.04586 -389.04586 1.0367708e-05 2.8920602e-05 5.0658302e-06 -2.8833066e-06 -389.04586 0 Loop time of 0.980113 on 1 procs for 930 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035137493 -389.045862429 -389.045862429 Force two-norm initial, final = 0.852943 3.86749e-08 Force max component initial, final = 0.719769 3.49772e-08 Final line search alpha, max atom move = 1 3.49772e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83072 | 0.83072 | 0.83072 | 0.0 | 84.76 Neigh | 0.037123 | 0.037123 | 0.037123 | 0.0 | 3.79 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 2.84 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.09 Other | | 0.08341 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 985638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985638 -388.99954 -388.99954 378.20334 318.62544 176.59839 639.3862 -388.99954 0 985700 -389.01024 -389.01024 -34.762781 -49.50222 -3.1701908 -51.615933 -389.01024 0 985800 -389.01114 -389.01114 0.14776739 2.8828749 -1.1707311 -1.2688417 -389.01114 0 985900 -389.01115 -389.01115 -1.4052879 -2.2470447 -0.72591572 -1.2429032 -389.01115 0 986000 -389.01115 -389.01115 -0.54764861 0.3754043 -1.5518596 -0.46649048 -389.01115 0 986100 -389.01115 -389.01115 -1.0297591 -0.82408738 -1.2662102 -0.9989798 -389.01115 0 986200 -389.01115 -389.01115 -0.10550703 -0.086849927 -0.12584502 -0.10382615 -389.01115 0 986300 -389.01115 -389.01115 -0.00018522834 -0.0015305691 0.0010460418 -7.1157714e-05 -389.01115 0 986400 -389.01115 -389.01115 5.6011597e-08 4.566184e-08 -1.2865623e-08 1.3523857e-07 -389.01115 0 986500 -389.01115 -389.01115 -1.8423091e-09 -4.182805e-09 -1.3825755e-09 3.84532e-11 -389.01115 0 986563 -389.01115 -389.01115 1.0666911e-09 5.3173964e-09 8.320904e-10 -2.9494134e-09 -389.01115 0 Loop time of 0.960896 on 1 procs for 925 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999542262 -389.011151649 -389.011151649 Force two-norm initial, final = 0.922791 8.15553e-12 Force max component initial, final = 0.773242 6.43627e-12 Final line search alpha, max atom move = 1 6.43627e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78736 | 0.78736 | 0.78736 | 0.0 | 81.94 Neigh | 0.067033 | 0.067033 | 0.067033 | 0.0 | 6.98 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 3.02 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.09 Other | | 0.07642 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986563 -389.01392 -389.01392 -72.104842 -21.837821 -68.71043 -125.76627 -389.01392 0 986600 -389.01419 -389.01419 -15.646216 -11.534644 -14.232539 -21.171466 -389.01419 0 986700 -389.01423 -389.01423 -1.3539097 -0.53258988 -1.0144302 -2.514709 -389.01423 0 986800 -389.01424 -389.01424 -2.1638179 -2.6303821 -1.4910837 -2.3699878 -389.01424 0 986900 -389.01424 -389.01424 -1.7821608 -1.2503256 -1.8735074 -2.2226494 -389.01424 0 987000 -389.01424 -389.01424 -0.035943838 -0.054286587 -0.082504799 0.028959871 -389.01424 0 987100 -389.01424 -389.01424 0.0039711325 -0.0085103224 2.519611e-06 0.0204212 -389.01424 0 987200 -389.01424 -389.01424 -0.011696561 -0.004432927 -0.0036704338 -0.026986321 -389.01424 0 987265 -389.01424 -389.01424 0.0011734211 0.0021969102 0.0029449803 -0.0016216272 -389.01424 0 Loop time of 0.717055 on 1 procs for 702 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013918552 -389.014241903 -389.014241903 Force two-norm initial, final = 0.178894 7.45447e-06 Force max component initial, final = 0.152239 3.56442e-06 Final line search alpha, max atom move = 1 3.56442e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61206 | 0.61206 | 0.61206 | 0.0 | 85.36 Neigh | 0.025474 | 0.025474 | 0.025474 | 0.0 | 3.55 Comm | 0.019919 | 0.019919 | 0.019919 | 0.0 | 2.78 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.05879 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 987265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987265 -388.98753 -388.98753 372.11721 347.99499 146.80809 621.54855 -388.98753 0 987300 -388.99676 -388.99676 -4.6067023 -9.4048435 4.5361167 -8.9513801 -388.99676 0 987400 -388.99767 -388.99767 -0.78638432 0.079199896 -2.6747031 0.23635022 -388.99767 0 987500 -388.9977 -388.9977 -0.15430735 0.60027777 -1.7383949 0.67519512 -388.9977 0 987600 -388.9977 -388.9977 0.14789043 0.66497874 -0.022329392 -0.19897805 -388.9977 0 987700 -388.9977 -388.9977 -0.00055548544 0.0021222035 -0.0050556234 0.0012669636 -388.9977 0 987800 -388.9977 -388.9977 4.4687321e-05 -9.3236848e-05 -0.00011654257 0.00034384138 -388.9977 0 987900 -388.9977 -388.9977 -2.0429201e-06 5.4818139e-07 5.5366181e-07 -7.2306035e-06 -388.9977 0 988000 -388.9977 -388.9977 -1.4508476e-08 -1.8840549e-08 -1.5286918e-08 -9.397962e-09 -388.9977 0 988091 -388.9977 -388.9977 2.8623759e-10 -2.3128943e-09 1.8195359e-09 1.3520712e-09 -388.9977 0 Loop time of 0.855015 on 1 procs for 826 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987526479 -388.997704066 -388.997704066 Force two-norm initial, final = 0.907336 7.21294e-12 Force max component initial, final = 0.752252 2.80133e-12 Final line search alpha, max atom move = 1 2.80133e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70443 | 0.70443 | 0.70443 | 0.0 | 82.39 Neigh | 0.05619 | 0.05619 | 0.05619 | 0.0 | 6.57 Comm | 0.025176 | 0.025176 | 0.025176 | 0.0 | 2.94 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.06823 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988091 -388.99103 -388.99103 345.19231 350.94474 117.2515 567.38068 -388.99103 0 988100 -388.99613 -388.99613 -184.0747 -436.48081 -9.0126019 -106.73068 -388.99613 0 988200 -388.99852 -388.99852 -8.402256 -8.312997 -6.823809 -10.069962 -388.99852 0 988300 -388.99854 -388.99854 1.4963217 2.5119996 2.7256637 -0.74869836 -388.99854 0 988400 -388.99855 -388.99855 0.51415955 0.97349116 0.43535427 0.13363322 -388.99855 0 988500 -388.99855 -388.99855 -0.18171217 0.0020845595 -0.41862975 -0.12859133 -388.99855 0 988600 -388.99855 -388.99855 0.070686727 0.32967437 -0.11965321 0.0020390147 -388.99855 0 988691 -388.99855 -388.99855 -0.030838822 -0.03164508 -0.035247045 -0.02562434 -388.99855 0 Loop time of 0.629609 on 1 procs for 600 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99102729 -388.998545779 -388.998545779 Force two-norm initial, final = 0.841258 7.1691e-05 Force max component initial, final = 0.687311 4.27387e-05 Final line search alpha, max atom move = 1 4.27387e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5164 | 0.5164 | 0.5164 | 0.0 | 82.02 Neigh | 0.04334 | 0.04334 | 0.04334 | 0.0 | 6.88 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 2.98 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.09 Other | | 0.05041 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 90 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 : 988691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988691 -389.00551 -389.00551 294.64214 321.90021 85.355871 476.67035 -389.00551 0 988700 -389.00836 -389.00836 -186.88927 -420.12019 110.65387 -251.20147 -389.00836 0 988800 -389.01012 -389.01012 -9.8969383 -8.6672358 -11.881243 -9.1423359 -389.01012 0 988900 -389.01016 -389.01016 0.067245771 0.18557324 -0.24930367 0.26546774 -389.01016 0 989000 -389.01016 -389.01016 0.17949348 -0.11726312 0.47283439 0.18290917 -389.01016 0 989100 -389.01016 -389.01016 0.00091369831 0.0017477006 -0.00058589499 0.0015792893 -389.01016 0 989200 -389.01016 -389.01016 9.3670727e-07 -1.7417478e-05 -7.9953423e-06 2.8222942e-05 -389.01016 0 989300 -389.01016 -389.01016 -4.5420711e-08 -5.9593022e-07 -9.4665176e-07 1.4063198e-06 -389.01016 0 989400 -389.01016 -389.01016 -2.4155246e-07 -2.8729274e-07 -2.0571623e-07 -2.3164841e-07 -389.01016 0 989500 -389.01016 -389.01016 -6.4033579e-10 2.6740934e-09 3.852586e-09 -8.4476868e-09 -389.01016 0 989564 -389.01016 -389.01016 -6.8105252e-09 -2.0592586e-08 6.0767472e-09 -5.9157368e-09 -389.01016 0 Loop time of 0.897278 on 1 procs for 873 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0055091 -389.010163165 -389.010163165 Force two-norm initial, final = 0.719805 2.72073e-11 Force max component initial, final = 0.577869 2.49736e-11 Final line search alpha, max atom move = 1 2.49736e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75526 | 0.75526 | 0.75526 | 0.0 | 84.17 Neigh | 0.039858 | 0.039858 | 0.039858 | 0.0 | 4.44 Comm | 0.025847 | 0.025847 | 0.025847 | 0.0 | 2.88 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.11 Other | | 0.07517 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 Neighbor list builds = 93 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 : 989564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989564 -389.02341 -389.02341 229.80047 268.32433 55.119464 365.95763 -389.02341 0 989600 -389.02563 -389.02563 -0.074888182 -5.039255 25.113665 -20.299075 -389.02563 0 989700 -389.02584 -389.02584 -0.56241766 -4.205975 1.0477137 1.4710083 -389.02584 0 989800 -389.02585 -389.02585 -0.18216207 -0.21813155 0.73819789 -1.0665525 -389.02585 0 989900 -389.02585 -389.02585 0.27973705 0.42903481 0.21053758 0.19963876 -389.02585 0 990000 -389.02585 -389.02585 -0.002004602 0.00013000278 0.00042350588 -0.0065673147 -389.02585 0 990095 -389.02585 -389.02585 0.0088226045 0.0090187972 0.009595616 0.0078534004 -389.02585 0 Loop time of 0.562279 on 1 procs for 531 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023412411 -389.025854639 -389.025854639 Force two-norm initial, final = 0.564589 1.86218e-05 Force max component initial, final = 0.443913 1.16466e-05 Final line search alpha, max atom move = 1 1.16466e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45914 | 0.45914 | 0.45914 | 0.0 | 81.66 Neigh | 0.040695 | 0.040695 | 0.040695 | 0.0 | 7.24 Comm | 0.017444 | 0.017444 | 0.017444 | 0.0 | 3.10 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.09 Other | | 0.04438 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 94 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 : 990095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990095 -389.03919 -389.03919 157.80338 198.04894 27.703213 247.65799 -389.03919 0 990100 -389.03974 -389.03974 118.90853 176.80499 -57.704007 237.62459 -389.03974 0 990200 -389.04021 -389.04021 0.37186652 1.1241132 -0.52626154 0.5177479 -389.04021 0 990300 -389.04022 -389.04022 0.97981117 0.26537846 0.24211099 2.4319441 -389.04022 0 990400 -389.04022 -389.04022 0.43239488 0.71315741 -0.0990663 0.68309353 -389.04022 0 990500 -389.04022 -389.04022 0.13285755 -0.26852622 0.056461025 0.61063783 -389.04022 0 990600 -389.04022 -389.04022 0.02906036 0.021012439 0.034593605 0.031575034 -389.04022 0 990700 -389.04022 -389.04022 0.0093264994 0.0036839258 0.0054675494 0.018828023 -389.04022 0 990800 -389.04022 -389.04022 -8.4265876e-05 -0.00095889371 0.00030237868 0.0004037174 -389.04022 0 990900 -389.04022 -389.04022 0.00013621287 4.5666668e-05 0.00020319108 0.00015978086 -389.04022 0 991000 -389.04022 -389.04022 -1.2579551e-06 -2.2371407e-07 -8.066826e-07 -2.7434687e-06 -389.04022 0 991044 -389.04022 -389.04022 -2.269822e-08 -2.9285162e-08 -1.7488594e-08 -2.1320904e-08 -389.04022 0 Loop time of 0.948984 on 1 procs for 949 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039188922 -389.040224696 -389.040224696 Force two-norm initial, final = 0.392569 4.89837e-11 Force max component initial, final = 0.300539 3.55423e-11 Final line search alpha, max atom move = 1 3.55423e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81353 | 0.81353 | 0.81353 | 0.0 | 85.73 Neigh | 0.027786 | 0.027786 | 0.027786 | 0.0 | 2.93 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 2.82 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.09 Other | | 0.07982 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 991044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991044 -389.04928 -389.04928 85.983456 121.29782 3.6998278 132.95273 -389.04928 0 991100 -389.04956 -389.04956 6.6745966 5.8161613 10.040633 4.1669954 -389.04956 0 991200 -389.04957 -389.04957 -0.25616621 0.44271091 -0.44232067 -0.76888886 -389.04957 0 991300 -389.04957 -389.04957 -0.093812503 -0.027662188 -0.20098273 -0.052792594 -389.04957 0 991400 -389.04957 -389.04957 0.65157382 0.59202888 1.1603028 0.2023898 -389.04957 0 991500 -389.04957 -389.04957 0.00071377276 0.004984648 -0.00058822484 -0.0022551049 -389.04957 0 991600 -389.04957 -389.04957 3.2415316e-05 -0.00032595647 0.00056032402 -0.0001371216 -389.04957 0 991700 -389.04957 -389.04957 7.8768658e-06 1.2327004e-05 1.1000039e-05 3.0355461e-07 -389.04957 0 991800 -389.04957 -389.04957 -1.3283412e-08 -4.3231163e-07 -8.0733394e-06 8.4658008e-06 -389.04957 0 991874 -389.04957 -389.04957 -6.373946e-09 -8.212731e-09 -7.8709274e-09 -3.0381795e-09 -389.04957 0 Loop time of 0.825135 on 1 procs for 830 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049283883 -389.049573508 -389.049573508 Force two-norm initial, final = 0.221643 2.20011e-11 Force max component initial, final = 0.161384 9.96935e-12 Final line search alpha, max atom move = 1 9.96935e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71414 | 0.71414 | 0.71414 | 0.0 | 86.55 Neigh | 0.014863 | 0.014863 | 0.014863 | 0.0 | 1.80 Comm | 0.022857 | 0.022857 | 0.022857 | 0.0 | 2.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.07233 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 991874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991874 -389.05182 -389.05182 17.310619 43.911647 -17.736078 25.756289 -389.05182 0 991900 -389.05184 -389.05184 1.5850422 1.6827343 0.5672341 2.5051583 -389.05184 0 992000 -389.05184 -389.05184 -0.59680923 -0.87649536 -0.40995066 -0.50398167 -389.05184 0 992100 -389.05184 -389.05184 -0.32113478 -0.44087594 -0.40623892 -0.1162895 -389.05184 0 992200 -389.05184 -389.05184 -0.08761214 -0.066757658 -0.10181724 -0.094261517 -389.05184 0 992300 -389.05184 -389.05184 -0.00051421329 0.007628773 -0.0029826326 -0.0061887802 -389.05184 0 992400 -389.05184 -389.05184 0.00048398785 0.0016621861 -0.002597184 0.0023869614 -389.05184 0 992500 -389.05184 -389.05184 -8.9540263e-05 0.00013806707 -0.00014822353 -0.00025846433 -389.05184 0 992600 -389.05184 -389.05184 3.2683247e-09 7.6763069e-09 2.1973742e-09 -6.8707126e-11 -389.05184 0 992673 -389.05184 -389.05184 4.5656653e-08 3.9352271e-08 2.5794824e-08 7.1822864e-08 -389.05184 0 Loop time of 0.794 on 1 procs for 799 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051823911 -389.051836224 -389.051836224 Force two-norm initial, final = 0.0658334 1.08392e-10 Force max component initial, final = 0.0533094 8.71944e-11 Final line search alpha, max atom move = 1 8.71944e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70236 | 0.70236 | 0.70236 | 0.0 | 88.46 Neigh | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.20 Comm | 0.021069 | 0.021069 | 0.021069 | 0.0 | 2.65 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.09 Other | | 0.06812 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 992673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992673 -389.04635 -389.04635 -49.714791 -33.364878 -38.322715 -77.456779 -389.04635 0 992700 -389.04644 -389.04644 8.105974 5.7772105 6.3666979 12.174014 -389.04644 0 992800 -389.04645 -389.04645 0.91084467 -0.5754398 1.6622368 1.645737 -389.04645 0 992900 -389.04645 -389.04645 1.5194196 1.0502681 1.6655886 1.8424022 -389.04645 0 993000 -389.04645 -389.04645 0.95261474 1.2566639 0.61845006 0.98273026 -389.04645 0 993100 -389.04645 -389.04645 0.00022902026 0.00095871292 0.0013680846 -0.0016397367 -389.04645 0 993200 -389.04645 -389.04645 1.2739759e-05 2.5355307e-05 -5.0046323e-05 6.2910291e-05 -389.04645 0 993300 -389.04645 -389.04645 2.4695852e-06 5.3770578e-06 2.4561986e-06 -4.2450067e-07 -389.04645 0 993400 -389.04645 -389.04645 -3.2547137e-09 -3.0554942e-08 4.7856809e-08 -2.7066008e-08 -389.04645 0 993472 -389.04645 -389.04645 7.1646626e-10 -2.2385629e-09 2.9964737e-09 1.3914879e-09 -389.04645 0 Loop time of 0.830366 on 1 procs for 799 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046354359 -389.046452052 -389.046452052 Force two-norm initial, final = 0.114526 2.19175e-11 Force max component initial, final = 0.0940362 5.48943e-12 Final line search alpha, max atom move = 1 5.48943e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72385 | 0.72385 | 0.72385 | 0.0 | 87.17 Neigh | 0.009517 | 0.009517 | 0.009517 | 0.0 | 1.15 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 2.72 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.10 Other | | 0.07342 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 993472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993472 -389.03377 -389.03377 -117.06708 -110.36791 -59.787313 -181.04603 -389.03377 0 993500 -389.03428 -389.03428 6.7023396 8.4995142 10.265372 1.3421325 -389.03428 0 993600 -389.03433 -389.03433 -0.96420064 -1.3859296 -0.53514875 -0.97152359 -389.03433 0 993700 -389.03433 -389.03433 -0.41849225 0.055424929 -0.47102042 -0.83988128 -389.03433 0 993800 -389.03433 -389.03433 -0.031114498 -0.016826332 -0.015510368 -0.061006794 -389.03433 0 993900 -389.03433 -389.03433 0.0012261283 0.00098086159 0.0033820348 -0.00068451165 -389.03433 0 994000 -389.03433 -389.03433 0.0014491764 0.00045318797 0.0020877918 0.0018065496 -389.03433 0 994100 -389.03433 -389.03433 -1.6888602e-05 1.0273232e-05 -2.5863998e-05 -3.507504e-05 -389.03433 0 994200 -389.03433 -389.03433 -8.7987063e-07 -7.6873294e-07 -7.7620104e-07 -1.0946779e-06 -389.03433 0 994300 -389.03433 -389.03433 8.9792441e-09 1.6479227e-08 1.221452e-08 -1.7560152e-09 -389.03433 0 994314 -389.03433 -389.03433 1.0923285e-09 5.133995e-10 4.5834607e-09 -1.8198746e-09 -389.03433 0 Loop time of 0.86365 on 1 procs for 842 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 = -389.033774594 -389.034334304 -389.034334304 Force two-norm initial, final = 0.272171 8.10278e-12 Force max component initial, final = 0.219781 5.56281e-12 Final line search alpha, max atom move = 1 5.56281e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73902 | 0.73902 | 0.73902 | 0.0 | 85.57 Neigh | 0.027288 | 0.027288 | 0.027288 | 0.0 | 3.16 Comm | 0.024205 | 0.024205 | 0.024205 | 0.0 | 2.80 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.10 Other | | 0.07214 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19391 ave 19391 max 19391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19391 Ave neighs/atom = 167.164 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 : 994314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994314 -389.01646 -389.01646 -185.58053 -185.78401 -83.271357 -287.68621 -389.01646 0 994400 -389.01793 -389.01793 4.9751124 2.6807453 11.493645 0.75094664 -389.01793 0 994500 -389.01795 -389.01795 1.8270135 4.5750686 -0.1395278 1.0454997 -389.01795 0 994600 -389.01796 -389.01796 3.9057188 0.91203258 7.7039971 3.1011267 -389.01796 0 994700 -389.01798 -389.01798 -15.908507 -6.4620663 -31.752552 -9.5109025 -389.01798 0 994800 -389.01799 -389.01799 -0.85926446 -1.7104673 -0.10363689 -0.76368921 -389.01799 0 994900 -389.01799 -389.01799 -0.2666356 -0.060381122 -0.53422737 -0.20529832 -389.01799 0 995000 -389.01799 -389.01799 -0.097147635 -0.058261668 -0.22222935 -0.010951887 -389.01799 0 995100 -389.01799 -389.01799 -0.0013570019 -0.046462462 0.0051833299 0.037208127 -389.01799 0 995200 -389.01799 -389.01799 -0.0011101913 0.021566845 -0.010021879 -0.014875539 -389.01799 0 995300 -389.01799 -389.01799 0.00012332995 -0.00014330861 -0.00029210963 0.00080540808 -389.01799 0 995400 -389.01799 -389.01799 -5.3127397e-05 -6.3604885e-05 -9.2694412e-05 -3.0828931e-06 -389.01799 0 995500 -389.01799 -389.01799 -1.911626e-08 -2.0730143e-08 -1.8656798e-08 -1.796184e-08 -389.01799 0 995544 -389.01799 -389.01799 4.0532306e-08 5.2704532e-08 5.4953759e-08 1.3938626e-08 -389.01799 0 Loop time of 1.27161 on 1 procs for 1230 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016464331 -389.01799177 -389.01799177 Force two-norm initial, final = 0.435332 9.74159e-11 Force max component initial, final = 0.349167 6.66705e-11 Final line search alpha, max atom move = 1 6.66705e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 85.10 Neigh | 0.046101 | 0.046101 | 0.046101 | 0.0 | 3.63 Comm | 0.035931 | 0.035931 | 0.035931 | 0.0 | 2.83 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.09 Other | | 0.106 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 Neighbor list builds = 92 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 : 995544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995544 -388.99857 -388.99857 -254.22327 -255.15767 -108.88175 -398.63039 -388.99857 0 995600 -389.00168 -389.00168 -1.1733918 56.06189 -20.48519 -39.096875 -389.00168 0 995700 -389.00181 -389.00181 2.2463095 1.7399617 2.6509535 2.3480132 -389.00181 0 995800 -389.00181 -389.00181 -0.58251043 -0.56695571 -0.20661399 -0.97396159 -389.00181 0 995900 -389.00181 -389.00181 2.2601138 2.3994512 1.2505482 3.1303421 -389.00181 0 996000 -389.00181 -389.00181 0.00078352887 0.0056645567 -0.002234313 -0.001079657 -389.00181 0 996100 -389.00181 -389.00181 -0.00030311973 0.0017405578 -0.0018752398 -0.00077467723 -389.00181 0 996200 -389.00181 -389.00181 -0.0007842187 -0.00070763381 -0.00073739431 -0.00090762798 -389.00181 0 996300 -389.00181 -389.00181 -1.6244398e-08 -3.286548e-07 2.0239224e-07 7.7529368e-08 -389.00181 0 996389 -389.00181 -389.00181 -1.7415131e-08 -2.2799252e-08 1.3186769e-10 -2.957801e-08 -389.00181 0 Loop time of 0.878968 on 1 procs for 845 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998568499 -389.001814905 -389.001814905 Force two-norm initial, final = 0.600083 4.63292e-11 Force max component initial, final = 0.483655 3.58859e-11 Final line search alpha, max atom move = 1 3.58859e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7424 | 0.7424 | 0.7424 | 0.0 | 84.46 Neigh | 0.036741 | 0.036741 | 0.036741 | 0.0 | 4.18 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 2.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.09 Other | | 0.07374 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 78 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 : 996389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996389 -388.98645 -388.98645 -322.69317 -314.83524 -137.37367 -515.87059 -388.98645 0 996400 -388.9904 -388.9904 145.04234 69.76831 158.75614 206.60257 -388.9904 0 996500 -388.99244 -388.99244 -3.825137 -32.55733 11.156236 9.9256832 -388.99244 0 996600 -388.99251 -388.99251 10.528942 9.4201182 9.6010449 12.565663 -388.99251 0 996700 -388.99251 -388.99251 1.2462002 1.3403859 1.0261421 1.3720726 -388.99251 0 996800 -388.99251 -388.99251 -0.22147812 -0.16973593 -0.2787208 -0.21597763 -388.99251 0 996900 -388.99251 -388.99251 -0.00042440216 -0.0094200357 0.0012409786 0.0069058506 -388.99251 0 997000 -388.99251 -388.99251 -8.1833248e-05 -0.00012426605 3.3262672e-05 -0.00015449636 -388.99251 0 997100 -388.99251 -388.99251 -8.6392406e-07 -7.3095589e-06 7.3666384e-06 -2.6488517e-06 -388.99251 0 997130 -388.99251 -388.99251 -2.6883386e-08 5.1389113e-07 -5.5661907e-07 -3.7922217e-08 -388.99251 0 Loop time of 0.7526 on 1 procs for 741 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986448656 -388.992510527 -388.992510527 Force two-norm initial, final = 0.766293 1.15547e-09 Force max component initial, final = 0.625577 6.74413e-10 Final line search alpha, max atom move = 1 6.74413e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61412 | 0.61412 | 0.61412 | 0.0 | 81.60 Neigh | 0.05771 | 0.05771 | 0.05771 | 0.0 | 7.67 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 2.95 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.09 Other | | 0.05772 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 129 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997130 -388.989 -388.989 -385.77795 -357.30101 -167.09585 -632.937 -388.989 0 997200 -388.99822 -388.99822 -56.264326 -81.358566 -9.9629056 -77.471508 -388.99822 0 997300 -388.99896 -388.99896 -3.9898096 -3.3362325 -4.7555451 -3.8776512 -388.99896 0 997400 -388.99898 -388.99898 -0.29946547 -0.3151764 -0.28287443 -0.30034558 -388.99898 0 997479 -388.99898 -388.99898 -0.053095072 -0.057462854 -0.056527023 -0.04529534 -388.99898 0 Loop time of 0.422823 on 1 procs for 349 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989001576 -388.998978085 -388.998978085 Force two-norm initial, final = 0.923071 0.000141485 Force max component initial, final = 0.766973 6.95708e-05 Final line search alpha, max atom move = 1 6.95708e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30962 | 0.30962 | 0.30962 | 0.0 | 73.23 Neigh | 0.067695 | 0.067695 | 0.067695 | 0.0 | 16.01 Comm | 0.014151 | 0.014151 | 0.014151 | 0.0 | 3.35 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.08 Other | | 0.03095 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 150 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997479 -389.01629 -389.01629 -432.75224 -371.06329 -193.55615 -733.63727 -389.01629 0 997500 -389.02651 -389.02651 19.184007 -149.61705 183.10796 24.061108 -389.02651 0 997600 -389.03003 -389.03003 9.4064956 11.250814 8.5052287 8.4634439 -389.03003 0 997700 -389.03009 -389.03009 0.011456243 -1.7449492 1.6745968 0.10472106 -389.03009 0 997800 -389.03009 -389.03009 -0.26523842 -0.18465269 -0.26040943 -0.35065312 -389.03009 0 997900 -389.03009 -389.03009 -0.043001945 -0.68477605 0.11791021 0.43786 -389.03009 0 998000 -389.03009 -389.03009 -0.18374391 -0.24335197 -0.15647188 -0.15140787 -389.03009 0 998100 -389.03009 -389.03009 -0.0013610213 -0.012639677 0.0053341538 0.0032224597 -389.03009 0 998198 -389.03009 -389.03009 -0.016087677 -0.016274372 -0.016298782 -0.015689876 -389.03009 0 Loop time of 0.764953 on 1 procs for 719 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01629478 -389.030094356 -389.030094356 Force two-norm initial, final = 1.04687 3.96491e-05 Force max component initial, final = 0.888129 1.97067e-05 Final line search alpha, max atom move = 1 1.97067e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63322 | 0.63322 | 0.63322 | 0.0 | 82.78 Neigh | 0.045219 | 0.045219 | 0.045219 | 0.0 | 5.91 Comm | 0.023024 | 0.023024 | 0.023024 | 0.0 | 3.01 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.09 Other | | 0.06265 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 98 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 : 998198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998198 -389.07458 -389.07458 -449.68246 -347.57536 -209.16561 -792.3064 -389.07458 0 998200 -389.07504 -389.07504 -44.681637 -82.798527 -121.46234 70.215957 -389.07504 0 998300 -389.08955 -389.08955 79.92089 49.616649 69.188247 120.95777 -389.08955 0 998400 -389.08983 -389.08983 2.1038385 1.4396552 2.4430318 2.4288286 -389.08983 0 998500 -389.08984 -389.08984 -0.82264098 -1.2996861 -0.57249768 -0.59573915 -389.08984 0 998600 -389.08984 -389.08984 0.042038315 -0.048150389 0.081206541 0.093058792 -389.08984 0 998700 -389.08984 -389.08984 0.016395215 -0.046043003 0.11882391 -0.023595261 -389.08984 0 998800 -389.08984 -389.08984 0.14545818 0.12342279 0.14913893 0.16381284 -389.08984 0 998900 -389.08984 -389.08984 0.063660452 0.054985386 0.043679868 0.092316104 -389.08984 0 999000 -389.08984 -389.08984 -6.5347352e-05 0.00054117724 -0.00038935074 -0.00034786855 -389.08984 0 999100 -389.08984 -389.08984 7.2764218e-06 6.6551346e-06 -1.2388908e-05 2.7563039e-05 -389.08984 0 999200 -389.08984 -389.08984 5.2211549e-08 -2.0286994e-06 6.4853362e-06 -4.3000022e-06 -389.08984 0 999300 -389.08984 -389.08984 5.2926932e-09 7.9930249e-08 -1.2838474e-08 -5.1213695e-08 -389.08984 0 999365 -389.08984 -389.08984 -2.1813067e-09 -7.0123468e-10 -1.0215768e-08 4.3730826e-09 -389.08984 0 Loop time of 1.20304 on 1 procs for 1167 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074577335 -389.089841098 -389.089841098 Force two-norm initial, final = 1.10499 1.41082e-11 Force max component initial, final = 0.95805 1.23381e-11 Final line search alpha, max atom move = 1 1.23381e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 84.21 Neigh | 0.057777 | 0.057777 | 0.057777 | 0.0 | 4.80 Comm | 0.034644 | 0.034644 | 0.034644 | 0.0 | 2.88 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.09 Other | | 0.09621 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999365 -389.16025 -389.16025 -429.77602 -291.77946 -207.54351 -790.0051 -389.16025 0 999400 -389.17158 -389.17158 -241.96102 -185.80585 -299.03396 -241.04326 -389.17158 0 999500 -389.17373 -389.17373 -12.459312 3.2218503 -23.735829 -16.863959 -389.17373 0 999600 -389.17376 -389.17376 0.75030275 0.71571463 2.2366061 -0.70141252 -389.17376 0 999700 -389.17376 -389.17376 0.69891499 0.4697497 0.63047334 0.99652193 -389.17376 0 999800 -389.17376 -389.17376 0.19787111 0.62640447 0.12559198 -0.15838312 -389.17376 0 999900 -389.17376 -389.17376 0.006872701 0.011933186 0.0050109866 0.0036739302 -389.17376 0 1000000 -389.17376 -389.17376 -0.0001235498 -0.00012325074 -0.00012924262 -0.00011815603 -389.17376 0 1000100 -389.17376 -389.17376 -1.9317468e-06 -1.6787647e-06 -1.5236595e-06 -2.5928163e-06 -389.17376 0 1000191 -389.17376 -389.17376 -1.0097284e-08 -1.0456125e-08 -1.1100563e-08 -8.7351622e-09 -389.17376 0 Loop time of 0.818973 on 1 procs for 826 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.160245626 -389.173762069 -389.173762069 Force two-norm initial, final = 1.07816 2.3165e-11 Force max component initial, final = 0.954164 1.33938e-11 Final line search alpha, max atom move = 1 1.33938e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68688 | 0.68688 | 0.68688 | 0.0 | 83.87 Neigh | 0.043756 | 0.043756 | 0.043756 | 0.0 | 5.34 Comm | 0.023358 | 0.023358 | 0.023358 | 0.0 | 2.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.09 Other | | 0.06406 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 100 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 : 1000191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000191 -389.26092 -389.26092 -381.5055 -223.46865 -189.11513 -731.93272 -389.26092 0 1000200 -389.26676 -389.26676 -91.963404 -234.21303 -266.25726 224.58008 -389.26676 0 1000300 -389.27094 -389.27094 4.3508492 27.582938 -10.994976 -3.5354144 -389.27094 0 1000400 -389.27101 -389.27101 -0.54196492 0.52059645 -1.3494739 -0.7970173 -389.27101 0 1000500 -389.27101 -389.27101 -1.7378714 -0.74432451 -3.0074675 -1.4618223 -389.27101 0 1000600 -389.27101 -389.27101 -0.00012166541 -0.00019028344 0.0016949615 -0.0018696743 -389.27101 0 1000700 -389.27101 -389.27101 -0.0001210227 0.00037575503 -0.00074073269 1.9095701e-06 -389.27101 0 1000800 -389.27101 -389.27101 -6.758208e-06 -7.7017548e-06 -5.9243014e-06 -6.6485679e-06 -389.27101 0 1000821 -389.27101 -389.27101 1.5478426e-06 1.6479471e-06 1.7157051e-06 1.2798756e-06 -389.27101 0 Loop time of 0.696876 on 1 procs for 630 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260921886 -389.27100697 -389.27100697 Force two-norm initial, final = 0.98052 3.54753e-09 Force max component initial, final = 0.88314 2.06855e-09 Final line search alpha, max atom move = 1 2.06855e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55672 | 0.55672 | 0.55672 | 0.0 | 79.89 Neigh | 0.063089 | 0.063089 | 0.063089 | 0.0 | 9.05 Comm | 0.022194 | 0.022194 | 0.022194 | 0.0 | 3.18 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.0541 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 134 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000821 -389.36247 -389.36247 -320.50916 -163.56967 -159.50819 -638.44961 -389.36247 0 1000900 -389.36904 -389.36904 -26.458598 -35.595011 -46.951284 3.1705021 -389.36904 0 1001000 -389.36914 -389.36914 -0.21098987 -0.20502219 -0.27096416 -0.15698327 -389.36914 0 1001100 -389.36915 -389.36915 0.054274504 0.021626442 0.037673057 0.10352401 -389.36915 0 1001200 -389.36915 -389.36915 -0.12097111 -0.15176485 -0.11304341 -0.098105061 -389.36915 0 1001300 -389.36915 -389.36915 0.0026210753 0.015528648 -0.0045163503 -0.0031490718 -389.36915 0 1001400 -389.36915 -389.36915 3.0043092e-05 -0.00047330048 -0.00042837658 0.00099180634 -389.36915 0 1001496 -389.36915 -389.36915 -7.8423277e-06 -1.150171e-05 -1.9007799e-06 -1.0124493e-05 -389.36915 0 Loop time of 0.718297 on 1 procs for 675 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 = -389.36247238 -389.369145414 -389.369145414 Force two-norm initial, final = 0.843081 1.86494e-08 Force max component initial, final = 0.769741 1.38557e-08 Final line search alpha, max atom move = 1 1.38557e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59053 | 0.59053 | 0.59053 | 0.0 | 82.21 Neigh | 0.048121 | 0.048121 | 0.048121 | 0.0 | 6.70 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 3.02 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Other | | 0.05711 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 103 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 : 1001496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001496 -389.45357 -389.45357 -259.4263 -124.5724 -124.65486 -529.05163 -389.45357 0 1001500 -389.45472 -389.45472 -426.28524 -709.27513 -668.40748 98.82689 -389.45472 0 1001600 -389.45746 -389.45746 3.9491871 13.617735 -4.7041844 2.9340112 -389.45746 0 1001700 -389.45757 -389.45757 0.27000644 1.0791065 0.39351877 -0.66260594 -389.45757 0 1001800 -389.45757 -389.45757 -0.45830137 -1.8484679 -0.70108184 1.1746456 -389.45757 0 1001900 -389.45757 -389.45757 -0.0071976987 0.00085441267 -0.02336912 0.0009216113 -389.45757 0 1002000 -389.45757 -389.45757 0.00024450644 0.0010313024 -0.00080801375 0.00051023071 -389.45757 0 1002100 -389.45757 -389.45757 0.00048738824 0.0010827813 0.00013953952 0.00023984387 -389.45757 0 1002200 -389.45757 -389.45757 -3.7282955e-08 6.3563708e-07 3.0662493e-06 -3.8137352e-06 -389.45757 0 1002299 -389.45757 -389.45757 -1.946135e-09 -1.8788266e-09 -2.7828254e-09 -1.1767531e-09 -389.45757 0 Loop time of 0.841761 on 1 procs for 803 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453566407 -389.457572064 -389.457572064 Force two-norm initial, final = 0.69207 6.07236e-12 Force max component initial, final = 0.637475 3.35165e-12 Final line search alpha, max atom move = 1 3.35165e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70436 | 0.70436 | 0.70436 | 0.0 | 83.68 Neigh | 0.044011 | 0.044011 | 0.044011 | 0.0 | 5.23 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.89 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.10 Other | | 0.06812 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 86 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 : 1002299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002299 -389.52669 -389.52669 -202.8586 -106.91761 -88.628261 -413.02993 -389.52669 0 1002300 -389.52677 -389.52677 75.40614 137.37218 148.02732 -59.181078 -389.52677 0 1002400 -389.52881 -389.52881 0.61594165 -0.32306776 2.3338793 -0.16298659 -389.52881 0 1002500 -389.52884 -389.52884 0.63061044 1.1967278 0.058768244 0.6363353 -389.52884 0 1002600 -389.52884 -389.52884 0.26903554 0.076191387 0.21189915 0.51901609 -389.52884 0 1002700 -389.52884 -389.52884 -0.04188388 -0.23159448 -0.47575295 0.58169579 -389.52884 0 1002800 -389.52884 -389.52884 -0.0040114904 -0.059380605 0.018794126 0.028552008 -389.52884 0 1002900 -389.52884 -389.52884 -0.00049437513 0.00040234883 0.0019293859 -0.0038148601 -389.52884 0 1003000 -389.52884 -389.52884 -0.00016716853 -2.3293331e-05 -0.0021116589 0.0016334466 -389.52884 0 1003100 -389.52884 -389.52884 4.2006916e-06 5.5144039e-07 8.116209e-06 3.9344254e-06 -389.52884 0 1003200 -389.52884 -389.52884 -1.3447847e-07 -1.2858015e-07 -1.8490757e-07 -8.9947698e-08 -389.52884 0 1003228 -389.52884 -389.52884 -1.1406368e-08 -2.2785842e-08 -3.1146582e-09 -8.318604e-09 -389.52884 0 Loop time of 0.971724 on 1 procs for 929 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526694864 -389.528836549 -389.528836549 Force two-norm initial, final = 0.53914 3.70683e-11 Force max component initial, final = 0.497465 2.74325e-11 Final line search alpha, max atom move = 1 2.74325e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81061 | 0.81061 | 0.81061 | 0.0 | 83.42 Neigh | 0.052481 | 0.052481 | 0.052481 | 0.0 | 5.40 Comm | 0.027438 | 0.027438 | 0.027438 | 0.0 | 2.82 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.10 Other | | 0.08004 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003228 -389.57766 -389.57766 -145.56337 -93.489205 -53.301476 -289.89944 -389.57766 0 1003300 -389.57856 -389.57856 40.257769 62.22307 31.018719 27.531518 -389.57856 0 1003400 -389.57859 -389.57859 -0.92957845 -0.76105786 -0.63797838 -1.3896991 -389.57859 0 1003500 -389.57859 -389.57859 -0.090324885 0.042537118 -0.058787013 -0.25472476 -389.57859 0 1003600 -389.57859 -389.57859 -0.091829805 -0.66968843 -0.056468673 0.45066769 -389.57859 0 1003700 -389.57859 -389.57859 -0.014849748 0.019293972 -0.033968725 -0.029874492 -389.57859 0 1003800 -389.57859 -389.57859 -0.08107207 -0.22372624 0.012551049 -0.032041021 -389.57859 0 1003900 -389.57859 -389.57859 -0.040363679 -0.018661848 -0.066225958 -0.036203232 -389.57859 0 1004000 -389.57859 -389.57859 0.00016863558 0.0020087229 0.0011846416 -0.0026874578 -389.57859 0 1004100 -389.57859 -389.57859 0.00048118751 0.0001986858 0.00084484566 0.00040003107 -389.57859 0 1004200 -389.57859 -389.57859 4.0302314e-07 6.7021194e-07 7.9556811e-07 -2.5671064e-07 -389.57859 0 1004300 -389.57859 -389.57859 1.0064459e-07 6.904067e-07 4.8860407e-07 -8.7707701e-07 -389.57859 0 1004400 -389.57859 -389.57859 7.0234945e-09 6.3260003e-09 1.9487497e-08 -4.7430142e-09 -389.57859 0 1004423 -389.57859 -389.57859 -1.6920211e-09 -1.5173367e-09 -5.9546389e-10 -2.9632629e-09 -389.57859 0 Loop time of 1.23268 on 1 procs for 1195 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 = -389.577656012 -389.578589558 -389.578589558 Force two-norm initial, final = 0.38113 6.82557e-12 Force max component initial, final = 0.349058 3.56833e-12 Final line search alpha, max atom move = 1 3.56833e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0652 | 1.0652 | 1.0652 | 0.0 | 86.41 Neigh | 0.029294 | 0.029294 | 0.029294 | 0.0 | 2.38 Comm | 0.033521 | 0.033521 | 0.033521 | 0.0 | 2.72 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.10 Other | | 0.1032 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1004423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004423 -389.60493 -389.60493 -83.439282 -67.215732 -20.046669 -163.05544 -389.60493 0 1004500 -389.60518 -389.60518 3.3067388 7.9798277 -1.3000378 3.2404265 -389.60518 0 1004600 -389.60519 -389.60519 0.017524986 -0.22748338 0.32613786 -0.046079529 -389.60519 0 1004700 -389.60519 -389.60519 0.038471335 0.037924699 0.021836995 0.055652312 -389.60519 0 1004800 -389.60519 -389.60519 -2.4320716e-07 -3.0446236e-06 -1.0072985e-05 1.2387987e-05 -389.60519 0 1004900 -389.60519 -389.60519 -7.2965188e-09 3.4806651e-08 2.2295205e-08 -7.8991413e-08 -389.60519 0 1005000 -389.60519 -389.60519 -3.5087985e-08 -1.5562499e-08 -5.516334e-08 -3.4538116e-08 -389.60519 0 1005014 -389.60519 -389.60519 -1.2697159e-08 -1.8301157e-08 -1.1230145e-08 -8.5601739e-09 -389.60519 0 Loop time of 0.597937 on 1 procs for 591 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 = -389.604929816 -389.605189333 -389.605189333 Force two-norm initial, final = 0.217701 2.8237e-11 Force max component initial, final = 0.196289 2.20289e-11 Final line search alpha, max atom move = 1 2.20289e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52006 | 0.52006 | 0.52006 | 0.0 | 86.98 Neigh | 0.01056 | 0.01056 | 0.01056 | 0.0 | 1.77 Comm | 0.016214 | 0.016214 | 0.016214 | 0.0 | 2.71 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.11 Other | | 0.05034 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19551 ave 19551 max 19551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19551 Ave neighs/atom = 168.543 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 : 1005014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005014 -389.60944 -389.60944 -21.331838 -32.273719 8.9826734 -40.704468 -389.60944 0 1005100 -389.60945 -389.60945 -0.14801815 -0.13293687 -0.20804517 -0.10307241 -389.60945 0 1005200 -389.60945 -389.60945 -0.12791373 -0.052197115 -0.12073099 -0.21081307 -389.60945 0 1005300 -389.60945 -389.60945 -0.023200284 -0.024259803 -0.018112911 -0.027228138 -389.60945 0 1005400 -389.60945 -389.60945 -0.00017672426 0.0008192503 0.00032810388 -0.001677527 -389.60945 0 1005443 -389.60945 -389.60945 6.7930244e-07 -8.5869939e-07 2.4109282e-06 4.8567856e-07 -389.60945 0 Loop time of 0.414471 on 1 procs for 429 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609438416 -389.609449946 -389.609449946 Force two-norm initial, final = 0.0637812 5.8925e-09 Force max component initial, final = 0.0489954 2.9018e-09 Final line search alpha, max atom move = 1 2.9018e-09 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36537 | 0.36537 | 0.36537 | 0.0 | 88.15 Neigh | 0.0035689 | 0.0035689 | 0.0035689 | 0.0 | 0.86 Comm | 0.01091 | 0.01091 | 0.01091 | 0.0 | 2.63 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.10 Other | | 0.03414 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 1005443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005443 -389.59421 -389.59421 36.098574 4.9403195 32.002058 71.353346 -389.59421 0 1005500 -389.59427 -389.59427 3.0068164 5.4037877 -2.1516993 5.7683607 -389.59427 0 1005600 -389.59427 -389.59427 2.0587708 1.002496 4.3930683 0.78074814 -389.59427 0 1005700 -389.59427 -389.59427 0.52641297 1.0364067 0.045709448 0.49712273 -389.59427 0 1005800 -389.59427 -389.59427 -0.33128478 1.2705314 -0.85810078 -1.406285 -389.59427 0 1005900 -389.59427 -389.59427 0.025331064 0.012355005 0.046399495 0.017238693 -389.59427 0 1006000 -389.59427 -389.59427 -2.8221307e-06 0.00037483067 -0.00034275428 -4.0542786e-05 -389.59427 0 1006100 -389.59427 -389.59427 -1.1558734e-08 -9.0273771e-08 2.8159411e-08 2.7438158e-08 -389.59427 0 1006199 -389.59427 -389.59427 1.0544278e-08 1.1758184e-08 9.324481e-09 1.0550169e-08 -389.59427 0 Loop time of 0.81129 on 1 procs for 756 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594206681 -389.594274097 -389.594274097 Force two-norm initial, final = 0.0973729 2.5825e-11 Force max component initial, final = 0.0858845 1.41539e-11 Final line search alpha, max atom move = 1 1.41539e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70462 | 0.70462 | 0.70462 | 0.0 | 86.85 Neigh | 0.01482 | 0.01482 | 0.01482 | 0.0 | 1.83 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.69 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.06904 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1006199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006199 -389.56379 -389.56379 85.630666 40.062614 47.754617 169.07477 -389.56379 0 1006200 -389.5638 -389.5638 -36.470592 -64.761752 -60.239458 15.589435 -389.5638 0 1006300 -389.5641 -389.5641 0.31398845 1.1183311 -0.54058903 0.36422328 -389.5641 0 1006400 -389.5641 -389.5641 0.13200153 -0.047671097 0.1305133 0.31316239 -389.5641 0 1006500 -389.5641 -389.5641 -0.092415315 -0.06472964 -0.091591242 -0.12092506 -389.5641 0 1006568 -389.5641 -389.5641 0.00029998969 -0.051571641 0.012033739 0.040437871 -389.5641 0 Loop time of 0.384085 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563792877 -389.564104559 -389.564104559 Force two-norm initial, final = 0.222109 0.000107463 Force max component initial, final = 0.203517 6.20859e-05 Final line search alpha, max atom move = 1 6.20859e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31733 | 0.31733 | 0.31733 | 0.0 | 82.62 Neigh | 0.024608 | 0.024608 | 0.024608 | 0.0 | 6.41 Comm | 0.011357 | 0.011357 | 0.011357 | 0.0 | 2.96 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.08 Other | | 0.0304 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1006568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006568 -389.52363 -389.52363 124.56593 69.368665 55.404303 248.92482 -389.52363 0 1006600 -389.52419 -389.52419 -5.3151815 -16.112764 -13.942217 14.109436 -389.52419 0 1006700 -389.52427 -389.52427 -0.56860437 -0.68390238 -0.76163172 -0.260279 -389.52427 0 1006800 -389.52427 -389.52427 0.014411316 -0.20459207 0.12243462 0.1253914 -389.52427 0 1006887 -389.52427 -389.52427 -0.00017278078 0.0011884683 -0.00039191487 -0.0013148957 -389.52427 0 Loop time of 0.364437 on 1 procs for 319 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523632121 -389.524268651 -389.524268651 Force two-norm initial, final = 0.324609 4.50714e-06 Force max component initial, final = 0.299668 1.5828e-06 Final line search alpha, max atom move = 1 1.5828e-06 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28625 | 0.28625 | 0.28625 | 0.0 | 78.55 Neigh | 0.037596 | 0.037596 | 0.037596 | 0.0 | 10.32 Comm | 0.011331 | 0.011331 | 0.011331 | 0.0 | 3.11 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.09 Other | | 0.02887 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1006887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006887 -389.47933 -389.47933 150.92067 90.032805 55.58447 307.14474 -389.47933 0 1006900 -389.47998 -389.47998 -0.19009549 7.5669658 -2.6799561 -5.4572961 -389.47998 0 1007000 -389.48026 -389.48026 0.13001435 -0.59311787 0.58625833 0.3969026 -389.48026 0 1007100 -389.48027 -389.48027 -0.61214555 -0.59277207 -0.82122058 -0.42244402 -389.48027 0 1007200 -389.48027 -389.48027 -0.053273727 -0.022455636 -0.05016859 -0.087196955 -389.48027 0 1007300 -389.48027 -389.48027 -0.0050446488 0.0089012305 -0.014381974 -0.0096532031 -389.48027 0 1007400 -389.48027 -389.48027 0.00044013613 0.00078643544 -0.00023583774 0.00076981071 -389.48027 0 1007500 -389.48027 -389.48027 7.0999614e-07 1.4338514e-06 4.8696068e-06 -4.1734697e-06 -389.48027 0 1007600 -389.48027 -389.48027 -3.1986189e-06 -1.4586969e-06 -5.5697613e-06 -2.5673987e-06 -389.48027 0 1007683 -389.48027 -389.48027 -4.1120374e-09 -6.1879075e-09 -4.0928855e-09 -2.0553192e-09 -389.48027 0 Loop time of 0.854429 on 1 procs for 796 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479333714 -389.480271022 -389.480271022 Force two-norm initial, final = 0.398021 1.61153e-11 Force max component initial, final = 0.369822 7.45216e-12 Final line search alpha, max atom move = 1 7.45216e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7326 | 0.7326 | 0.7326 | 0.0 | 85.74 Neigh | 0.024275 | 0.024275 | 0.024275 | 0.0 | 2.84 Comm | 0.023855 | 0.023855 | 0.023855 | 0.0 | 2.79 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.10 Other | | 0.0727 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1007683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007683 -389.43602 -389.43602 164.62095 100.69602 51.380211 341.78662 -389.43602 0 1007700 -389.43683 -389.43683 74.786027 25.084585 99.293958 99.979537 -389.43683 0 1007800 -389.43713 -389.43713 -3.5362761 -0.41931291 -13.726889 3.5373739 -389.43713 0 1007900 -389.43714 -389.43714 -1.2749101 -1.0354204 -0.54142315 -2.2478869 -389.43714 0 1008000 -389.43714 -389.43714 -0.95325309 -0.19450125 -1.1608984 -1.5043597 -389.43714 0 1008100 -389.43714 -389.43714 0.021314242 -0.24638377 0.24612075 0.064205742 -389.43714 0 1008200 -389.43714 -389.43714 0.0083379374 -0.0011684474 0.007703115 0.018479145 -389.43714 0 1008300 -389.43714 -389.43714 0.0012279381 -8.4704037e-05 0.0031994042 0.00056911407 -389.43714 0 1008328 -389.43714 -389.43714 0.00032577403 0.00045085771 0.00012142802 0.00040503637 -389.43714 0 Loop time of 0.691347 on 1 procs for 645 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436019592 -389.437143479 -389.437143479 Force two-norm initial, final = 0.440088 1.162e-06 Force max component initial, final = 0.411625 5.43101e-07 Final line search alpha, max atom move = 1 5.43101e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57908 | 0.57908 | 0.57908 | 0.0 | 83.76 Neigh | 0.035088 | 0.035088 | 0.035088 | 0.0 | 5.08 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 2.84 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.09 Other | | 0.05679 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 78 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 : 1008328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008328 -389.39782 -389.39782 165.90548 99.955269 45.028409 352.73276 -389.39782 0 1008400 -389.39892 -389.39892 4.1848729 -5.6497433 9.9740515 8.2303107 -389.39892 0 1008500 -389.39896 -389.39896 -0.19788498 -1.0351154 0.44405526 -0.0025948002 -389.39896 0 1008600 -389.39896 -389.39896 -0.11880074 -0.063090371 -0.023724331 -0.26958751 -389.39896 0 1008700 -389.39896 -389.39896 -0.002635735 0.0083167866 -0.019479719 0.0032557268 -389.39896 0 1008800 -389.39896 -389.39896 -0.00045536873 0.0024883612 -0.00058555761 -0.0032689098 -389.39896 0 1008900 -389.39896 -389.39896 -0.00011462357 -0.00032068022 0.00016455974 -0.00018775025 -389.39896 0 1009000 -389.39896 -389.39896 -1.4585751e-05 -1.7047336e-05 -1.8748218e-05 -7.961698e-06 -389.39896 0 1009100 -389.39896 -389.39896 1.7445009e-08 9.3891852e-08 -1.4333641e-07 1.0177959e-07 -389.39896 0 1009148 -389.39896 -389.39896 3.6138623e-09 -5.4074582e-09 1.0514879e-08 5.7341659e-09 -389.39896 0 Loop time of 0.827426 on 1 procs for 820 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397816194 -389.398957476 -389.398957476 Force two-norm initial, final = 0.450531 2.14852e-11 Force max component initial, final = 0.424917 1.26726e-11 Final line search alpha, max atom move = 1 1.26726e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7186 | 0.7186 | 0.7186 | 0.0 | 86.85 Neigh | 0.01687 | 0.01687 | 0.01687 | 0.0 | 2.04 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 2.73 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.06844 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1009148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009148 -389.36751 -389.36751 153.80968 85.249772 37.364084 338.81518 -389.36751 0 1009200 -389.36834 -389.36834 9.8822365 2.6860752 15.03708 11.923554 -389.36834 0 1009300 -389.36848 -389.36848 -0.63073466 -0.53747101 -0.7387855 -0.61594747 -389.36848 0 1009400 -389.36848 -389.36848 0.44112458 0.38813022 0.54341737 0.39182614 -389.36848 0 1009500 -389.36848 -389.36848 0.0066419317 -0.14650867 0.039526864 0.1269076 -389.36848 0 1009600 -389.36848 -389.36848 0.00014303699 0.003122283 -0.0054021912 0.0027090192 -389.36848 0 1009626 -389.36848 -389.36848 0.00074141059 0.00077577409 0.0011042487 0.00034420897 -389.36848 0 Loop time of 0.52406 on 1 procs for 478 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367505219 -389.368480649 -389.368480649 Force two-norm initial, final = 0.427559 1.6856e-06 Force max component initial, final = 0.408261 1.33118e-06 Final line search alpha, max atom move = 1 1.33118e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4352 | 0.4352 | 0.4352 | 0.0 | 83.04 Neigh | 0.029631 | 0.029631 | 0.029631 | 0.0 | 5.65 Comm | 0.015263 | 0.015263 | 0.015263 | 0.0 | 2.91 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.10 Other | | 0.04336 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1009626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009626 -389.34647 -389.34647 132.58993 60.494301 31.68441 305.59107 -389.34647 0 1009700 -389.34713 -389.34713 0.31396323 2.3209293 -2.1078887 0.72884918 -389.34713 0 1009800 -389.34717 -389.34717 -0.055635811 -0.051220843 0.011042534 -0.12672912 -389.34717 0 1009900 -389.34717 -389.34717 -0.052538251 -0.079447612 -0.12184701 0.043679863 -389.34717 0 1010000 -389.34717 -389.34717 -0.13666184 -0.23748241 -0.45157495 0.27907185 -389.34717 0 1010100 -389.34717 -389.34717 -0.0061016824 -0.011357111 0.00019314041 -0.007141077 -389.34717 0 1010200 -389.34717 -389.34717 -0.0027710177 -0.016688468 0.023403586 -0.015028171 -389.34717 0 1010300 -389.34717 -389.34717 -0.0048952371 -0.0059734064 -0.0037326503 -0.0049796548 -389.34717 0 1010400 -389.34717 -389.34717 -7.3869722e-06 4.6148551e-05 8.3981506e-06 -7.6707618e-05 -389.34717 0 1010500 -389.34717 -389.34717 1.1647085e-08 -8.283405e-09 -3.1472482e-09 4.6371909e-08 -389.34717 0 Loop time of 0.881167 on 1 procs for 874 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346467758 -389.347172464 -389.347172464 Force two-norm initial, final = 0.380078 1.30682e-10 Force max component initial, final = 0.368322 5.58827e-11 Final line search alpha, max atom move = 1 5.58827e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75879 | 0.75879 | 0.75879 | 0.0 | 86.11 Neigh | 0.024085 | 0.024085 | 0.024085 | 0.0 | 2.73 Comm | 0.024485 | 0.024485 | 0.024485 | 0.0 | 2.78 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.09 Other | | 0.07283 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1010500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010500 -389.33506 -389.33506 105.96773 29.874427 29.320308 258.70846 -389.33506 0 1010600 -389.33549 -389.33549 1.9248673 1.4204263 2.5846549 1.7695206 -389.33549 0 1010700 -389.33549 -389.33549 -0.19887267 -0.21142936 -0.37990133 -0.0052873091 -389.33549 0 1010800 -389.33549 -389.33549 -0.83535373 -0.93628801 -0.72723566 -0.84253752 -389.33549 0 1010900 -389.33549 -389.33549 -0.0025713697 -0.033153091 0.0034435701 0.021995412 -389.33549 0 1011000 -389.33549 -389.33549 0.039665696 0.017761818 0.02056529 0.08066998 -389.33549 0 1011100 -389.33549 -389.33549 0.010243362 -0.032089465 0.044449388 0.018370162 -389.33549 0 1011200 -389.33549 -389.33549 0.026973745 0.029178411 0.02857875 0.023164073 -389.33549 0 1011300 -389.33549 -389.33549 0.0001152306 0.00020861634 0.00016892191 -3.1846436e-05 -389.33549 0 1011400 -389.33549 -389.33549 2.7548315e-08 9.0307624e-09 1.8663796e-08 5.4950388e-08 -389.33549 0 1011421 -389.33549 -389.33549 -4.6025852e-09 -2.2805659e-08 -7.3362541e-09 1.6334157e-08 -389.33549 0 Loop time of 0.888646 on 1 procs for 921 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335061595 -389.335490397 -389.335490397 Force two-norm initial, final = 0.317442 4.84194e-11 Force max component initial, final = 0.311886 2.74989e-11 Final line search alpha, max atom move = 1 2.74989e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77243 | 0.77243 | 0.77243 | 0.0 | 86.92 Neigh | 0.015777 | 0.015777 | 0.015777 | 0.0 | 1.78 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 2.76 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07485 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1011421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011421 -389.33292 -389.33292 76.021924 -3.7169011 28.96486 202.81781 -389.33292 0 1011500 -389.33314 -389.33314 0.10038318 -5.0204966 -0.035320093 5.3569662 -389.33314 0 1011600 -389.33314 -389.33314 -0.03075785 -0.24195072 -0.071809384 0.22148656 -389.33314 0 1011700 -389.33314 -389.33314 0.0085134901 0.142528 -0.102057 -0.014930528 -389.33314 0 1011800 -389.33314 -389.33314 -0.006958341 0.056288364 -0.051728995 -0.025434393 -389.33314 0 1011900 -389.33314 -389.33314 -0.026522029 -0.029679013 -0.02751173 -0.022375344 -389.33314 0 1012000 -389.33314 -389.33314 -0.00043619814 -0.00020075848 -0.00034049327 -0.00076734267 -389.33314 0 1012100 -389.33314 -389.33314 -0.00028186244 -0.00058779819 0.00020314941 -0.00046093854 -389.33314 0 1012121 -389.33314 -389.33314 1.7303855e-05 -3.2107268e-05 -1.5290446e-06 8.5547879e-05 -389.33314 0 Loop time of 0.710122 on 1 procs for 700 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332916499 -389.33314303 -389.33314303 Force two-norm initial, final = 0.248307 2.06702e-07 Force max component initial, final = 0.244551 1.03138e-07 Final line search alpha, max atom move = 1 1.03138e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60757 | 0.60757 | 0.60757 | 0.0 | 85.56 Neigh | 0.022022 | 0.022022 | 0.022022 | 0.0 | 3.10 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.94 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05883 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 41 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 : 1012121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012121 -389.33913 -389.33913 45.148036 -36.675863 28.989073 143.1309 -389.33913 0 1012200 -389.33926 -389.33926 1.0693753 14.876026 -6.4018057 -5.2660941 -389.33926 0 1012300 -389.33927 -389.33927 -0.12095555 -0.12641777 -0.11734421 -0.11910468 -389.33927 0 1012400 -389.33927 -389.33927 -0.022160726 -0.022058148 -0.013177084 -0.031246945 -389.33927 0 1012500 -389.33927 -389.33927 -0.0058843737 -0.0047527277 -0.0075605184 -0.0053398748 -389.33927 0 1012600 -389.33927 -389.33927 5.1844058e-07 -1.7055173e-06 -2.067641e-07 3.4676032e-06 -389.33927 0 1012700 -389.33927 -389.33927 -9.933866e-09 -1.8600529e-08 -2.213466e-08 1.0933591e-08 -389.33927 0 1012704 -389.33927 -389.33927 -4.0347866e-10 -2.9949445e-09 -8.6439986e-10 2.6489083e-09 -389.33927 0 Loop time of 0.579043 on 1 procs for 583 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339132678 -389.339266599 -389.339266599 Force two-norm initial, final = 0.184235 8.47199e-12 Force max component initial, final = 0.172604 3.61229e-12 Final line search alpha, max atom move = 1 3.61229e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49379 | 0.49379 | 0.49379 | 0.0 | 85.28 Neigh | 0.020503 | 0.020503 | 0.020503 | 0.0 | 3.54 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 2.87 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.09 Other | | 0.04748 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1012704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012704 -389.35232 -389.35232 16.772407 -63.936395 29.136735 85.116881 -389.35232 0 1012800 -389.35246 -389.35246 1.2271254 -0.75992319 3.4696075 0.97169185 -389.35246 0 1012900 -389.35246 -389.35246 0.43696307 0.68219367 0.60401223 0.024683305 -389.35246 0 1013000 -389.35246 -389.35246 0.20767114 0.37439988 0.060753185 0.18786035 -389.35246 0 1013100 -389.35246 -389.35246 0.13601651 -0.064982479 0.30756256 0.16546944 -389.35246 0 1013200 -389.35246 -389.35246 -0.00094825892 -0.00094800049 -0.0010343002 -0.00086247607 -389.35246 0 1013300 -389.35246 -389.35246 -1.7751223e-05 -1.5930304e-05 -1.3432222e-05 -2.3891145e-05 -389.35246 0 1013400 -389.35246 -389.35246 1.8520694e-07 3.7819744e-06 1.5117548e-06 -4.7381084e-06 -389.35246 0 1013500 -389.35246 -389.35246 -1.1156379e-08 -1.5802539e-08 2.8044306e-10 -1.794704e-08 -389.35246 0 1013513 -389.35246 -389.35246 -1.3510016e-09 -2.2445529e-08 -6.9684522e-09 2.5360976e-08 -389.35246 0 Loop time of 0.800729 on 1 procs for 809 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352324204 -389.35245789 -389.35245789 Force two-norm initial, final = 0.139356 4.34795e-11 Force max component initial, final = 0.102651 3.05827e-11 Final line search alpha, max atom move = 1 3.05827e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70175 | 0.70175 | 0.70175 | 0.0 | 87.64 Neigh | 0.0080428 | 0.0080428 | 0.0080428 | 0.0 | 1.00 Comm | 0.022061 | 0.022061 | 0.022061 | 0.0 | 2.76 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.06788 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 19 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 : 1013513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013513 -389.3705 -389.3705 -6.7308808 -82.450912 29.071518 33.186751 -389.3705 0 1013600 -389.37068 -389.37068 0.14351864 0.13522203 0.36223952 -0.066905634 -389.37068 0 1013700 -389.37068 -389.37068 0.11489175 0.12407534 0.16115528 0.059444621 -389.37068 0 1013800 -389.37068 -389.37068 0.01674282 0.021846759 0.0044322587 0.023949442 -389.37068 0 1013900 -389.37068 -389.37068 8.963434e-06 9.0839534e-05 -8.7124404e-05 2.3175172e-05 -389.37068 0 1014000 -389.37068 -389.37068 2.681793e-08 4.5353234e-08 2.680583e-07 -2.3295775e-07 -389.37068 0 1014073 -389.37068 -389.37068 1.1413376e-09 8.0981601e-10 3.3724176e-09 -7.582208e-10 -389.37068 0 Loop time of 0.537749 on 1 procs for 560 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 = -389.370504742 -389.37067734 -389.37067734 Force two-norm initial, final = 0.122685 8.49807e-12 Force max component initial, final = 0.099438 4.06685e-12 Final line search alpha, max atom move = 1 4.06685e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47139 | 0.47139 | 0.47139 | 0.0 | 87.66 Neigh | 0.0059333 | 0.0059333 | 0.0059333 | 0.0 | 1.10 Comm | 0.014544 | 0.014544 | 0.014544 | 0.0 | 2.70 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.04527 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1014073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014073 -389.39098 -389.39098 -24.404801 -91.994509 28.43986 -9.659755 -389.39098 0 1014100 -389.39118 -389.39118 -0.28275189 0.83162548 -0.77969254 -0.90018862 -389.39118 0 1014200 -389.39118 -389.39118 -0.03483592 0.065822504 -0.074059272 -0.096270992 -389.39118 0 1014300 -389.39118 -389.39118 -0.00017647334 -0.00042298303 0.00047143134 -0.00057786833 -389.39118 0 1014336 -389.39118 -389.39118 -0.0011262036 -0.0010587366 -0.00095358283 -0.0013662914 -389.39118 0 Loop time of 0.252172 on 1 procs for 263 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390981402 -389.391177861 -389.391177861 Force two-norm initial, final = 0.126858 2.45312e-06 Force max component initial, final = 0.110945 1.64766e-06 Final line search alpha, max atom move = 1 1.64766e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22197 | 0.22197 | 0.22197 | 0.0 | 88.02 Neigh | 0.002367 | 0.002367 | 0.002367 | 0.0 | 0.94 Comm | 0.0066679 | 0.0066679 | 0.0066679 | 0.0 | 2.64 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.10 Other | | 0.02087 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1014336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014336 -389.41038 -389.41038 -33.403167 -90.554644 28.597115 -38.251971 -389.41038 0 1014400 -389.41055 -389.41055 3.5260464 2.7223652 4.8334435 3.0223304 -389.41055 0 1014500 -389.41055 -389.41055 0.0037755069 -0.036035736 0.080594763 -0.033232507 -389.41055 0 1014600 -389.41055 -389.41055 0.0011791205 -0.001108394 -0.0010030857 0.0056488411 -389.41055 0 1014700 -389.41055 -389.41055 -2.7018686e-06 -3.9664915e-05 0.00022272324 -0.00019116393 -389.41055 0 1014800 -389.41055 -389.41055 7.8200999e-10 -9.8138711e-08 9.0241187e-08 1.0243554e-08 -389.41055 0 1014829 -389.41055 -389.41055 -1.539796e-09 1.3007485e-08 -7.5123649e-09 -1.0114508e-08 -389.41055 0 Loop time of 0.471184 on 1 procs for 493 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 = -389.410378676 -389.410549994 -389.410549994 Force two-norm initial, final = 0.131142 2.29585e-11 Force max component initial, final = 0.109204 1.56873e-11 Final line search alpha, max atom move = 1 1.56873e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41519 | 0.41519 | 0.41519 | 0.0 | 88.12 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.50 Comm | 0.012697 | 0.012697 | 0.012697 | 0.0 | 2.69 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.10 Other | | 0.04036 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1014829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014829 -389.42485 -389.42485 -30.46031 -76.018529 32.193956 -47.556359 -389.42485 0 1014900 -389.42495 -389.42495 -1.0562266 -0.50364097 -1.5817223 -1.0833166 -389.42495 0 1015000 -389.42495 -389.42495 0.00010680583 -0.075624638 -0.0017162992 0.077661355 -389.42495 0 1015100 -389.42495 -389.42495 -0.036424279 -0.032382265 -0.037313335 -0.039577238 -389.42495 0 1015200 -389.42495 -389.42495 0.00089932789 -0.016208678 0.0055621337 0.013344528 -389.42495 0 1015300 -389.42495 -389.42495 1.5571588e-06 -3.3335628e-06 9.0426616e-06 -1.0376223e-06 -389.42495 0 1015400 -389.42495 -389.42495 1.7446449e-05 2.0749081e-05 1.5970931e-05 1.5619335e-05 -389.42495 0 1015500 -389.42495 -389.42495 8.4811368e-08 -5.3844484e-08 2.2702769e-07 8.1250898e-08 -389.42495 0 1015547 -389.42495 -389.42495 8.7677134e-09 9.248057e-09 6.2351004e-09 1.0819983e-08 -389.42495 0 Loop time of 0.695512 on 1 procs for 718 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 = -389.424853234 -389.424950825 -389.424950825 Force two-norm initial, final = 0.11903 2.13536e-11 Force max component initial, final = 0.0916685 1.30474e-11 Final line search alpha, max atom move = 1 1.30474e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 87.94 Neigh | 0.0039365 | 0.0039365 | 0.0039365 | 0.0 | 0.57 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 2.75 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.10 Other | | 0.05999 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 1015547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015547 -389.43043 -389.43043 -16.257227 -52.137266 40.323949 -36.958363 -389.43043 0 1015600 -389.43045 -389.43045 -0.59606378 3.8286457 -0.78391189 -4.8329252 -389.43045 0 1015700 -389.43045 -389.43045 0.026461122 0.11409251 0.018478521 -0.053187665 -389.43045 0 1015800 -389.43045 -389.43045 -0.05148205 -0.036586519 -0.085934842 -0.031924789 -389.43045 0 1015900 -389.43045 -389.43045 0.013239813 0.047093042 -0.010815873 0.0034422691 -389.43045 0 1016000 -389.43045 -389.43045 -6.3414153e-05 -0.00090700084 0.00043184786 0.00028491053 -389.43045 0 1016005 -389.43045 -389.43045 -1.182175e-05 -1.0813613e-05 6.7077409e-06 -3.1359377e-05 -389.43045 0 Loop time of 0.414021 on 1 procs for 458 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43042598 -389.430447707 -389.430447707 Force two-norm initial, final = 0.0917672 2.0479e-07 Force max component initial, final = 0.0628675 4.61199e-08 Final line search alpha, max atom move = 1 4.61199e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36385 | 0.36385 | 0.36385 | 0.0 | 87.88 Neigh | 0.0042312 | 0.0042312 | 0.0042312 | 0.0 | 1.02 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 2.72 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.10 Other | | 0.03417 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 1016005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016005 -389.42347 -389.42347 7.00454 -24.868553 53.039596 -7.1574231 -389.42347 0 1016100 -389.4235 -389.4235 -0.017906671 0.16165746 -0.070596808 -0.14478067 -389.4235 0 1016200 -389.4235 -389.4235 -0.0042369435 -0.049477727 0.039116965 -0.0023500693 -389.4235 0 1016300 -389.4235 -389.4235 -0.0011443926 0.0041284718 -0.014200722 0.0066390721 -389.4235 0 1016400 -389.4235 -389.4235 -0.00035232396 5.6378279e-05 0.00025160368 -0.0013649538 -389.4235 0 1016500 -389.4235 -389.4235 -1.5297533e-06 -8.8300844e-07 -8.4639716e-07 -2.8598542e-06 -389.4235 0 1016582 -389.4235 -389.4235 5.481151e-10 8.4143996e-09 -1.3489437e-08 6.7193831e-09 -389.4235 0 Loop time of 0.540511 on 1 procs for 577 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423474481 -389.423497655 -389.423497655 Force two-norm initial, final = 0.0731419 2.5966e-11 Force max component initial, final = 0.0639537 1.62641e-11 Final line search alpha, max atom move = 1 1.62641e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47578 | 0.47578 | 0.47578 | 0.0 | 88.02 Neigh | 0.002305 | 0.002305 | 0.002305 | 0.0 | 0.43 Comm | 0.014625 | 0.014625 | 0.014625 | 0.0 | 2.71 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.16 Other | | 0.04682 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1016582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016582 -389.40129 -389.40129 36.398943 -1.2324863 69.951604 40.47771 -389.40129 0 1016600 -389.40148 -389.40148 7.2343469 7.8818241 6.79535 7.0258667 -389.40148 0 1016700 -389.40149 -389.40149 0.094306647 0.049945491 0.084802016 0.14817243 -389.40149 0 1016800 -389.40149 -389.40149 0.089661196 0.086989274 0.076227996 0.10576632 -389.40149 0 1016864 -389.40149 -389.40149 0.00058888132 0.00059230407 0.00031832847 0.00085601143 -389.40149 0 Loop time of 0.295242 on 1 procs for 282 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401287046 -389.401489757 -389.401489757 Force two-norm initial, final = 0.109153 2.75562e-06 Force max component initial, final = 0.0843468 1.0322e-06 Final line search alpha, max atom move = 1 1.0322e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25745 | 0.25745 | 0.25745 | 0.0 | 87.20 Neigh | 0.0035353 | 0.0035353 | 0.0035353 | 0.0 | 1.20 Comm | 0.0080156 | 0.0080156 | 0.0080156 | 0.0 | 2.71 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.11 Other | | 0.02585 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 8 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 : 1016864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016864 -389.3626 -389.3626 69.654966 13.650917 90.364169 104.94981 -389.3626 0 1016900 -389.36326 -389.36326 -1.3938357 -1.3717407 0.064877222 -2.8746437 -389.36326 0 1017000 -389.36328 -389.36328 -0.22722396 -1.0268666 -0.16928035 0.51447505 -389.36328 0 1017100 -389.36328 -389.36328 0.15735302 0.2185097 0.17461587 0.078933495 -389.36328 0 1017200 -389.36328 -389.36328 -0.0036791828 -0.0044357366 -0.0043814212 -0.0022203905 -389.36328 0 1017300 -389.36328 -389.36328 -0.00040701057 -0.00044047118 -0.00098717815 0.00020661761 -389.36328 0 1017400 -389.36328 -389.36328 1.252536e-07 1.0073195e-07 3.9237399e-07 -1.1734513e-07 -389.36328 0 1017500 -389.36328 -389.36328 5.8640772e-08 7.1677366e-08 6.105261e-08 4.3192338e-08 -389.36328 0 1017592 -389.36328 -389.36328 -7.3195073e-09 -1.7535841e-08 -3.7772657e-09 -6.454154e-10 -389.36328 0 Loop time of 0.722863 on 1 procs for 728 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362600325 -389.363276649 -389.363276649 Force two-norm initial, final = 0.188249 2.2097e-11 Force max component initial, final = 0.126556 2.11507e-11 Final line search alpha, max atom move = 1 2.11507e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62596 | 0.62596 | 0.62596 | 0.0 | 86.59 Neigh | 0.013702 | 0.013702 | 0.013702 | 0.0 | 1.90 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 2.76 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06246 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1017592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017592 -389.30813 -389.30813 110.99384 31.403394 113.24611 188.332 -389.30813 0 1017600 -389.30931 -389.30931 129.59876 185.68224 85.316588 117.79744 -389.30931 0 1017700 -389.30971 -389.30971 -3.827189 -5.0959615 -3.5307867 -2.8548188 -389.30971 0 1017800 -389.30971 -389.30971 -1.4830844 -2.724897 -1.3857739 -0.33858227 -389.30971 0 1017900 -389.30971 -389.30971 -1.7905337 -2.7108447 -2.4429364 -0.21781995 -389.30971 0 1018000 -389.30972 -389.30972 0.25712588 -0.40807166 0.53999015 0.63945916 -389.30972 0 1018100 -389.30972 -389.30972 -0.14227633 -0.20126267 -0.024176998 -0.20138933 -389.30972 0 1018200 -389.30972 -389.30972 0.010186333 0.12750477 -0.0288722 -0.068073573 -389.30972 0 1018300 -389.30972 -389.30972 -0.030546612 -0.0040554899 -0.069380858 -0.018203489 -389.30972 0 1018400 -389.30972 -389.30972 -0.00050756102 -0.00073243494 -0.00045091621 -0.00033933191 -389.30972 0 1018500 -389.30972 -389.30972 -1.7513005e-05 -1.4359226e-05 -3.3718932e-05 -4.4608577e-06 -389.30972 0 1018600 -389.30972 -389.30972 -7.9526403e-07 -4.3028559e-07 -2.006318e-06 5.0811478e-08 -389.30972 0 1018700 -389.30972 -389.30972 1.0587178e-07 2.2332387e-07 -8.6100231e-10 9.5152484e-08 -389.30972 0 1018777 -389.30972 -389.30972 -8.2180852e-10 -1.0072083e-09 -3.481666e-10 -1.1100507e-09 -389.30972 0 Loop time of 1.17047 on 1 procs for 1185 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308125562 -389.309717561 -389.309717561 Force two-norm initial, final = 0.295076 5.58703e-12 Force max component initial, final = 0.227134 1.33876e-12 Final line search alpha, max atom move = 1 1.33876e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0193 | 1.0193 | 1.0193 | 0.0 | 87.08 Neigh | 0.017 | 0.017 | 0.017 | 0.0 | 1.45 Comm | 0.033073 | 0.033073 | 0.033073 | 0.0 | 2.83 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.10 Other | | 0.09974 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1018777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018777 -389.24112 -389.24112 164.11088 67.559133 136.69415 288.07935 -389.24112 0 1018800 -389.24389 -389.24389 28.886941 15.922788 22.669137 48.068897 -389.24389 0 1018900 -389.24423 -389.24423 -0.07258726 -1.3156322 -9.1239133 10.221784 -389.24423 0 1019000 -389.24423 -389.24423 -0.32733803 -0.51595713 -0.21496316 -0.2510938 -389.24423 0 1019100 -389.24423 -389.24423 -0.39973701 -0.14838277 -0.70883299 -0.34199528 -389.24423 0 1019200 -389.24423 -389.24423 0.24170297 -0.12264251 0.44733233 0.4004191 -389.24423 0 1019300 -389.24423 -389.24423 -0.58833198 -0.33419842 -0.63229369 -0.79850382 -389.24423 0 1019400 -389.24423 -389.24423 0.0062911715 0.092096137 -0.098045774 0.024823152 -389.24423 0 1019500 -389.24423 -389.24423 0.11453563 0.1219124 0.11412905 0.10756545 -389.24423 0 1019600 -389.24423 -389.24423 -0.00041952554 0.0032606866 -0.0029253938 -0.0015938694 -389.24423 0 1019601 -389.24423 -389.24423 -0.00010091237 -0.00019936257 -0.00010963373 6.259199e-06 -389.24423 0 Loop time of 0.809204 on 1 procs for 824 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241124919 -389.24423348 -389.24423348 Force two-norm initial, final = 0.425854 8.03991e-07 Force max component initial, final = 0.347511 2.40618e-07 Final line search alpha, max atom move = 1 2.40618e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69286 | 0.69286 | 0.69286 | 0.0 | 85.62 Neigh | 0.024367 | 0.024367 | 0.024367 | 0.0 | 3.01 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 2.85 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.09 Other | | 0.06797 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1019601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019601 -389.16783 -389.16783 224.52366 120.56263 157.62631 395.38205 -389.16783 0 1019700 -389.1731 -389.1731 8.0304003 10.073071 12.412731 1.605399 -389.1731 0 1019800 -389.17311 -389.17311 2.2689069 3.2347202 0.48140866 3.0905919 -389.17311 0 1019900 -389.17311 -389.17311 0.32700861 0.76854663 0.47997387 -0.26749468 -389.17311 0 1020000 -389.17311 -389.17311 -0.55053977 -0.36419763 -0.8488696 -0.4385521 -389.17311 0 1020100 -389.17311 -389.17311 -0.014334025 -0.081178553 -0.00075064756 0.038927127 -389.17311 0 1020200 -389.17311 -389.17311 -0.052265242 -0.067768687 -0.079400373 -0.0096266671 -389.17311 0 1020300 -389.17311 -389.17311 -0.014555704 -0.016457422 -0.01483397 -0.012375721 -389.17311 0 1020400 -389.17311 -389.17311 -0.00026274149 -0.00031199327 -0.000227409 -0.00024882221 -389.17311 0 1020500 -389.17311 -389.17311 1.290472e-07 1.2787849e-07 6.5683299e-08 1.9357981e-07 -389.17311 0 1020594 -389.17311 -389.17311 6.206868e-09 1.8223389e-08 -4.3543773e-09 4.7515922e-09 -389.17311 0 Loop time of 0.997208 on 1 procs for 993 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167830611 -389.173107796 -389.173107796 Force two-norm initial, final = 0.570086 2.38315e-11 Force max component initial, final = 0.477119 2.20059e-11 Final line search alpha, max atom move = 1 2.20059e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84252 | 0.84252 | 0.84252 | 0.0 | 84.49 Neigh | 0.042226 | 0.042226 | 0.042226 | 0.0 | 4.23 Comm | 0.028924 | 0.028924 | 0.028924 | 0.0 | 2.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.09 Other | | 0.08243 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 89 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 : 1020594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020594 -389.09712 -389.09712 285.2593 185.42507 172.16219 498.19064 -389.09712 0 1020600 -389.10188 -389.10188 70.615275 57.507679 54.940624 99.397522 -389.10188 0 1020700 -389.10495 -389.10495 -6.167295 -4.8586359 -7.5690633 -6.0741858 -389.10495 0 1020800 -389.10501 -389.10501 -1.2346388 -0.75246624 -1.4284296 -1.5230205 -389.10501 0 1020900 -389.10501 -389.10501 -1.4309858 -1.9924696 -1.1492748 -1.1512131 -389.10501 0 1021000 -389.10501 -389.10501 -0.017601657 -0.023183442 -0.019316948 -0.010304581 -389.10501 0 1021011 -389.10501 -389.10501 0.0018343045 0.015070187 0.0048370404 -0.014404314 -389.10501 0 Loop time of 0.452071 on 1 procs for 417 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097119312 -389.105007167 -389.105007167 Force two-norm initial, final = 0.712259 3.03682e-05 Force max component initial, final = 0.60149 1.82101e-05 Final line search alpha, max atom move = 1 1.82101e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36673 | 0.36673 | 0.36673 | 0.0 | 81.12 Neigh | 0.034728 | 0.034728 | 0.034728 | 0.0 | 7.68 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 3.04 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03637 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 79 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 : 1021011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021011 -389.03901 -389.03901 337.15533 254.20596 176.27661 580.98343 -389.03901 0 1021100 -389.04903 -389.04903 -55.502312 -78.84787 -40.35375 -47.305315 -389.04903 0 1021200 -389.04925 -389.04925 -0.73248235 2.5518322 -4.237696 -0.51158321 -389.04925 0 1021300 -389.04926 -389.04926 0.27931515 0.46564067 0.22890265 0.14340212 -389.04926 0 1021400 -389.04926 -389.04926 -0.0065213386 0.019450005 -0.087590229 0.048576208 -389.04926 0 1021500 -389.04926 -389.04926 0.0019387296 0.0049643675 0.013605636 -0.012753815 -389.04926 0 1021574 -389.04926 -389.04926 -0.013172381 -0.0049472095 -0.0063652348 -0.0282047 -389.04926 0 Loop time of 0.556945 on 1 procs for 563 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039008665 -389.049263653 -389.049263653 Force two-norm initial, final = 0.83165 3.79537e-05 Force max component initial, final = 0.701936 3.40769e-05 Final line search alpha, max atom move = 1 3.40769e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46031 | 0.46031 | 0.46031 | 0.0 | 82.65 Neigh | 0.036026 | 0.036026 | 0.036026 | 0.0 | 6.47 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 3.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.09 Other | | 0.04314 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 87 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 : 1021574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021574 -389.0016 -389.0016 369.02067 313.8988 167.15949 626.00371 -389.0016 0 1021600 -389.01148 -389.01148 4.7403245 13.031511 14.545079 -13.355616 -389.01148 0 1021700 -389.01282 -389.01282 -5.9039665 -4.7973841 -6.7973819 -6.1171335 -389.01282 0 1021800 -389.01283 -389.01283 -1.4089697 -1.6990476 -1.4885841 -1.0392774 -389.01283 0 1021900 -389.01283 -389.01283 -2.0563131 -2.574883 -1.0696913 -2.524365 -389.01283 0 1022000 -389.01283 -389.01283 -0.20760952 -0.29116077 -0.15193308 -0.17973471 -389.01283 0 1022100 -389.01284 -389.01284 -0.11699039 -0.012453727 -0.19819804 -0.1403194 -389.01284 0 1022200 -389.01284 -389.01284 -6.0714831e-05 2.9640569e-05 4.3757403e-05 -0.00025554246 -389.01284 0 1022234 -389.01284 -389.01284 -0.00019067945 -0.00013694349 1.173885e-05 -0.0004468337 -389.01284 0 Loop time of 0.7125 on 1 procs for 660 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001597734 -389.012835267 -389.012835267 Force two-norm initial, final = 0.903142 5.6617e-07 Force max component initial, final = 0.756974 5.40327e-07 Final line search alpha, max atom move = 1 5.40327e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58035 | 0.58035 | 0.58035 | 0.0 | 81.45 Neigh | 0.053505 | 0.053505 | 0.053505 | 0.0 | 7.51 Comm | 0.021351 | 0.021351 | 0.021351 | 0.0 | 3.00 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.09 Other | | 0.05649 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022234 -389.01707 -389.01707 -95.758022 -29.312797 -90.514399 -167.44687 -389.01707 0 1022300 -389.01762 -389.01762 1.1869918 -11.634139 5.8068345 9.38828 -389.01762 0 1022400 -389.01765 -389.01765 -0.30637452 -0.140136 -0.36270472 -0.41628284 -389.01765 0 1022500 -389.01765 -389.01765 0.0018348571 0.034172949 -0.03567581 0.0070074324 -389.01765 0 1022600 -389.01765 -389.01765 0.0035584577 0.011738623 0.0085128453 -0.0095760954 -389.01765 0 1022700 -389.01765 -389.01765 2.2563594e-07 3.0247107e-07 1.5689371e-07 2.1754303e-07 -389.01765 0 1022720 -389.01765 -389.01765 1.392441e-07 -2.9529409e-07 6.9427856e-07 1.8747831e-08 -389.01765 0 Loop time of 0.510908 on 1 procs for 486 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017074939 -389.017654389 -389.017654389 Force two-norm initial, final = 0.23768 1.11064e-09 Force max component initial, final = 0.202669 8.4017e-10 Final line search alpha, max atom move = 1 8.4017e-10 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42467 | 0.42467 | 0.42467 | 0.0 | 83.12 Neigh | 0.030055 | 0.030055 | 0.030055 | 0.0 | 5.88 Comm | 0.015003 | 0.015003 | 0.015003 | 0.0 | 2.94 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.10 Other | | 0.04059 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1022720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022720 -388.98807 -388.98807 362.05016 340.9596 136.84661 608.34426 -388.98807 0 1022800 -388.99768 -388.99768 -0.76948841 0.6977134 -3.1942591 0.18808053 -388.99768 0 1022900 -388.998 -388.998 5.5718507 7.7442388 3.1586573 5.8126561 -388.998 0 1023000 -388.998 -388.998 -0.011870232 0.17244977 -0.25145166 0.043391193 -388.998 0 1023100 -388.998 -388.998 -0.023575732 -0.024209797 -0.021144415 -0.025372985 -388.998 0 1023200 -388.998 -388.998 -1.1156722e-06 -6.2689116e-05 3.5968808e-05 2.3373291e-05 -388.998 0 1023300 -388.998 -388.998 6.6754568e-09 -2.9745079e-08 -5.0043775e-09 5.4775827e-08 -388.998 0 1023400 -388.998 -388.998 -9.6267862e-10 -5.1519444e-09 1.5363667e-09 7.2754186e-10 -388.998 0 1023440 -388.998 -388.998 -6.0922654e-09 -4.5787526e-09 -8.2608803e-09 -5.4371635e-09 -388.998 0 Loop time of 0.739856 on 1 procs for 720 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988066885 -388.998001033 -388.998001033 Force two-norm initial, final = 0.886953 1.3697e-11 Force max component initial, final = 0.736137 1.00067e-11 Final line search alpha, max atom move = 1 1.00067e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61543 | 0.61543 | 0.61543 | 0.0 | 83.18 Neigh | 0.042861 | 0.042861 | 0.042861 | 0.0 | 5.79 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 2.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.09 Other | | 0.05939 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 92 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 : 1023440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023440 -388.98831 -388.98831 338.03599 346.00284 109.24453 558.86061 -388.98831 0 1023500 -388.99556 -388.99556 5.315097 21.758501 -27.227414 21.414204 -388.99556 0 1023600 -388.99579 -388.99579 6.389074 11.010304 7.9492218 0.2076961 -388.99579 0 1023700 -388.9958 -388.9958 1.0716732 0.74821748 -0.93644005 3.4032421 -388.9958 0 1023800 -388.9958 -388.9958 0.6383245 -0.51431352 1.5227799 0.9065071 -388.9958 0 1023900 -388.99581 -388.99581 0.021765028 0.025967318 0.020964862 0.018362905 -388.99581 0 1024000 -388.99581 -388.99581 -0.0099872379 -0.0085534931 -0.011907 -0.0095012207 -388.99581 0 1024081 -388.99581 -388.99581 0.00011660812 5.7835708e-05 0.00018925857 0.00010273007 -388.99581 0 Loop time of 0.705082 on 1 procs for 641 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988305691 -388.99580516 -388.99580516 Force two-norm initial, final = 0.82777 2.71721e-07 Force max component initial, final = 0.676865 2.29445e-07 Final line search alpha, max atom move = 1 2.29445e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56942 | 0.56942 | 0.56942 | 0.0 | 80.76 Neigh | 0.054794 | 0.054794 | 0.054794 | 0.0 | 7.77 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 3.11 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.09 Other | | 0.05817 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024081 -389.00014 -389.00014 290.14342 319.34643 79.430219 471.65362 -389.00014 0 1024100 -389.00374 -389.00374 -176.73277 -174.03475 -231.20992 -124.95365 -389.00374 0 1024200 -389.00478 -389.00478 27.041226 22.824738 40.370818 17.928124 -389.00478 0 1024300 -389.00485 -389.00485 0.058946747 0.055446718 0.051912642 0.069480882 -389.00485 0 1024400 -389.00485 -389.00485 0.15066431 0.16734086 0.51726517 -0.23261309 -389.00485 0 1024500 -389.00485 -389.00485 -0.0049519692 0.041244047 0.0059347435 -0.062034698 -389.00485 0 1024600 -389.00485 -389.00485 1.7743587e-06 3.0660139e-06 1.6820022e-06 5.7505987e-07 -389.00485 0 1024700 -389.00485 -389.00485 5.9121419e-08 -4.5416267e-08 -1.118547e-07 3.3463522e-07 -389.00485 0 1024800 -389.00485 -389.00485 -6.7104742e-09 -2.98451e-08 4.7971375e-09 4.9165395e-09 -389.00485 0 1024857 -389.00485 -389.00485 2.6123185e-10 2.008004e-10 8.6507314e-10 -2.8217799e-10 -389.00485 0 Loop time of 0.783289 on 1 procs for 776 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000141845 -389.004851771 -389.004851771 Force two-norm initial, final = 0.712032 2.21878e-12 Force max component initial, final = 0.571686 1.04939e-12 Final line search alpha, max atom move = 1 1.04939e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65831 | 0.65831 | 0.65831 | 0.0 | 84.04 Neigh | 0.036116 | 0.036116 | 0.036116 | 0.0 | 4.61 Comm | 0.022573 | 0.022573 | 0.022573 | 0.0 | 2.88 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06538 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 81 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 : 1024857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024857 -389.01605 -389.01605 226.86401 267.07175 50.939799 362.58048 -389.01605 0 1024900 -389.01841 -389.01841 -45.295495 -33.495724 -31.961174 -70.429587 -389.01841 0 1025000 -389.01854 -389.01854 -4.6046277 -4.4104675 -6.1469549 -3.2564606 -389.01854 0 1025100 -389.01854 -389.01854 0.15946936 0.079664422 0.24095453 0.15778911 -389.01854 0 1025200 -389.01854 -389.01854 -0.0015281423 0.046617024 -0.024419534 -0.026781917 -389.01854 0 1025300 -389.01854 -389.01854 0.0049802158 0.010958117 0.017861624 -0.013879094 -389.01854 0 1025400 -389.01854 -389.01854 0.00019230782 0.00018335053 0.00015152652 0.0002420464 -389.01854 0 1025429 -389.01854 -389.01854 -6.1245722e-05 -3.4011962e-05 -8.0625615e-05 -6.9099589e-05 -389.01854 0 Loop time of 0.574208 on 1 procs for 572 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016052238 -389.018538213 -389.018538213 Force two-norm initial, final = 0.559777 1.46861e-07 Force max component initial, final = 0.439744 9.78435e-08 Final line search alpha, max atom move = 1 9.78435e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47924 | 0.47924 | 0.47924 | 0.0 | 83.46 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 5.42 Comm | 0.016552 | 0.016552 | 0.016552 | 0.0 | 2.88 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.10 Other | | 0.0466 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1025429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025429 -389.03042 -389.03042 155.92799 197.47746 24.983668 245.32284 -389.03042 0 1025500 -389.03143 -389.03143 -2.8572303 4.2201438 8.5626989 -21.354534 -389.03143 0 1025600 -389.03146 -389.03146 -0.19640215 -1.3227224 -1.0142372 1.7477532 -389.03146 0 1025700 -389.03147 -389.03147 -0.13813877 -0.24148344 0.085268957 -0.25820181 -389.03147 0 1025800 -389.03147 -389.03147 -0.050573271 -0.21060666 0.27725202 -0.21836518 -389.03147 0 1025900 -389.03147 -389.03147 -0.0018824848 -0.00071959059 -0.00098011294 -0.003947751 -389.03147 0 1026000 -389.03147 -389.03147 -3.5603233e-05 -5.794869e-05 -2.6281722e-05 -2.2579288e-05 -389.03147 0 1026100 -389.03147 -389.03147 -2.8104049e-07 -4.3422724e-07 -4.6173675e-07 5.2842525e-08 -389.03147 0 1026200 -389.03147 -389.03147 9.1296451e-10 -4.6449155e-09 9.8310999e-09 -2.4472909e-09 -389.03147 0 1026233 -389.03147 -389.03147 2.8248042e-08 2.0790628e-08 3.309632e-08 3.0857177e-08 -389.03147 0 Loop time of 0.781494 on 1 procs for 804 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 = -389.030415487 -389.031468387 -389.031468387 Force two-norm initial, final = 0.38958 6.08653e-11 Force max component initial, final = 0.297659 4.01734e-11 Final line search alpha, max atom move = 1 4.01734e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66831 | 0.66831 | 0.66831 | 0.0 | 85.52 Neigh | 0.025837 | 0.025837 | 0.025837 | 0.0 | 3.31 Comm | 0.022072 | 0.022072 | 0.022072 | 0.0 | 2.82 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.06437 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 58 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 : 1026233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026233 -389.03966 -389.03966 83.987842 119.95969 2.0076271 129.99621 -389.03966 0 1026300 -389.03992 -389.03992 -7.5170826 -2.8553227 -13.546565 -6.1493602 -389.03992 0 1026400 -389.03994 -389.03994 -3.7652066 -1.5597621 -7.0687207 -2.6671369 -389.03994 0 1026500 -389.03995 -389.03995 -1.6145197 -3.6469919 -0.68836836 -0.50819894 -389.03995 0 1026600 -389.03995 -389.03995 0.25245491 0.86280033 -0.29752575 0.19209013 -389.03995 0 1026700 -389.03995 -389.03995 -0.01057972 -0.16297322 0.099227344 0.032006719 -389.03995 0 1026800 -389.03995 -389.03995 0.0058594033 -0.0019514276 0.017622673 0.0019069646 -389.03995 0 1026900 -389.03995 -389.03995 -0.0011203151 -0.0013159113 -0.00094763276 -0.0010974013 -389.03995 0 1027000 -389.03995 -389.03995 -6.5603464e-08 2.9750143e-08 -5.2560285e-08 -1.7400025e-07 -389.03995 0 1027070 -389.03995 -389.03995 -1.7776327e-08 -1.6588351e-08 -1.9589254e-08 -1.7151375e-08 -389.03995 0 Loop time of 0.86857 on 1 procs for 837 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03966204 -389.039947957 -389.039947957 Force two-norm initial, final = 0.217753 4.27962e-11 Force max component initial, final = 0.157772 2.37803e-11 Final line search alpha, max atom move = 1 2.37803e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71455 | 0.71455 | 0.71455 | 0.0 | 82.27 Neigh | 0.056035 | 0.056035 | 0.056035 | 0.0 | 6.45 Comm | 0.0268 | 0.0268 | 0.0268 | 0.0 | 3.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.09 Other | | 0.07022 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 Neighbor list builds = 118 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 : 1027070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027070 -389.04193 -389.04193 14.558441 41.206725 -18.602365 21.070961 -389.04193 0 1027100 -389.04193 -389.04193 1.0732389 0.47689326 1.0101833 1.7326403 -389.04193 0 1027200 -389.04193 -389.04193 0.86453701 0.4299112 0.87599059 1.2877093 -389.04193 0 1027300 -389.04193 -389.04193 0.42110945 0.19939227 0.36113999 0.70279608 -389.04193 0 1027400 -389.04193 -389.04193 0.34026856 0.45926484 0.33249219 0.22904864 -389.04193 0 1027500 -389.04193 -389.04193 -0.0064613734 -0.0071350775 -0.0073451945 -0.0049038483 -389.04193 0 1027600 -389.04193 -389.04193 -2.7737662e-06 4.9519076e-06 7.3133905e-06 -2.0586597e-05 -389.04193 0 1027700 -389.04193 -389.04193 9.5694783e-07 2.9023536e-06 2.3649715e-06 -2.3964816e-06 -389.04193 0 1027800 -389.04193 -389.04193 -3.6348336e-08 -4.6603768e-08 -1.3828342e-08 -4.8612898e-08 -389.04193 0 1027803 -389.04193 -389.04193 -7.6921288e-09 -6.6791275e-10 8.0949104e-10 -2.3217965e-08 -389.04193 0 Loop time of 0.7216 on 1 procs for 733 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041925467 -389.041934309 -389.041934309 Force two-norm initial, final = 0.0608184 4.41863e-11 Force max component initial, final = 0.0500183 2.8183e-11 Final line search alpha, max atom move = 1 2.8183e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63801 | 0.63801 | 0.63801 | 0.0 | 88.42 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.22 Comm | 0.019172 | 0.019172 | 0.019172 | 0.0 | 2.66 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.10 Other | | 0.06193 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19377 ave 19377 max 19377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19377 Ave neighs/atom = 167.043 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 : 1027803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027803 -389.03681 -389.03681 -53.330527 -37.443918 -38.482922 -84.064741 -389.03681 0 1027900 -389.03692 -389.03692 2.5938775 2.9757197 5.9532348 -1.1473218 -389.03692 0 1028000 -389.03693 -389.03693 2.0141766 1.3460288 0.82068784 3.8758132 -389.03693 0 1028100 -389.03693 -389.03693 1.3355303 2.2453203 0.24918648 1.5120841 -389.03693 0 1028200 -389.03693 -389.03693 -0.67980857 -0.85661248 -0.93659207 -0.24622117 -389.03693 0 1028300 -389.03693 -389.03693 -0.10159435 -0.22002642 -0.04831323 -0.036443403 -389.03693 0 1028400 -389.03693 -389.03693 -0.080484268 -0.09900428 -0.19985634 0.05740782 -389.03693 0 1028500 -389.03693 -389.03693 -0.029979114 -0.031482946 -0.035996867 -0.02245753 -389.03693 0 1028600 -389.03693 -389.03693 -3.9901526e-05 -3.5316987e-05 -9.8881761e-05 1.4494168e-05 -389.03693 0 1028700 -389.03693 -389.03693 -1.5534356e-08 -2.0018e-07 -1.3122432e-06 1.4658201e-06 -389.03693 0 1028800 -389.03693 -389.03693 8.1878568e-09 5.1202221e-08 -4.6003448e-09 -2.2038305e-08 -389.03693 0 1028824 -389.03693 -389.03693 5.2304691e-10 -6.2810249e-09 -1.6960242e-10 8.019768e-09 -389.03693 0 Loop time of 1.02318 on 1 procs for 1021 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036810239 -389.036930162 -389.036930162 Force two-norm initial, final = 0.123367 1.32861e-11 Force max component initial, final = 0.102043 9.73489e-12 Final line search alpha, max atom move = 1 9.73489e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90036 | 0.90036 | 0.90036 | 0.0 | 88.00 Neigh | 0.0077138 | 0.0077138 | 0.0077138 | 0.0 | 0.75 Comm | 0.027223 | 0.027223 | 0.027223 | 0.0 | 2.66 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.10 Other | | 0.08669 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19392 ave 19392 max 19392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19392 Ave neighs/atom = 167.172 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 : 1028824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028824 -389.02532 -389.02532 -121.26064 -115.5506 -59.183663 -189.04767 -389.02532 0 1028900 -389.02594 -389.02594 11.600298 4.8748694 26.818981 3.107042 -389.02594 0 1029000 -389.02596 -389.02596 0.32187054 0.36932656 -0.022720403 0.61900548 -389.02596 0 1029100 -389.02596 -389.02596 0.20976801 0.35547235 0.15382519 0.1200065 -389.02596 0 1029200 -389.02596 -389.02596 0.002435988 0.0029042844 -0.0182056 0.022609279 -389.02596 0 1029300 -389.02596 -389.02596 -0.035720796 0.0043140342 -0.04919539 -0.062281032 -389.02596 0 1029400 -389.02596 -389.02596 -8.6370235e-05 0.0010401251 0.0019258957 -0.0032251315 -389.02596 0 1029500 -389.02596 -389.02596 0.0041190898 0.0047257988 0.013763373 -0.0061319023 -389.02596 0 1029535 -389.02596 -389.02596 0.00094934365 -0.00036929401 0.0016378386 0.0015794863 -389.02596 0 Loop time of 0.7357 on 1 procs for 711 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025320627 -389.025956587 -389.025956587 Force two-norm initial, final = 0.283386 3.7671e-06 Force max component initial, final = 0.229458 1.98744e-06 Final line search alpha, max atom move = 1 1.98744e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63169 | 0.63169 | 0.63169 | 0.0 | 85.86 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 2.90 Comm | 0.020785 | 0.020785 | 0.020785 | 0.0 | 2.83 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.06106 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 1029535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029535 -389.00997 -389.00997 -189.06163 -190.556 -81.292666 -295.33623 -389.00997 0 1029600 -389.0115 -389.0115 9.3385602 -3.2748632 11.376077 19.914467 -389.0115 0 1029700 -389.01163 -389.01163 1.9427038 2.2337427 1.9643266 1.6300422 -389.01163 0 1029800 -389.01165 -389.01165 1.4848831 0.4869385 2.7841035 1.1836073 -389.01165 0 1029900 -389.01165 -389.01165 0.37874155 0.38653369 0.35489839 0.39479257 -389.01165 0 1030000 -389.01165 -389.01165 0.26256817 0.23805784 0.24713676 0.30250991 -389.01165 0 1030100 -389.01165 -389.01165 -0.017011425 0.011210477 -0.030169091 -0.032075661 -389.01165 0 1030200 -389.01165 -389.01165 3.7618684e-05 6.1462651e-05 6.4982949e-05 -1.3589547e-05 -389.01165 0 1030300 -389.01165 -389.01165 -3.5438912e-08 2.8432594e-06 -2.1161817e-06 -8.3339443e-07 -389.01165 0 1030400 -389.01165 -389.01165 -1.6710941e-09 -3.2602926e-09 -6.1102378e-09 4.357248e-09 -389.01165 0 1030414 -389.01165 -389.01165 3.0183855e-08 4.4147942e-08 4.7059497e-08 -6.5587358e-10 -389.01165 0 Loop time of 0.921726 on 1 procs for 879 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009974948 -389.011654996 -389.011654996 Force two-norm initial, final = 0.445745 7.84936e-11 Force max component initial, final = 0.358389 5.70818e-11 Final line search alpha, max atom move = 1 5.70818e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7664 | 0.7664 | 0.7664 | 0.0 | 83.15 Neigh | 0.052484 | 0.052484 | 0.052484 | 0.0 | 5.69 Comm | 0.02675 | 0.02675 | 0.02675 | 0.0 | 2.90 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.10 Other | | 0.07505 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 122 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 : 1030414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030414 -388.99509 -388.99509 -256.21525 -258.21443 -105.19833 -405.23298 -388.99509 0 1030500 -388.99853 -388.99853 1.6133654 2.1984399 -4.5694515 7.2111077 -388.99853 0 1030600 -388.99857 -388.99857 0.23472196 -0.44496541 -0.55715732 1.7062886 -388.99857 0 1030700 -388.99857 -388.99857 0.51755805 0.45242234 0.43747482 0.66277698 -388.99857 0 1030800 -388.99857 -388.99857 -0.059823016 -0.11927002 0.0066486947 -0.066847719 -388.99857 0 1030900 -388.99857 -388.99857 -0.0013820865 -0.0067076812 0.0074780753 -0.0049166535 -388.99857 0 1031000 -388.99857 -388.99857 -3.6051643e-05 -4.1204772e-05 8.738554e-06 -7.5688709e-05 -388.99857 0 1031100 -388.99857 -388.99857 -4.6707033e-07 -6.8167968e-07 -9.5819809e-07 2.3866677e-07 -388.99857 0 1031200 -388.99857 -388.99857 -1.9912374e-09 -7.8476584e-09 -2.9793608e-08 3.1667554e-08 -388.99857 0 1031232 -388.99857 -388.99857 1.5014335e-09 2.3768898e-09 1.2800929e-09 8.4731767e-10 -388.99857 0 Loop time of 0.863162 on 1 procs for 818 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 = -388.995085857 -388.998572401 -388.998572401 Force two-norm initial, final = 0.608027 3.711e-12 Force max component initial, final = 0.491571 2.8821e-12 Final line search alpha, max atom move = 1 2.8821e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71971 | 0.71971 | 0.71971 | 0.0 | 83.38 Neigh | 0.045792 | 0.045792 | 0.045792 | 0.0 | 5.31 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 2.92 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.10 Other | | 0.07153 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 95 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 : 1031232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031232 -388.98714 -388.98714 -322.45742 -315.18306 -131.85682 -520.33237 -388.98714 0 1031300 -388.99316 -388.99316 -34.659226 11.491947 -66.188229 -49.281397 -388.99316 0 1031400 -388.99348 -388.99348 -1.7274264 -2.3845787 -0.004782865 -2.7929177 -388.99348 0 1031500 -388.99348 -388.99348 -1.1187069 0.4514387 -0.61140146 -3.1961581 -388.99348 0 1031600 -388.99349 -388.99349 -0.21169728 -1.3305467 -0.019453674 0.71490851 -388.99349 0 1031700 -388.99349 -388.99349 0.073972608 0.091469753 0.065723591 0.06472448 -388.99349 0 1031800 -388.99349 -388.99349 -0.00035534231 0.0024472183 -5.6095288e-05 -0.00345715 -388.99349 0 1031900 -388.99349 -388.99349 -7.3324452e-05 -0.00015680281 -4.3668303e-06 -5.880372e-05 -388.99349 0 1032000 -388.99349 -388.99349 -7.9378718e-07 1.0992914e-05 -9.9388287e-06 -3.4354463e-06 -388.99349 0 1032100 -388.99349 -388.99349 5.617355e-08 3.9971293e-08 6.60899e-08 6.2459457e-08 -388.99349 0 1032112 -388.99349 -388.99349 -1.1102495e-08 -1.5379884e-08 -7.8307228e-09 -1.0096879e-08 -388.99349 0 Loop time of 0.908312 on 1 procs for 880 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987144149 -388.993486881 -388.993486881 Force two-norm initial, final = 0.769989 2.70293e-11 Force max component initial, final = 0.630852 1.86349e-11 Final line search alpha, max atom move = 1 1.86349e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77121 | 0.77121 | 0.77121 | 0.0 | 84.91 Neigh | 0.035376 | 0.035376 | 0.035376 | 0.0 | 3.89 Comm | 0.025891 | 0.025891 | 0.025891 | 0.0 | 2.85 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.10 Other | | 0.07476 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 79 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 : 1032112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032112 -388.9949 -388.9949 -382.34894 -354.22083 -159.61495 -633.21105 -388.9949 0 1032200 -389.00466 -389.00466 -16.636304 -36.998367 -0.86779196 -12.042752 -389.00466 0 1032300 -389.00498 -389.00498 4.9049997 -2.2043297 20.498351 -3.5790225 -389.00498 0 1032400 -389.00499 -389.00499 1.7999159 1.3724682 4.86556 -0.83828044 -389.00499 0 1032500 -389.00499 -389.00499 -0.023839516 -0.21325908 -0.12647023 0.26821076 -389.00499 0 1032600 -389.00499 -389.00499 -0.060731195 -0.064809237 -0.064730799 -0.05265355 -389.00499 0 1032700 -389.00499 -389.00499 -0.0021375539 -0.0045067047 0.00062741215 -0.0025333693 -389.00499 0 1032800 -389.00499 -389.00499 -0.0011211474 -0.0025253045 -0.00010143532 -0.0007367023 -389.00499 0 1032900 -389.00499 -389.00499 7.8945331e-06 0.0010567488 0.00082454396 -0.0018576092 -389.00499 0 1033000 -389.00499 -389.00499 2.1740341e-07 2.8077226e-07 2.3164113e-07 1.3979685e-07 -389.00499 0 1033100 -389.00499 -389.00499 1.8282068e-07 1.377325e-07 2.7100467e-07 1.3972487e-07 -389.00499 0 1033180 -389.00499 -389.00499 7.2874541e-10 -1.9446356e-09 1.2049859e-09 2.9258859e-09 -389.00499 0 Loop time of 1.121 on 1 procs for 1068 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994904165 -389.004987668 -389.004987668 Force two-norm initial, final = 0.919917 5.08855e-12 Force max component initial, final = 0.767125 3.54472e-12 Final line search alpha, max atom move = 1 3.54472e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95061 | 0.95061 | 0.95061 | 0.0 | 84.80 Neigh | 0.046261 | 0.046261 | 0.046261 | 0.0 | 4.13 Comm | 0.03125 | 0.03125 | 0.03125 | 0.0 | 2.79 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.09 Other | | 0.09162 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 104 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 : 1033180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033180 -389.02748 -389.02748 -424.10381 -363.5883 -183.38501 -725.33812 -389.02748 0 1033200 -389.03739 -389.03739 -335.51471 -352.05194 -311.31204 -343.18014 -389.03739 0 1033300 -389.04078 -389.04078 -33.356195 -21.78143 -46.26301 -32.024143 -389.04078 0 1033400 -389.04082 -389.04082 -2.2664241 -4.4532253 0.87302678 -3.2190738 -389.04082 0 1033500 -389.04083 -389.04083 -2.5803654 -4.1292235 -0.074779963 -3.5370928 -389.04083 0 1033600 -389.04084 -389.04084 0.4171125 0.46791797 -1.0146496 1.7980691 -389.04084 0 1033700 -389.04084 -389.04084 -0.099054894 -0.10794146 -0.094261948 -0.094961272 -389.04084 0 1033800 -389.04084 -389.04084 -0.0026610725 -0.0032572796 -0.00091882957 -0.0038071082 -389.04084 0 1033900 -389.04084 -389.04084 2.0059959e-07 -1.7089785e-06 2.2421677e-06 6.8609583e-08 -389.04084 0 1034000 -389.04084 -389.04084 -1.3619662e-07 -3.0941657e-07 -1.3720888e-07 3.8035606e-08 -389.04084 0 1034079 -389.04084 -389.04084 3.9460189e-11 4.8536956e-10 2.0778502e-10 -5.7477401e-10 -389.04084 0 Loop time of 0.991595 on 1 procs for 899 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 = -389.027482397 -389.040837515 -389.040837515 Force two-norm initial, final = 1.03145 1.69957e-12 Force max component initial, final = 0.877875 6.95689e-13 Final line search alpha, max atom move = 1 6.95689e-13 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81797 | 0.81797 | 0.81797 | 0.0 | 82.49 Neigh | 0.061246 | 0.061246 | 0.061246 | 0.0 | 6.18 Comm | 0.029734 | 0.029734 | 0.029734 | 0.0 | 3.00 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.09 Other | | 0.08157 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 121 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034079 -389.08922 -389.08922 -435.0271 -336.07355 -196.18691 -772.82084 -389.08922 0 1034100 -389.09995 -389.09995 -141.23375 -176.96003 29.942066 -276.6833 -389.09995 0 1034200 -389.10324 -389.10324 -0.13201145 3.7963477 -0.71735699 -3.475025 -389.10324 0 1034300 -389.10341 -389.10341 0.69857438 -0.16931484 0.17331158 2.0917264 -389.10341 0 1034400 -389.10342 -389.10342 -0.28718944 -0.12985835 -0.59239738 -0.1393126 -389.10342 0 1034500 -389.10342 -389.10342 0.0049160079 -0.0093962051 0.019849965 0.0042942642 -389.10342 0 1034600 -389.10342 -389.10342 0.0003728756 0.00016368525 0.0001183969 0.00083654467 -389.10342 0 1034700 -389.10342 -389.10342 0.00065572801 0.0016123613 -0.00013722265 0.00049204539 -389.10342 0 1034757 -389.10342 -389.10342 -2.8526975e-06 -3.7180252e-06 1.9301461e-05 -2.4141529e-05 -389.10342 0 Loop time of 0.722651 on 1 procs for 678 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089221714 -389.103415808 -389.103415808 Force two-norm initial, final = 1.07447 4.15225e-08 Force max component initial, final = 0.934299 2.91893e-08 Final line search alpha, max atom move = 1 2.91893e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5931 | 0.5931 | 0.5931 | 0.0 | 82.07 Neigh | 0.050495 | 0.050495 | 0.050495 | 0.0 | 6.99 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 2.93 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.09 Other | | 0.05707 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 109 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 : 1034757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034757 -389.17506 -389.17506 -411.2399 -278.94736 -192.96919 -761.80313 -389.17506 0 1034800 -389.18615 -389.18615 -9.7499789 -2.2454103 -16.998076 -10.00645 -389.18615 0 1034900 -389.18731 -389.18731 5.5125332 11.191253 8.7459023 -3.3995559 -389.18731 0 1035000 -389.18732 -389.18732 -2.4493695 -4.3094208 -0.091934725 -2.9467531 -389.18732 0 1035100 -389.18732 -389.18732 -2.4827158 -3.0291917 -3.9308596 -0.48809611 -389.18732 0 1035200 -389.18733 -389.18733 -0.20939763 -0.24561 -0.24460715 -0.13797572 -389.18733 0 1035300 -389.18733 -389.18733 -0.14073261 0.08439298 -0.2193015 -0.28728932 -389.18733 0 1035400 -389.18733 -389.18733 -0.060405719 -0.053060878 -0.12841723 0.00026095338 -389.18733 0 1035500 -389.18733 -389.18733 -0.0038202737 0.0028360367 0.049886275 -0.064183133 -389.18733 0 1035600 -389.18733 -389.18733 -7.5238854e-05 -0.00017962196 -1.9571953e-05 -2.6522648e-05 -389.18733 0 1035700 -389.18733 -389.18733 -1.2943338e-05 -6.0893149e-06 -2.7980085e-05 -4.7606125e-06 -389.18733 0 1035800 -389.18733 -389.18733 -3.017251e-08 -4.1689973e-07 9.2924348e-09 3.1708977e-07 -389.18733 0 1035888 -389.18733 -389.18733 -1.1946608e-08 -1.3737119e-08 -1.3040244e-08 -9.0624599e-09 -389.18733 0 Loop time of 1.13441 on 1 procs for 1131 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175060772 -389.187325931 -389.187325931 Force two-norm initial, final = 1.03673 2.59058e-11 Force max component initial, final = 0.919971 1.6571e-11 Final line search alpha, max atom move = 1 1.6571e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98727 | 0.98727 | 0.98727 | 0.0 | 87.03 Neigh | 0.021371 | 0.021371 | 0.021371 | 0.0 | 1.88 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 2.69 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.10 Other | | 0.09393 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 1035888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035888 -389.27282 -389.27282 -362.23007 -211.92569 -174.7226 -700.04193 -389.27282 0 1035900 -389.27908 -389.27908 -25.440177 -44.64963 -48.185427 16.514525 -389.27908 0 1036000 -389.28171 -389.28171 1.1930949 -4.4200371 2.7749176 5.2244041 -389.28171 0 1036100 -389.28186 -389.28186 0.20354997 0.1970969 0.25212489 0.16142813 -389.28186 0 1036200 -389.28186 -389.28186 -0.015174895 0.032537765 -0.054186495 -0.023875955 -389.28186 0 1036300 -389.28186 -389.28186 -0.00090807538 0.0006594801 -0.00043623199 -0.0029474742 -389.28186 0 1036400 -389.28186 -389.28186 -0.0022494672 -0.0047791961 0.00099684596 -0.0029660514 -389.28186 0 1036500 -389.28186 -389.28186 -4.7312078e-05 -5.9000873e-05 -9.3555119e-05 1.0619757e-05 -389.28186 0 1036600 -389.28186 -389.28186 -4.9098658e-08 4.1724789e-08 -1.534791e-07 -3.5541664e-08 -389.28186 0 1036700 -389.28186 -389.28186 1.9960357e-08 2.1432656e-08 1.6965281e-08 2.1483133e-08 -389.28186 0 1036703 -389.28186 -389.28186 -3.286033e-08 -3.6358686e-08 -2.0167335e-08 -4.2054969e-08 -389.28186 0 Loop time of 0.900799 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27282214 -389.281861514 -389.281861514 Force two-norm initial, final = 0.9353 7.37103e-11 Force max component initial, final = 0.844595 5.07497e-11 Final line search alpha, max atom move = 1 5.07497e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74353 | 0.74353 | 0.74353 | 0.0 | 82.54 Neigh | 0.05558 | 0.05558 | 0.05558 | 0.0 | 6.17 Comm | 0.027182 | 0.027182 | 0.027182 | 0.0 | 3.02 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07352 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 120 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036703 -389.36936 -389.36936 -302.44037 -154.19845 -146.51252 -606.61013 -389.36936 0 1036800 -389.37511 -389.37511 0.32238796 0.62264492 4.3977769 -4.0532579 -389.37511 0 1036900 -389.37528 -389.37528 1.1183789 1.1836 1.9455953 0.22594162 -389.37528 0 1037000 -389.37528 -389.37528 0.066629242 0.099487931 0.046292338 0.054107456 -389.37528 0 1037100 -389.37528 -389.37528 -0.2001202 -0.18876928 -0.28719022 -0.12440109 -389.37528 0 1037200 -389.37528 -389.37528 -0.0021407901 -0.0014536902 -0.0016509852 -0.0033176948 -389.37528 0 1037300 -389.37528 -389.37528 1.7127695e-05 6.620998e-06 1.0903725e-05 3.3858363e-05 -389.37528 0 1037400 -389.37528 -389.37528 -2.0521576e-06 -2.5136789e-06 -2.2835369e-06 -1.3592569e-06 -389.37528 0 1037500 -389.37528 -389.37528 -9.4055855e-09 -5.4909014e-09 8.7772728e-09 -3.1503128e-08 -389.37528 0 1037520 -389.37528 -389.37528 1.339529e-10 3.7075393e-09 -2.6673956e-09 -6.3828502e-10 -389.37528 0 Loop time of 0.86007 on 1 procs for 817 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369356681 -389.375280307 -389.375280307 Force two-norm initial, final = 0.79895 5.64075e-12 Force max component initial, final = 0.731333 4.46644e-12 Final line search alpha, max atom move = 1 4.46644e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71418 | 0.71418 | 0.71418 | 0.0 | 83.04 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 5.93 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 2.89 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.06909 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037520 -389.45423 -389.45423 -243.12183 -116.94001 -113.54415 -498.88134 -389.45423 0 1037600 -389.45765 -389.45765 10.473065 -8.2969007 36.944893 2.771202 -389.45765 0 1037700 -389.45773 -389.45773 1.4221466 2.6332011 2.9253584 -1.2921197 -389.45773 0 1037800 -389.45773 -389.45773 0.27469875 0.36255625 0.7581263 -0.2965863 -389.45773 0 1037900 -389.45773 -389.45773 0.090980635 0.071252304 0.10823963 0.093449975 -389.45773 0 1038000 -389.45773 -389.45773 0.0091902869 0.024573268 0.021122354 -0.018124761 -389.45773 0 1038100 -389.45773 -389.45773 0.00034530173 -0.0010303364 -0.0027076021 0.0047738437 -389.45773 0 1038200 -389.45773 -389.45773 7.9556864e-05 0.00041331913 -0.00027758263 0.00010293409 -389.45773 0 1038300 -389.45773 -389.45773 -5.4006804e-07 3.2566049e-06 -6.3413777e-06 1.4645687e-06 -389.45773 0 1038313 -389.45773 -389.45773 -1.8376596e-08 1.3876621e-07 -8.2700466e-08 -1.1119553e-07 -389.45773 0 Loop time of 0.851879 on 1 procs for 793 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454226233 -389.457729909 -389.457729909 Force two-norm initial, final = 0.650914 6.17885e-10 Force max component initial, final = 0.601126 1.7843e-10 Final line search alpha, max atom move = 1 1.7843e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72319 | 0.72319 | 0.72319 | 0.0 | 84.89 Neigh | 0.033427 | 0.033427 | 0.033427 | 0.0 | 3.92 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.81 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.09 Other | | 0.07037 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1038313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038313 -389.52056 -389.52056 -187.35395 -98.797863 -79.464087 -383.79991 -389.52056 0 1038400 -389.52234 -389.52234 0.96222113 -6.7371327 8.3211844 1.3026117 -389.52234 0 1038500 -389.52237 -389.52237 0.40610052 0.34024028 0.53887167 0.33918962 -389.52237 0 1038600 -389.52237 -389.52237 0.24417928 0.35107185 0.22127822 0.16018779 -389.52237 0 1038700 -389.52237 -389.52237 0.0046291113 0.097871492 0.021593113 -0.10557727 -389.52237 0 1038800 -389.52237 -389.52237 1.0205807e-05 1.7032153e-05 1.8626253e-05 -5.0409862e-06 -389.52237 0 1038900 -389.52237 -389.52237 2.9194783e-06 2.9152758e-06 7.032733e-06 -1.1895739e-06 -389.52237 0 1038973 -389.52237 -389.52237 -6.3982373e-09 -1.5312206e-08 2.9807543e-09 -6.8632602e-09 -389.52237 0 Loop time of 0.670968 on 1 procs for 660 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.520555368 -389.522369826 -389.522369826 Force two-norm initial, final = 0.499581 2.8798e-11 Force max component initial, final = 0.462275 1.84359e-11 Final line search alpha, max atom move = 1 1.84359e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56787 | 0.56787 | 0.56787 | 0.0 | 84.63 Neigh | 0.028901 | 0.028901 | 0.028901 | 0.0 | 4.31 Comm | 0.019263 | 0.019263 | 0.019263 | 0.0 | 2.87 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05422 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1038973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038973 -389.56459 -389.56459 -131.12235 -84.312917 -46.303289 -262.75083 -389.56459 0 1039000 -389.56521 -389.56521 0.5269486 3.8162841 -2.147216 -0.08822234 -389.56521 0 1039100 -389.56533 -389.56533 -2.5449773 -3.3842535 -1.5632692 -2.6874092 -389.56533 0 1039200 -389.56533 -389.56533 0.016632201 -0.081964099 0.0076839398 0.12417676 -389.56533 0 1039300 -389.56533 -389.56533 0.0013549862 0.00093585655 0.0027138879 0.00041521409 -389.56533 0 1039400 -389.56533 -389.56533 1.2269688e-07 -9.8514158e-06 4.2517985e-05 -3.2298479e-05 -389.56533 0 1039500 -389.56533 -389.56533 -4.1288873e-09 1.3619328e-08 -4.7188679e-08 2.1182689e-08 -389.56533 0 1039600 -389.56533 -389.56533 2.268549e-08 4.665562e-08 6.1715577e-09 1.5229292e-08 -389.56533 0 1039612 -389.56533 -389.56533 5.1406066e-09 3.9938509e-09 4.7770881e-09 6.6508809e-09 -389.56533 0 Loop time of 0.663545 on 1 procs for 639 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564585764 -389.565327298 -389.565327298 Force two-norm initial, final = 0.344255 1.45621e-11 Force max component initial, final = 0.316386 8.0093e-12 Final line search alpha, max atom move = 1 8.0093e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56994 | 0.56994 | 0.56994 | 0.0 | 85.89 Neigh | 0.018537 | 0.018537 | 0.018537 | 0.0 | 2.79 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 2.79 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.10 Other | | 0.05577 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1039612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039612 -389.58522 -389.58522 -70.606807 -58.067791 -15.375757 -138.37687 -389.58522 0 1039700 -389.58539 -389.58539 -1.4358429 -2.0444131 0.73247831 -2.9955938 -389.58539 0 1039800 -389.58539 -389.58539 -1.3765824 -0.57377814 -1.4360239 -2.1199451 -389.58539 0 1039900 -389.58539 -389.58539 -0.47714565 -0.29544944 -0.35590419 -0.78008332 -389.58539 0 1040000 -389.58539 -389.58539 -0.0030054993 -0.0033270701 -0.005490886 -0.00019854163 -389.58539 0 1040100 -389.58539 -389.58539 -0.0057602369 -0.0067017077 -0.0047537921 -0.0058252109 -389.58539 0 1040200 -389.58539 -389.58539 -0.0026354305 0.0014301771 0.0044857563 -0.013822225 -389.58539 0 1040266 -389.58539 -389.58539 -0.00076910088 -0.00057557573 -0.00061385478 -0.0011178721 -389.58539 0 Loop time of 0.683469 on 1 procs for 654 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 = -389.585223006 -389.585394122 -389.585394122 Force two-norm initial, final = 0.18435 2.17578e-06 Force max component initial, final = 0.166593 1.34588e-06 Final line search alpha, max atom move = 1 1.34588e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58562 | 0.58562 | 0.58562 | 0.0 | 85.68 Neigh | 0.020996 | 0.020996 | 0.020996 | 0.0 | 3.07 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.09 Other | | 0.0572 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1040266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040266 -389.58374 -389.58374 -10.109305 -23.181948 11.210495 -18.356462 -389.58374 0 1040300 -389.58375 -389.58375 -0.32918616 -0.95245989 0.090248583 -0.12534717 -389.58375 0 1040400 -389.58375 -389.58375 -0.14615565 0.008012983 -0.31864732 -0.12783262 -389.58375 0 1040500 -389.58375 -389.58375 -0.20218914 -0.43062489 -0.058438366 -0.11750418 -389.58375 0 1040600 -389.58375 -389.58375 -0.014456689 -0.0039878022 -0.020684104 -0.01869816 -389.58375 0 1040700 -389.58375 -389.58375 -9.4371983e-06 0.00078020174 -0.00057689336 -0.00023161998 -389.58375 0 1040800 -389.58375 -389.58375 2.6254132e-06 2.6579739e-06 2.3129442e-06 2.9053214e-06 -389.58375 0 1040844 -389.58375 -389.58375 -1.084263e-08 2.7595185e-08 -2.3743992e-07 1.7731685e-07 -389.58375 0 Loop time of 0.561809 on 1 procs for 578 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.583742759 -389.583745932 -389.583745932 Force two-norm initial, final = 0.0384334 3.79882e-10 Force max component initial, final = 0.0279062 2.85815e-10 Final line search alpha, max atom move = 1 2.85815e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49679 | 0.49679 | 0.49679 | 0.0 | 88.43 Neigh | 0.0015702 | 0.0015702 | 0.0015702 | 0.0 | 0.28 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 2.73 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04746 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1040844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040844 -389.56344 -389.56344 45.558166 13.851527 31.530128 91.292843 -389.56344 0 1040900 -389.56356 -389.56356 -0.73996703 -2.5800742 -2.5768519 2.937025 -389.56356 0 1041000 -389.56357 -389.56357 0.12455435 0.46153528 -0.36795147 0.28007923 -389.56357 0 1041100 -389.56357 -389.56357 0.02729661 -0.019149891 0.090897446 0.010142275 -389.56357 0 1041200 -389.56357 -389.56357 0.032555156 0.0088467553 0.040965747 0.047852964 -389.56357 0 1041300 -389.56357 -389.56357 -0.0047656115 -0.0059706507 -0.0026043772 -0.0057218066 -389.56357 0 1041378 -389.56357 -389.56357 9.5214302e-06 -9.2602459e-06 1.9126108e-06 3.5911926e-05 -389.56357 0 Loop time of 0.55672 on 1 procs for 534 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.563443791 -389.563566181 -389.563566181 Force two-norm initial, final = 0.122036 4.73697e-08 Force max component initial, final = 0.109896 4.32284e-08 Final line search alpha, max atom move = 1 4.32284e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47958 | 0.47958 | 0.47958 | 0.0 | 86.14 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 2.53 Comm | 0.015693 | 0.015693 | 0.015693 | 0.0 | 2.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.04676 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1041378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041378 -389.52908 -389.52908 92.902918 48.391926 44.201539 186.11529 -389.52908 0 1041400 -389.52942 -389.52942 2.1237297 0.12988652 0.86077735 5.3805253 -389.52942 0 1041500 -389.52949 -389.52949 -3.1526336 1.7703112 -0.44181903 -10.786393 -389.52949 0 1041600 -389.52949 -389.52949 -0.0624059 0.15571635 -0.11182313 -0.23111093 -389.52949 0 1041700 -389.52949 -389.52949 -0.22609017 -0.31748154 -0.14853933 -0.21224963 -389.52949 0 1041800 -389.52949 -389.52949 0.0031287652 -0.0049013023 0.039312457 -0.02502486 -389.52949 0 1041900 -389.52949 -389.52949 0.014638695 0.0083819381 0.017881373 0.017652774 -389.52949 0 1041918 -389.52949 -389.52949 0.00045785229 0.0019407929 0.003862781 -0.0044300171 -389.52949 0 Loop time of 0.540406 on 1 procs for 540 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.529077806 -389.529491606 -389.529491606 Force two-norm initial, final = 0.244 8.18058e-06 Force max component initial, final = 0.224055 5.33272e-06 Final line search alpha, max atom move = 1 5.33272e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45212 | 0.45212 | 0.45212 | 0.0 | 83.66 Neigh | 0.029268 | 0.029268 | 0.029268 | 0.0 | 5.42 Comm | 0.015483 | 0.015483 | 0.015483 | 0.0 | 2.87 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.04295 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1041918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041918 -389.48617 -389.48617 129.327 76.803748 49.009152 262.16811 -389.48617 0 1042000 -389.48693 -389.48693 -0.79333114 -3.2912733 0.53207408 0.37920579 -389.48693 0 1042100 -389.48694 -389.48694 0.42959678 0.081426427 0.80805718 0.39930672 -389.48694 0 1042200 -389.48694 -389.48694 0.37011463 0.46405227 0.1174093 0.52888232 -389.48694 0 1042300 -389.48694 -389.48694 0.35692769 0.28188021 0.26214345 0.5267594 -389.48694 0 1042400 -389.48694 -389.48694 0.079367265 0.101531 0.01718712 0.11938368 -389.48694 0 1042500 -389.48694 -389.48694 0.13843243 0.22919262 0.12606135 0.060043312 -389.48694 0 1042600 -389.48694 -389.48694 0.033852863 0.023984288 0.029379113 0.048195189 -389.48694 0 1042700 -389.48694 -389.48694 9.0019156e-05 -0.0032473571 -0.00025143347 0.003768848 -389.48694 0 1042747 -389.48694 -389.48694 -8.575248e-05 -7.5235998e-05 -0.00010658337 -7.5438069e-05 -389.48694 0 Loop time of 0.860775 on 1 procs for 829 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486171805 -389.486936812 -389.486936812 Force two-norm initial, final = 0.341677 1.86905e-07 Force max component initial, final = 0.315653 1.28365e-07 Final line search alpha, max atom move = 1 1.28365e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73556 | 0.73556 | 0.73556 | 0.0 | 85.45 Neigh | 0.027698 | 0.027698 | 0.027698 | 0.0 | 3.22 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 2.76 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07282 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1042747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042747 -389.44032 -389.44032 153.90666 97.207581 48.362616 316.14979 -389.44032 0 1042800 -389.44131 -389.44131 2.2891927 -4.391435 -0.44214278 11.701156 -389.44131 0 1042900 -389.44139 -389.44139 -0.20112652 0.048056671 -0.35370313 -0.2977331 -389.44139 0 1043000 -389.44139 -389.44139 -0.28085328 -0.30193761 -0.11625174 -0.42437049 -389.44139 0 1043100 -389.44139 -389.44139 0.45199079 0.95674343 0.30109339 0.098135542 -389.44139 0 1043200 -389.44139 -389.44139 0.17226508 0.15864034 0.17690026 0.18125464 -389.44139 0 1043300 -389.44139 -389.44139 -0.084596379 -0.085362838 -0.076380328 -0.092045972 -389.44139 0 1043400 -389.44139 -389.44139 0.034697911 -0.012659037 0.023076949 0.09367582 -389.44139 0 1043412 -389.44139 -389.44139 0.0070320056 0.011417271 0.023144274 -0.013465528 -389.44139 0 Loop time of 0.730601 on 1 procs for 665 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 = -389.440321529 -389.441389894 -389.441389894 Force two-norm initial, final = 0.410254 4.59694e-05 Force max component initial, final = 0.38072 2.78822e-05 Final line search alpha, max atom move = 1 2.78822e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61359 | 0.61359 | 0.61359 | 0.0 | 83.98 Neigh | 0.034662 | 0.034662 | 0.034662 | 0.0 | 4.74 Comm | 0.020883 | 0.020883 | 0.020883 | 0.0 | 2.86 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.10 Other | | 0.06063 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1043412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043412 -389.39656 -389.39656 166.91381 108.38596 44.971626 347.38385 -389.39656 0 1043500 -389.39778 -389.39778 2.827601 7.5706337 -6.7314371 7.6436064 -389.39778 0 1043600 -389.3978 -389.3978 1.5782516 1.8363122 1.9003602 0.99808248 -389.3978 0 1043700 -389.3978 -389.3978 -0.7748009 -0.88970923 0.55751319 -1.9922067 -389.3978 0 1043800 -389.3978 -389.3978 0.17434261 0.50740734 -0.089585994 0.1052065 -389.3978 0 1043900 -389.3978 -389.3978 0.00035543974 0.00012603511 -0.00011031277 0.0010505969 -389.3978 0 1044000 -389.3978 -389.3978 -1.0268999e-06 6.0430907e-06 -5.9897345e-05 5.0773555e-05 -389.3978 0 1044100 -389.3978 -389.3978 -6.5303202e-08 1.5624359e-07 -5.6241737e-07 2.1026418e-07 -389.3978 0 1044200 -389.3978 -389.3978 -4.7714609e-08 -4.2842247e-08 -5.3336902e-08 -4.6964679e-08 -389.3978 0 1044300 -389.3978 -389.3978 -7.8804351e-08 -7.4101153e-08 -7.8634781e-08 -8.367712e-08 -389.3978 0 1044304 -389.3978 -389.3978 -9.5921517e-10 7.7430325e-10 -6.5622478e-09 2.910299e-09 -389.3978 0 Loop time of 0.898524 on 1 procs for 892 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396564873 -389.397804605 -389.397804605 Force two-norm initial, final = 0.448787 1.92192e-11 Force max component initial, final = 0.418433 7.90806e-12 Final line search alpha, max atom move = 1 7.90806e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76523 | 0.76523 | 0.76523 | 0.0 | 85.17 Neigh | 0.033023 | 0.033023 | 0.033023 | 0.0 | 3.68 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.77 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.07444 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1044304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044304 -389.35889 -389.35889 167.2796 107.66861 39.960364 354.20981 -389.35889 0 1044400 -389.36011 -389.36011 -3.1016091 -3.6805646 -1.3096868 -4.3145759 -389.36011 0 1044500 -389.36011 -389.36011 0.22837089 -0.59563797 0.54002018 0.74073046 -389.36011 0 1044600 -389.36011 -389.36011 0.59402222 0.37667271 0.79652535 0.60886861 -389.36011 0 1044700 -389.36011 -389.36011 0.00041580022 0.00084131032 -0.00048261927 0.00088870961 -389.36011 0 1044800 -389.36011 -389.36011 6.6770942e-05 2.1350931e-05 0.00020008836 -2.112646e-05 -389.36011 0 1044884 -389.36011 -389.36011 1.698364e-06 2.6416292e-06 2.0303559e-08 2.4331593e-06 -389.36011 0 Loop time of 0.582567 on 1 procs for 580 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.358889073 -389.360107857 -389.360107857 Force two-norm initial, final = 0.454552 5.09385e-09 Force max component initial, final = 0.42677 3.18347e-09 Final line search alpha, max atom move = 1 3.18347e-09 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49607 | 0.49607 | 0.49607 | 0.0 | 85.15 Neigh | 0.021296 | 0.021296 | 0.021296 | 0.0 | 3.66 Comm | 0.016288 | 0.016288 | 0.016288 | 0.0 | 2.80 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.09 Other | | 0.04828 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1044884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044884 -389.32986 -389.32986 153.83326 91.988623 34.046453 335.46472 -389.32986 0 1044900 -389.33055 -389.33055 -13.350955 -26.766818 -7.4367616 -5.8492858 -389.33055 0 1045000 -389.33086 -389.33086 0.73968395 -1.6346865 2.6425986 1.2111397 -389.33086 0 1045100 -389.33086 -389.33086 0.43039998 0.48868259 0.43122321 0.37129414 -389.33086 0 1045200 -389.33086 -389.33086 0.077302744 -0.011852035 -0.011888658 0.25564893 -389.33086 0 1045300 -389.33086 -389.33086 0.53800279 0.54314013 0.60863416 0.46223408 -389.33086 0 1045400 -389.33086 -389.33086 0.0058813568 0.0053385102 0.0029147483 0.0093908118 -389.33086 0 1045500 -389.33086 -389.33086 -6.9458612e-05 -7.8644348e-05 -7.1874151e-05 -5.7857337e-05 -389.33086 0 1045600 -389.33086 -389.33086 -9.9612726e-06 -1.2424128e-05 -3.87052e-06 -1.3589169e-05 -389.33086 0 1045700 -389.33086 -389.33086 -1.4627491e-08 -7.1639277e-08 8.5562606e-08 -5.7805803e-08 -389.33086 0 1045743 -389.33086 -389.33086 -5.385048e-10 7.0509015e-09 -6.2161909e-09 -2.450225e-09 -389.33086 0 Loop time of 0.887248 on 1 procs for 859 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329856092 -389.330857343 -389.330857343 Force two-norm initial, final = 0.425515 1.25824e-11 Force max component initial, final = 0.404299 8.49949e-12 Final line search alpha, max atom move = 1 8.49949e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76871 | 0.76871 | 0.76871 | 0.0 | 86.64 Neigh | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.20 Comm | 0.024348 | 0.024348 | 0.024348 | 0.0 | 2.74 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.10 Other | | 0.07359 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1045743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045743 -389.31058 -389.31058 130.01907 64.051827 29.487826 296.51757 -389.31058 0 1045800 -389.31121 -389.31121 -13.987441 -11.713619 -15.514929 -14.733774 -389.31121 0 1045900 -389.31126 -389.31126 -0.3996747 -1.4692192 0.55755651 -0.28736146 -389.31126 0 1046000 -389.31126 -389.31126 -0.071697573 0.37185587 -0.17334289 -0.4136057 -389.31126 0 1046100 -389.31126 -389.31126 -0.027174636 -0.084571601 0.022670968 -0.019623274 -389.31126 0 1046200 -389.31126 -389.31126 0.0018812645 -0.0010038236 0.0086360976 -0.0019884805 -389.31126 0 1046300 -389.31126 -389.31126 -0.00056469495 -0.00057471281 -0.00047466062 -0.00064471142 -389.31126 0 1046400 -389.31126 -389.31126 3.1218538e-07 4.0120284e-06 -7.1396334e-06 4.0641611e-06 -389.31126 0 1046500 -389.31126 -389.31126 5.0777868e-08 7.8726211e-08 1.0770628e-07 -3.4098887e-08 -389.31126 0 1046565 -389.31126 -389.31126 2.0784725e-08 1.1708014e-08 6.7111388e-08 -1.6465229e-08 -389.31126 0 Loop time of 0.802987 on 1 procs for 822 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 = -389.310581658 -389.311263234 -389.311263234 Force two-norm initial, final = 0.370024 8.47999e-11 Force max component initial, final = 0.357455 8.0935e-11 Final line search alpha, max atom move = 1 8.0935e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6843 | 0.6843 | 0.6843 | 0.0 | 85.22 Neigh | 0.030691 | 0.030691 | 0.030691 | 0.0 | 3.82 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.10 Other | | 0.06473 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1046565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046565 -389.30119 -389.30119 100.5778 29.602451 28.053098 244.07786 -389.30119 0 1046600 -389.30152 -389.30152 -14.422629 17.023028 -22.245132 -38.045783 -389.30152 0 1046700 -389.30157 -389.30157 -0.38236872 -1.6227699 2.428555 -1.9528912 -389.30157 0 1046800 -389.30157 -389.30157 -0.00085663151 -0.014556441 -0.16291548 0.17490202 -389.30157 0 1046900 -389.30157 -389.30157 0.040706673 0.02343449 0.078489736 0.020195792 -389.30157 0 1047000 -389.30157 -389.30157 0.00013817573 0.00013323879 -0.00059348489 0.00087477328 -389.30157 0 1047100 -389.30157 -389.30157 0.00052345651 0.00056889158 0.00044502892 0.00055644903 -389.30157 0 1047200 -389.30157 -389.30157 5.4290847e-07 4.7692142e-07 3.3384379e-07 8.1796021e-07 -389.30157 0 Loop time of 0.653281 on 1 procs for 635 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 = -389.301188283 -389.301568725 -389.301568725 Force two-norm initial, final = 0.299746 2.33778e-09 Force max component initial, final = 0.294305 9.86158e-10 Final line search alpha, max atom move = 1 9.86158e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55738 | 0.55738 | 0.55738 | 0.0 | 85.32 Neigh | 0.021134 | 0.021134 | 0.021134 | 0.0 | 3.24 Comm | 0.018444 | 0.018444 | 0.018444 | 0.0 | 2.82 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.10 Other | | 0.05553 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1047200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047200 -389.30119 -389.30119 67.966123 -7.8259103 28.454454 183.26983 -389.30119 0 1047300 -389.30135 -389.30135 1.7479199 -1.3215185 7.3631282 -0.79785001 -389.30135 0 1047400 -389.30136 -389.30136 1.1070571 1.0379064 -0.2855773 2.5688421 -389.30136 0 1047500 -389.30136 -389.30136 1.1960905 0.48350412 2.7727337 0.33203378 -389.30136 0 1047600 -389.30137 -389.30137 0.40400685 1.3393783 0.86361113 -0.99096891 -389.30137 0 1047700 -389.30137 -389.30137 0.807442 0.73324445 0.83806574 0.8510158 -389.30137 0 1047800 -389.30137 -389.30137 0.72351146 0.58956396 0.89249875 0.68847166 -389.30137 0 1047900 -389.30137 -389.30137 0.094682538 0.29876692 -0.028020836 0.013301532 -389.30137 0 1048000 -389.30137 -389.30137 -0.0020452464 -0.014253997 0.0016762461 0.0064420117 -389.30137 0 1048100 -389.30137 -389.30137 -0.0028091434 -0.0033538724 0.0089672476 -0.014040805 -389.30137 0 1048200 -389.30137 -389.30137 0.00025901837 0.00054046767 -0.000496478 0.00073306543 -389.30137 0 1048300 -389.30137 -389.30137 2.8486617e-06 2.0618257e-05 -1.794448e-05 5.8722081e-06 -389.30137 0 1048400 -389.30137 -389.30137 2.0381204e-08 2.6596057e-08 1.9950062e-08 1.4597493e-08 -389.30137 0 1048491 -389.30137 -389.30137 -2.9391078e-09 -3.8127205e-09 -2.0613865e-09 -2.9432163e-09 -389.30137 0 Loop time of 1.27031 on 1 procs for 1291 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301185311 -389.301368659 -389.301368659 Force two-norm initial, final = 0.225197 9.91778e-12 Force max component initial, final = 0.221022 4.59894e-12 Final line search alpha, max atom move = 1 4.59894e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1026 | 1.1026 | 1.1026 | 0.0 | 86.80 Neigh | 0.022994 | 0.022994 | 0.022994 | 0.0 | 1.81 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 2.74 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.10 Other | | 0.1085 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1048491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048491 -389.30966 -389.30966 35.236645 -43.550814 29.487796 119.77295 -389.30966 0 1048500 -389.30975 -389.30975 -3.3159302 -9.8349241 -12.804129 12.691263 -389.30975 0 1048600 -389.30979 -389.30979 2.2896169 2.7218464 1.9277988 2.2192056 -389.30979 0 1048700 -389.30979 -389.30979 0.073866679 -0.041195616 0.13390701 0.12888865 -389.30979 0 1048800 -389.30979 -389.30979 0.12844504 0.085600041 0.26488631 0.034848783 -389.30979 0 1048900 -389.30979 -389.30979 0.0018657932 0.0035542376 -0.00020808595 0.0022512278 -389.30979 0 1048962 -389.30979 -389.30979 0.012899812 -0.0024482854 0.027750621 0.013397102 -389.30979 0 Loop time of 0.478209 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309664767 -389.309785341 -389.309785341 Force two-norm initial, final = 0.161462 3.82736e-05 Force max component initial, final = 0.144462 3.3472e-05 Final line search alpha, max atom move = 1 3.3472e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4086 | 0.4086 | 0.4086 | 0.0 | 85.44 Neigh | 0.015997 | 0.015997 | 0.015997 | 0.0 | 3.35 Comm | 0.013374 | 0.013374 | 0.013374 | 0.0 | 2.80 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.09 Other | | 0.0397 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1048962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048962 -389.32529 -389.32529 6.1082228 -72.044219 31.09226 59.276627 -389.32529 0 1049000 -389.32545 -389.32545 0.291658 0.34567733 0.26890472 0.26039193 -389.32545 0 1049100 -389.32545 -389.32545 -0.48408657 -0.5831404 -0.8354471 -0.033672207 -389.32545 0 1049200 -389.32545 -389.32545 -0.35907981 0.16850399 -0.68233027 -0.56341314 -389.32545 0 1049300 -389.32545 -389.32545 -0.22252283 -0.047366049 -0.15675458 -0.46344787 -389.32545 0 1049400 -389.32545 -389.32545 -0.02548122 -0.026190641 -0.029947444 -0.020305575 -389.32545 0 1049500 -389.32545 -389.32545 -9.3915947e-06 -3.8041934e-05 1.8044422e-05 -8.1772727e-06 -389.32545 0 1049600 -389.32545 -389.32545 -6.5286087e-07 -1.0337265e-05 -5.2924328e-06 1.3671115e-05 -389.32545 0 1049700 -389.32545 -389.32545 -3.1834775e-10 -1.7221016e-09 5.2819727e-11 7.1423863e-10 -389.32545 0 1049773 -389.32545 -389.32545 2.2063044e-09 2.5702101e-09 1.4013828e-09 2.6473203e-09 -389.32545 0 Loop time of 0.770142 on 1 procs for 811 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325288395 -389.325448262 -389.325448262 Force two-norm initial, final = 0.127339 5.51084e-12 Force max component initial, final = 0.0868989 3.19291e-12 Final line search alpha, max atom move = 1 3.19291e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67591 | 0.67591 | 0.67591 | 0.0 | 87.76 Neigh | 0.0074887 | 0.0074887 | 0.0074887 | 0.0 | 0.97 Comm | 0.020685 | 0.020685 | 0.020685 | 0.0 | 2.69 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.09 Other | | 0.06518 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1049773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049773 -389.34614 -389.34614 -17.695139 -91.133604 32.152077 5.8961112 -389.34614 0 1049800 -389.34637 -389.34637 -0.26712421 -1.2744673 -0.634449 1.1075437 -389.34637 0 1049900 -389.34637 -389.34637 -0.0052186495 -0.010998989 -0.0045503626 -0.00010659702 -389.34637 0 1049998 -389.34637 -389.34637 0.0013661261 0.0017096161 0.0014002206 0.00098854148 -389.34637 0 Loop time of 0.223009 on 1 procs for 225 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346135652 -389.346369142 -389.346369142 Force two-norm initial, final = 0.128852 3.42002e-06 Force max component initial, final = 0.109924 2.06233e-06 Final line search alpha, max atom move = 1 2.06233e-06 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19023 | 0.19023 | 0.19023 | 0.0 | 85.30 Neigh | 0.0074191 | 0.0074191 | 0.0074191 | 0.0 | 3.33 Comm | 0.0062995 | 0.0062995 | 0.0062995 | 0.0 | 2.82 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.10 Other | | 0.01881 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1049998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049998 -389.36956 -389.36956 -35.156682 -100.42286 32.156008 -37.203191 -389.36956 0 1050000 -389.36958 -389.36958 -16.405553 5.0253957 -38.815224 -15.42683 -389.36958 0 1050100 -389.36984 -389.36984 -1.140314 -3.5084437 1.094951 -1.0074493 -389.36984 0 1050200 -389.36984 -389.36984 -0.09025785 -0.12888539 -0.055811548 -0.086076614 -389.36984 0 1050300 -389.36984 -389.36984 -0.092738947 -0.12853206 -0.048941745 -0.10074303 -389.36984 0 1050400 -389.36984 -389.36984 -0.0023479644 -0.002312203 -0.0020994294 -0.0026322608 -389.36984 0 1050500 -389.36984 -389.36984 -4.4418008e-05 -4.5944557e-05 -4.3875561e-05 -4.3433907e-05 -389.36984 0 1050600 -389.36984 -389.36984 -2.6780705e-06 -1.8195931e-06 -2.8219449e-06 -3.3926734e-06 -389.36984 0 1050688 -389.36984 -389.36984 -5.054811e-09 -3.8272166e-08 1.2663237e-08 1.0444496e-08 -389.36984 0 Loop time of 0.65702 on 1 procs for 690 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369563124 -389.369840598 -389.369840598 Force two-norm initial, final = 0.146226 5.16233e-11 Force max component initial, final = 0.121123 4.61648e-11 Final line search alpha, max atom move = 1 4.61648e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57787 | 0.57787 | 0.57787 | 0.0 | 87.95 Neigh | 0.0039222 | 0.0039222 | 0.0039222 | 0.0 | 0.60 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 2.70 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.10 Other | | 0.05666 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 10 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 : 1050688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050688 -389.39221 -389.39221 -43.703092 -97.863836 31.418138 -64.663577 -389.39221 0 1050700 -389.39244 -389.39244 1.0343528 1.5805843 0.59320426 0.92926978 -389.39244 0 1050800 -389.39246 -389.39246 0.52834508 0.73125451 -0.59289605 1.4466768 -389.39246 0 1050900 -389.39246 -389.39246 0.10137394 0.078109396 0.081656806 0.14435563 -389.39246 0 1051000 -389.39246 -389.39246 0.17073924 0.26646469 0.1449794 0.10077364 -389.39246 0 1051100 -389.39246 -389.39246 -3.605234e-05 -0.00093436097 0.00097919992 -0.00015299597 -389.39246 0 1051200 -389.39246 -389.39246 2.8057206e-06 -1.2635681e-06 -5.0368258e-06 1.4717556e-05 -389.39246 0 1051216 -389.39246 -389.39246 1.7368679e-05 -5.3036518e-05 1.3944569e-05 9.1197987e-05 -389.39246 0 Loop time of 0.537207 on 1 procs for 528 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392211138 -389.392464011 -389.392464011 Force two-norm initial, final = 0.155199 1.41576e-07 Force max component initial, final = 0.118028 1.09987e-07 Final line search alpha, max atom move = 1 1.09987e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46941 | 0.46941 | 0.46941 | 0.0 | 87.38 Neigh | 0.0066736 | 0.0066736 | 0.0066736 | 0.0 | 1.24 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 2.73 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.10 Other | | 0.04579 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1051216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051216 -389.41022 -389.41022 -41.08497 -82.813515 32.483978 -72.925372 -389.41022 0 1051300 -389.41038 -389.41038 0.073613849 1.1355925 -0.74918845 -0.16556251 -389.41038 0 1051400 -389.41038 -389.41038 -0.051203075 -0.044711561 -0.051481355 -0.05741631 -389.41038 0 1051457 -389.41038 -389.41038 0.0007310026 0.0016514288 0.00087477494 -0.00033319591 -389.41038 0 Loop time of 0.246284 on 1 procs for 241 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410217542 -389.410379783 -389.410379783 Force two-norm initial, final = 0.143972 4.02111e-06 Force max component initial, final = 0.0998689 1.99158e-06 Final line search alpha, max atom move = 1 1.99158e-06 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2148 | 0.2148 | 0.2148 | 0.0 | 87.22 Neigh | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 1.25 Comm | 0.0067918 | 0.0067918 | 0.0067918 | 0.0 | 2.76 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.10 Other | | 0.02135 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1051457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051457 -389.41954 -389.41954 -27.175491 -58.334487 38.0545 -61.246485 -389.41954 0 1051500 -389.41959 -389.41959 -2.5503527 5.9932023 -6.1111045 -7.533156 -389.41959 0 1051600 -389.41959 -389.41959 -0.20443736 -0.050650722 -0.47195023 -0.090711115 -389.41959 0 1051700 -389.41959 -389.41959 -0.27440874 -0.28105727 -0.27743103 -0.26473792 -389.41959 0 1051800 -389.41959 -389.41959 -0.01689371 -0.027492682 0.030996003 -0.054184452 -389.41959 0 1051900 -389.41959 -389.41959 -0.00013193344 0.0006322247 -0.00043747836 -0.00059054666 -389.41959 0 1052000 -389.41959 -389.41959 7.9312735e-05 0.00015873801 -0.00084898277 0.00092818296 -389.41959 0 1052100 -389.41959 -389.41959 -1.4882526e-06 -1.2027516e-06 2.1011559e-06 -5.363162e-06 -389.41959 0 1052200 -389.41959 -389.41959 4.3016971e-07 5.28685e-07 3.547429e-07 4.0708121e-07 -389.41959 0 1052300 -389.41959 -389.41959 -1.1183248e-08 -1.8605723e-08 -1.4625928e-08 -3.1809283e-10 -389.41959 0 1052356 -389.41959 -389.41959 -8.0692777e-09 -1.6751119e-08 -7.588087e-09 1.3137273e-10 -389.41959 0 Loop time of 0.864921 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419539032 -389.419593724 -389.419593724 Force two-norm initial, final = 0.113352 2.32837e-11 Force max component initial, final = 0.0738548 2.01999e-11 Final line search alpha, max atom move = 1 2.01999e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75179 | 0.75179 | 0.75179 | 0.0 | 86.92 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 1.51 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 2.79 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.10 Other | | 0.0749 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1052356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052356 -389.41644 -389.41644 -4.1465892 -30.624286 48.501939 -30.317421 -389.41644 0 1052400 -389.41645 -389.41645 1.1752546 1.2745432 0.13520328 2.1160172 -389.41645 0 1052500 -389.41645 -389.41645 0.059176408 0.26200678 -0.05522618 -0.029251376 -389.41645 0 1052600 -389.41645 -389.41645 0.49553036 0.51755399 0.64653194 0.32250515 -389.41645 0 1052700 -389.41645 -389.41645 0.026637296 -0.030026101 0.034138584 0.075799405 -389.41645 0 1052800 -389.41645 -389.41645 -3.6453283e-06 0.00013625196 -6.9986316e-05 -7.7201631e-05 -389.41645 0 1052900 -389.41645 -389.41645 -5.7076416e-05 -6.6939702e-05 -5.0779378e-05 -5.3510167e-05 -389.41645 0 1053000 -389.41645 -389.41645 2.0362076e-07 1.6340622e-07 2.3832079e-07 2.0913529e-07 -389.41645 0 1053100 -389.41645 -389.41645 -7.5708966e-10 1.1402277e-09 -3.002922e-09 -4.0857463e-10 -389.41645 0 1053115 -389.41645 -389.41645 1.9946257e-10 1.6973771e-09 4.0764587e-09 -5.175448e-09 -389.41645 0 Loop time of 0.707389 on 1 procs for 759 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416439019 -389.416452024 -389.416452024 Force two-norm initial, final = 0.0789228 9.32724e-12 Force max component initial, final = 0.0584838 6.2408e-12 Final line search alpha, max atom move = 1 6.2408e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62377 | 0.62377 | 0.62377 | 0.0 | 88.18 Neigh | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 0.22 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 2.68 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.09 Other | | 0.06228 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1053115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053115 -389.39805 -389.39805 25.130683 -6.9903933 63.712554 18.669888 -389.39805 0 1053200 -389.39819 -389.39819 0.18828577 0.20899953 0.1605357 0.19532208 -389.39819 0 1053300 -389.39819 -389.39819 -0.0017024398 0.0013388264 -0.00019438417 -0.0062517616 -389.39819 0 1053400 -389.39819 -389.39819 -8.2656529e-05 0.00067714858 -0.00043129445 -0.00049382372 -389.39819 0 1053500 -389.39819 -389.39819 -3.8006262e-07 -5.265394e-07 -1.8647255e-07 -4.271759e-07 -389.39819 0 1053521 -389.39819 -389.39819 2.2635172e-06 -3.8999753e-07 -2.2430979e-06 9.4236469e-06 -389.39819 0 Loop time of 0.404622 on 1 procs for 406 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39805142 -389.398190746 -389.398190746 Force two-norm initial, final = 0.0907514 1.2959e-08 Force max component initial, final = 0.0768243 1.13634e-08 Final line search alpha, max atom move = 1 1.13634e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35552 | 0.35552 | 0.35552 | 0.0 | 87.87 Neigh | 0.002562 | 0.002562 | 0.002562 | 0.0 | 0.63 Comm | 0.011056 | 0.011056 | 0.011056 | 0.0 | 2.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.10 Other | | 0.03497 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1053521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053521 -389.36293 -389.36293 58.649113 8.7692624 82.759952 84.418126 -389.36293 0 1053600 -389.36348 -389.36348 3.8355814 9.0406755 4.1313607 -1.6652918 -389.36348 0 1053700 -389.36348 -389.36348 0.096975197 -0.099974345 -0.39926368 0.79016361 -389.36348 0 1053800 -389.36348 -389.36348 0.15218916 0.21201911 0.10583117 0.13871721 -389.36348 0 1053900 -389.36348 -389.36348 0.083780649 0.083964292 0.094080165 0.073297489 -389.36348 0 1054000 -389.36348 -389.36348 0.00023928305 0.00031787395 0.00018356353 0.00021641168 -389.36348 0 1054100 -389.36348 -389.36348 7.0723033e-06 4.8423829e-06 9.1385896e-07 1.5460668e-05 -389.36348 0 1054200 -389.36348 -389.36348 5.4217955e-09 2.2875941e-08 -9.0144908e-09 2.4039365e-09 -389.36348 0 1054300 -389.36348 -389.36348 1.2333363e-09 1.8920067e-09 -4.726812e-09 6.5348143e-09 -389.36348 0 1054327 -389.36348 -389.36348 -1.107845e-09 -3.8227531e-11 -9.0031402e-10 -2.3849935e-09 -389.36348 0 Loop time of 0.828157 on 1 procs for 806 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 = -389.362933572 -389.36348204 -389.36348204 Force two-norm initial, final = 0.162815 3.20271e-12 Force max component initial, final = 0.101796 2.87603e-12 Final line search alpha, max atom move = 1 2.87603e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71075 | 0.71075 | 0.71075 | 0.0 | 85.82 Neigh | 0.019892 | 0.019892 | 0.019892 | 0.0 | 2.40 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.10 Other | | 0.07284 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1054327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054327 -389.31162 -389.31162 100.35152 27.996722 104.39287 168.66498 -389.31162 0 1054400 -389.31299 -389.31299 -0.70481399 -5.4791359 0.061126876 3.3035671 -389.31299 0 1054500 -389.313 -389.313 -0.24496488 -0.33467694 -0.3513774 -0.048840303 -389.313 0 1054600 -389.313 -389.313 0.025529621 -0.012625286 0.010800516 0.078413633 -389.313 0 1054700 -389.313 -389.313 0.0074919143 0.048269849 0.078676067 -0.10447017 -389.313 0 1054800 -389.313 -389.313 0.0013759554 0.0014357839 0.0012600742 0.0014320081 -389.313 0 1054900 -389.313 -389.313 1.2203855e-06 6.1823606e-06 -3.7432936e-06 1.2220894e-06 -389.313 0 1055000 -389.313 -389.313 2.8008493e-08 -1.4730638e-07 1.9374342e-07 3.7588437e-08 -389.313 0 1055100 -389.313 -389.313 -3.9096675e-09 -5.6425188e-08 -4.4917694e-09 4.9187955e-08 -389.313 0 1055196 -389.313 -389.313 -4.446758e-09 -3.7497364e-09 -3.835584e-09 -5.7549537e-09 -389.313 0 Loop time of 0.842418 on 1 procs for 869 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311616118 -389.312997787 -389.312997787 Force two-norm initial, final = 0.268261 1.41554e-11 Force max component initial, final = 0.203408 6.94048e-12 Final line search alpha, max atom move = 1 6.94048e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73007 | 0.73007 | 0.73007 | 0.0 | 86.66 Neigh | 0.016382 | 0.016382 | 0.016382 | 0.0 | 1.94 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 2.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.07059 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1055196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055196 -389.24712 -389.24712 153.1957 64.481601 126.60232 268.50317 -389.24712 0 1055200 -389.24833 -389.24833 -96.221217 -405.85943 -296.36182 413.5576 -389.24833 0 1055300 -389.2499 -389.2499 5.5022754 4.1927984 6.3014694 6.0125584 -389.2499 0 1055400 -389.24991 -389.24991 0.37054641 1.0509883 -0.1169308 0.17758174 -389.24991 0 1055500 -389.24991 -389.24991 -0.29887207 -0.58626587 -0.58802284 0.27767251 -389.24991 0 1055600 -389.24991 -389.24991 0.12268472 0.15037236 0.14168797 0.075993828 -389.24991 0 1055700 -389.24991 -389.24991 0.00017310252 0.0029430836 -0.0033551145 0.00093133847 -389.24991 0 1055800 -389.24991 -389.24991 0.0001372411 8.6900848e-05 0.00017272983 0.00015209262 -389.24991 0 1055864 -389.24991 -389.24991 1.5477706e-06 1.3803015e-06 1.042785e-06 2.2202253e-06 -389.24991 0 Loop time of 0.66863 on 1 procs for 668 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247123165 -389.249910668 -389.249910668 Force two-norm initial, final = 0.398242 4.53944e-09 Force max component initial, final = 0.323879 2.67811e-09 Final line search alpha, max atom move = 1 2.67811e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56283 | 0.56283 | 0.56283 | 0.0 | 84.18 Neigh | 0.029816 | 0.029816 | 0.029816 | 0.0 | 4.46 Comm | 0.01889 | 0.01889 | 0.01889 | 0.0 | 2.83 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.09 Other | | 0.05636 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 72 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 : 1055864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055864 -389.17538 -389.17538 212.875 116.84842 146.40413 375.37246 -389.17538 0 1055900 -389.17979 -389.17979 1.3579566 -0.51864423 3.0903037 1.5022102 -389.17979 0 1056000 -389.18019 -389.18019 -1.031385 4.9565181 -3.4584087 -4.5922642 -389.18019 0 1056100 -389.1802 -389.1802 0.64399045 0.51008601 1.0787374 0.34314792 -389.1802 0 1056200 -389.1802 -389.1802 0.64212811 0.98689839 0.29599825 0.64348769 -389.1802 0 1056300 -389.1802 -389.1802 0.46907932 0.34529402 0.30229005 0.75965389 -389.1802 0 1056400 -389.1802 -389.1802 0.18743401 0.37288172 0.0046484851 0.18477183 -389.1802 0 1056500 -389.1802 -389.1802 0.05350427 0.15170451 0.066515742 -0.057707446 -389.1802 0 1056600 -389.1802 -389.1802 -0.00031028284 0.0029408186 -0.0044408011 0.00056913401 -389.1802 0 1056700 -389.1802 -389.1802 6.6277628e-06 -6.4685199e-05 5.266712e-05 3.1901367e-05 -389.1802 0 1056800 -389.1802 -389.1802 2.5426622e-07 2.1610253e-07 3.7287842e-07 1.7381772e-07 -389.1802 0 1056835 -389.1802 -389.1802 8.8812096e-08 1.0602375e-07 5.6176129e-08 1.0423641e-07 -389.1802 0 Loop time of 0.971352 on 1 procs for 971 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175378484 -389.180196269 -389.180196269 Force two-norm initial, final = 0.541522 1.96181e-10 Force max component initial, final = 0.452939 1.28016e-10 Final line search alpha, max atom move = 1 1.28016e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83085 | 0.83085 | 0.83085 | 0.0 | 85.54 Neigh | 0.030456 | 0.030456 | 0.030456 | 0.0 | 3.14 Comm | 0.02794 | 0.02794 | 0.02794 | 0.0 | 2.88 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.08095 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 73 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 : 1056835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056835 -389.10492 -389.10492 272.75006 180.31729 160.14753 477.78535 -389.10492 0 1056900 -389.11197 -389.11197 0.6286243 7.7255549 -40.773794 34.934112 -389.11197 0 1057000 -389.11221 -389.11221 0.21778291 -0.37735777 0.53326584 0.49744067 -389.11221 0 1057100 -389.11221 -389.11221 1.0143621 1.0069437 0.60304064 1.4331019 -389.11221 0 1057200 -389.11221 -389.11221 2.5919074 3.4158932 2.558827 1.8010019 -389.11221 0 1057300 -389.11221 -389.11221 -0.62911926 -0.37828444 -0.14006613 -1.3690072 -389.11221 0 1057400 -389.11221 -389.11221 -0.089587903 0.071128115 -0.41330654 0.073414717 -389.11221 0 1057500 -389.11221 -389.11221 0.098781281 0.066753101 0.26926495 -0.039674211 -389.11221 0 1057600 -389.11221 -389.11221 -0.0037994629 0.017772107 -0.0046712718 -0.024499224 -389.11221 0 1057700 -389.11221 -389.11221 0.00023364226 0.00018119617 0.00030925489 0.00021047572 -389.11221 0 1057800 -389.11221 -389.11221 3.6793631e-06 3.4880459e-06 3.680066e-06 3.8699773e-06 -389.11221 0 1057900 -389.11221 -389.11221 3.9974828e-07 5.2638856e-07 3.820821e-07 2.9077417e-07 -389.11221 0 1057926 -389.11221 -389.11221 -8.6680629e-08 -9.0463062e-08 -3.3318481e-08 -1.3626034e-07 -389.11221 0 Loop time of 1.13554 on 1 procs for 1091 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 = -389.104915175 -389.11220797 -389.11220797 Force two-norm initial, final = 0.682891 2.05201e-10 Force max component initial, final = 0.576794 1.64496e-10 Final line search alpha, max atom move = 1 1.64496e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95672 | 0.95672 | 0.95672 | 0.0 | 84.25 Neigh | 0.047725 | 0.047725 | 0.047725 | 0.0 | 4.20 Comm | 0.032782 | 0.032782 | 0.032782 | 0.0 | 2.89 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.10 Other | | 0.09699 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 107 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 : 1057926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057926 -389.04551 -389.04551 324.26872 247.50652 164.12901 561.17062 -389.04551 0 1058000 -389.05491 -389.05491 4.4752258 6.3923387 8.3330514 -1.2997125 -389.05491 0 1058100 -389.0551 -389.0551 -1.4718622 -0.74667273 -2.4384455 -1.2304685 -389.0551 0 1058200 -389.0551 -389.0551 -1.7299471 -2.6393823 -0.91717861 -1.6332805 -389.0551 0 1058300 -389.05511 -389.05511 2.3846219 2.3981409 2.5817826 2.1739421 -389.05511 0 1058400 -389.05512 -389.05512 1.3751796 1.2068277 1.9803561 0.93835493 -389.05512 0 1058500 -389.05512 -389.05512 0.38091067 -0.17066538 0.34517482 0.96822258 -389.05512 0 1058600 -389.05512 -389.05512 0.39982646 -0.056691884 0.33910093 0.91707032 -389.05512 0 1058700 -389.05512 -389.05512 -0.03215135 -0.59100451 0.061876422 0.43267403 -389.05512 0 1058800 -389.05512 -389.05512 0.00016473987 0.0008000078 0.0018092261 -0.0021150143 -389.05512 0 1058900 -389.05512 -389.05512 -5.1965773e-06 5.0112213e-05 -3.3748839e-05 -3.1953106e-05 -389.05512 0 1059000 -389.05512 -389.05512 -1.4254943e-07 -1.8837169e-07 1.135142e-07 -3.5279079e-07 -389.05512 0 1059083 -389.05512 -389.05512 -3.1856161e-09 -3.2730802e-09 -6.3091488e-09 2.5380724e-11 -389.05512 0 Loop time of 1.19514 on 1 procs for 1157 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045507204 -389.055119644 -389.055119644 Force two-norm initial, final = 0.80275 1.32907e-11 Force max component initial, final = 0.677907 7.62748e-12 Final line search alpha, max atom move = 1 7.62748e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 83.95 Neigh | 0.057995 | 0.057995 | 0.057995 | 0.0 | 4.85 Comm | 0.034601 | 0.034601 | 0.034601 | 0.0 | 2.90 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.09 Other | | 0.09788 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 119 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059083 -389.00539 -389.00539 356.96871 306.37117 155.79927 608.73567 -389.00539 0 1059100 -389.01355 -389.01355 -134.05844 -60.25438 -260.01793 -81.903001 -389.01355 0 1059200 -389.01595 -389.01595 -14.193888 -16.331658 -8.1599972 -18.09001 -389.01595 0 1059300 -389.0161 -389.0161 3.0401187 10.641852 -2.3269901 0.80549395 -389.0161 0 1059400 -389.01612 -389.01612 0.87125599 2.6228314 -0.1916666 0.18260318 -389.01612 0 1059500 -389.01612 -389.01612 0.29238023 0.51873405 0.0014910648 0.35691557 -389.01612 0 1059600 -389.01612 -389.01612 0.00038900332 -0.0038957847 0.080092271 -0.075029476 -389.01612 0 1059700 -389.01612 -389.01612 -0.00010354868 0.0021380601 -0.00068737475 -0.0017613314 -389.01612 0 1059800 -389.01612 -389.01612 -5.3433666e-08 2.740956e-06 -3.5102072e-06 6.0895021e-07 -389.01612 0 1059900 -389.01612 -389.01612 -2.4377624e-07 -3.6971048e-07 -4.5766858e-07 9.605035e-08 -389.01612 0 1059981 -389.01612 -389.01612 2.1760427e-09 1.6394697e-09 2.0454476e-09 2.8432107e-09 -389.01612 0 Loop time of 0.96252 on 1 procs for 898 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005386328 -389.016120156 -389.016120156 Force two-norm initial, final = 0.877371 5.34537e-12 Force max component initial, final = 0.735972 3.43752e-12 Final line search alpha, max atom move = 1 3.43752e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77961 | 0.77961 | 0.77961 | 0.0 | 81.00 Neigh | 0.075927 | 0.075927 | 0.075927 | 0.0 | 7.89 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 3.09 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.07614 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 160 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059981 -389.02243 -389.02243 -118.39712 -36.838724 -110.49067 -207.86197 -389.02243 0 1060000 -389.02316 -389.02316 -5.2928367 7.4260911 -14.679481 -8.6251206 -389.02316 0 1060100 -389.02333 -389.02333 -6.1758785 -0.95576042 -10.006729 -7.5651457 -389.02333 0 1060200 -389.02333 -389.02333 0.17575623 0.15884027 0.18953937 0.17888907 -389.02333 0 1060300 -389.02333 -389.02333 -0.001641728 -0.017722056 0.0339723 -0.021175428 -389.02333 0 1060400 -389.02333 -389.02333 -1.4288207e-07 -1.6815948e-07 1.1394996e-06 -1.3999864e-06 -389.02333 0 1060413 -389.02333 -389.02333 -1.3658455e-05 -1.285174e-05 -9.9958974e-06 -1.8127729e-05 -389.02333 0 Loop time of 0.461957 on 1 procs for 432 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022425249 -389.023329184 -389.023329184 Force two-norm initial, final = 0.294123 3.03512e-08 Force max component initial, final = 0.251539 2.19371e-08 Final line search alpha, max atom move = 1 2.19371e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38201 | 0.38201 | 0.38201 | 0.0 | 82.69 Neigh | 0.028593 | 0.028593 | 0.028593 | 0.0 | 6.19 Comm | 0.013428 | 0.013428 | 0.013428 | 0.0 | 2.91 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.09 Other | | 0.03739 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1060413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060413 -388.99004 -388.99004 350.00194 331.60072 125.73012 592.67499 -388.99004 0 1060500 -388.99934 -388.99934 18.369716 -3.8558537 36.039531 22.925471 -388.99934 0 1060600 -388.99955 -388.99955 4.3952575 -1.2670744 11.816393 2.636454 -388.99955 0 1060700 -388.99961 -388.99961 6.4756158 18.275197 6.003712 -4.852061 -388.99961 0 1060800 -388.99964 -388.99964 1.7740698 2.0779245 2.6333015 0.61098348 -388.99964 0 1060900 -388.99965 -388.99965 -0.43907207 -0.17655497 -0.46586741 -0.67479384 -388.99965 0 1061000 -388.99965 -388.99965 -1.5022546 -1.3090447 -1.3550658 -1.8426534 -388.99965 0 1061100 -388.99965 -388.99965 -0.43429939 -0.25567932 -0.53857454 -0.50864432 -388.99965 0 1061200 -388.99965 -388.99965 -0.036485733 -0.019558252 -0.048051068 -0.041847879 -388.99965 0 1061300 -388.99965 -388.99965 -0.0055496994 -0.0046466979 -0.007302972 -0.0046994282 -388.99965 0 1061400 -388.99965 -388.99965 -1.6698348e-05 -1.5857171e-05 -1.8414134e-05 -1.5823738e-05 -388.99965 0 1061500 -388.99965 -388.99965 -1.3761295e-07 -1.0664616e-07 -1.8745017e-07 -1.1874252e-07 -388.99965 0 1061600 -388.99965 -388.99965 2.2052872e-09 -3.476649e-09 1.0987428e-08 -8.9491719e-10 -388.99965 0 1061688 -388.99965 -388.99965 -4.3589154e-09 -6.3562524e-09 -2.2400115e-09 -4.4804822e-09 -388.99965 0 Loop time of 1.35893 on 1 procs for 1275 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990043257 -388.999650281 -388.999650281 Force two-norm initial, final = 0.862444 9.91229e-12 Force max component initial, final = 0.717002 7.69532e-12 Final line search alpha, max atom move = 1 7.69532e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0841 | 1.0841 | 1.0841 | 0.0 | 79.78 Neigh | 0.12643 | 0.12643 | 0.12643 | 0.0 | 9.30 Comm | 0.040871 | 0.040871 | 0.040871 | 0.0 | 3.01 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.09 Other | | 0.1061 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 278 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061688 -388.98601 -388.98601 330.18685 340.09657 100.63965 549.82433 -388.98601 0 1061700 -388.99112 -388.99112 4.4819274 14.417303 -4.897562 3.9260408 -388.99112 0 1061800 -388.99347 -388.99347 -26.213011 -36.384325 -22.580413 -19.674295 -388.99347 0 1061900 -388.99349 -388.99349 0.04893776 -0.30234639 0.24144206 0.20771761 -388.99349 0 1062000 -388.99349 -388.99349 0.18394805 0.48272463 -0.33464087 0.40376038 -388.99349 0 1062100 -388.99349 -388.99349 0.60067655 0.61855129 0.78034656 0.40313178 -388.99349 0 1062200 -388.99349 -388.99349 0.023347 0.063744913 -0.047676929 0.053973016 -388.99349 0 1062300 -388.99349 -388.99349 0.043733212 0.13752449 0.097349048 -0.1036739 -388.99349 0 1062400 -388.99349 -388.99349 0.0062232474 0.003067342 0.015451924 0.00015047584 -388.99349 0 1062500 -388.99349 -388.99349 0.018486461 0.015487791 0.022145849 0.017825741 -388.99349 0 1062600 -388.99349 -388.99349 3.7728948e-05 4.819392e-05 2.9069481e-05 3.5923442e-05 -388.99349 0 1062700 -388.99349 -388.99349 6.5550413e-08 1.8495084e-07 2.0032025e-07 -1.8861984e-07 -388.99349 0 1062756 -388.99349 -388.99349 -2.6470712e-08 3.4717527e-09 1.8866968e-07 -2.7155357e-07 -388.99349 0 Loop time of 1.06662 on 1 procs for 1068 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 = -388.98600661 -388.993488033 -388.993488033 Force two-norm initial, final = 0.813123 5.28762e-10 Force max component initial, final = 0.665754 3.28811e-10 Final line search alpha, max atom move = 1 3.28811e-10 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91081 | 0.91081 | 0.91081 | 0.0 | 85.39 Neigh | 0.034066 | 0.034066 | 0.034066 | 0.0 | 3.19 Comm | 0.030401 | 0.030401 | 0.030401 | 0.0 | 2.85 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.11 Other | | 0.08996 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 73 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 : 1062756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062756 -388.99439 -388.99439 285.65772 316.55823 73.082574 467.33235 -388.99439 0 1062800 -388.99883 -388.99883 -9.4651653 -13.499829 -1.7959863 -13.099681 -388.99883 0 1062900 -388.99918 -388.99918 -10.96386 -7.5209571 -9.854583 -15.516041 -388.99918 0 1063000 -388.9992 -388.9992 -2.7712336 -1.9959561 -3.9594709 -2.3582737 -388.9992 0 1063100 -388.9992 -388.9992 -0.32420246 -0.11353967 -1.1538163 0.29474855 -388.9992 0 1063200 -388.9992 -388.9992 -0.009511946 0.24943054 -0.042426863 -0.23553952 -388.9992 0 1063300 -388.9992 -388.9992 -0.0023796132 -0.0029165712 -0.0017347032 -0.0024875654 -388.9992 0 1063400 -388.9992 -388.9992 -1.339819e-05 -0.00027413117 8.0622081e-05 0.00015331452 -388.9992 0 1063433 -388.9992 -388.9992 -1.1538818e-05 -1.1087418e-05 -1.4730738e-05 -8.798299e-06 -388.9992 0 Loop time of 0.721947 on 1 procs for 677 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994390729 -388.999197236 -388.999197236 Force two-norm initial, final = 0.704824 2.73161e-08 Force max component initial, final = 0.566313 1.78655e-08 Final line search alpha, max atom move = 1 1.78655e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60166 | 0.60166 | 0.60166 | 0.0 | 83.34 Neigh | 0.03869 | 0.03869 | 0.03869 | 0.0 | 5.36 Comm | 0.020969 | 0.020969 | 0.020969 | 0.0 | 2.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.09 Other | | 0.05985 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 81 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 : 1063433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063433 -389.00778 -389.00778 224.3156 266.06548 46.460456 360.42085 -389.00778 0 1063500 -389.01024 -389.01024 2.4050109 -2.0345734 4.464976 4.7846302 -389.01024 0 1063600 -389.01034 -389.01034 0.37890752 0.1886618 0.86237871 0.085682035 -389.01034 0 1063700 -389.01034 -389.01034 0.77407504 0.12807165 1.1565531 1.0376004 -389.01034 0 1063800 -389.01034 -389.01034 0.13112688 -0.090745307 -0.0033515532 0.48747751 -389.01034 0 1063900 -389.01034 -389.01034 0.41234988 0.79595293 0.19887691 0.2422198 -389.01034 0 1064000 -389.01034 -389.01034 0.07444505 -0.086382701 0.16581355 0.1439043 -389.01034 0 1064100 -389.01034 -389.01034 0.049990902 0.044538261 0.042555613 0.062878832 -389.01034 0 1064182 -389.01034 -389.01034 -0.0020355697 -0.0035082334 0.0013697313 -0.003968207 -389.01034 0 Loop time of 0.751644 on 1 procs for 749 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007779412 -389.010344262 -389.010344262 Force two-norm initial, final = 0.556362 8.79763e-06 Force max component initial, final = 0.437028 4.8117e-06 Final line search alpha, max atom move = 1 4.8117e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64473 | 0.64473 | 0.64473 | 0.0 | 85.78 Neigh | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.87 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 2.77 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06371 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1064182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064182 -389.02044 -389.02044 154.57025 197.38107 22.150269 244.1794 -389.02044 0 1064200 -389.02129 -389.02129 17.608545 69.216205 -25.006756 8.6161869 -389.02129 0 1064300 -389.02153 -389.02153 -0.27611301 -0.020053272 0.022006696 -0.83029246 -389.02153 0 1064400 -389.02153 -389.02153 -0.46156324 -0.62946462 -0.77557437 0.02034927 -389.02153 0 1064500 -389.02153 -389.02153 -0.13199178 -0.043510932 -0.033391007 -0.31907341 -389.02153 0 1064600 -389.02153 -389.02153 0.13386648 0.11163959 0.13813367 0.15182618 -389.02153 0 1064628 -389.02153 -389.02153 0.0019763522 -0.0035074895 -0.0043590196 0.013795566 -389.02153 0 Loop time of 0.473213 on 1 procs for 446 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 = -389.020442698 -389.021530925 -389.021530925 Force two-norm initial, final = 0.388115 3.20511e-05 Force max component initial, final = 0.29621 1.67354e-05 Final line search alpha, max atom move = 1 1.67354e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3927 | 0.3927 | 0.3927 | 0.0 | 82.99 Neigh | 0.027318 | 0.027318 | 0.027318 | 0.0 | 5.77 Comm | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.92 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.10 Other | | 0.03884 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 1064628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064628 -389.02876 -389.02876 82.664157 119.27989 0.4138015 128.29878 -389.02876 0 1064700 -389.02904 -389.02904 10.522618 12.785204 7.6940663 11.088584 -389.02904 0 1064800 -389.02905 -389.02905 -1.0823908 -1.0653853 -1.0855973 -1.0961898 -389.02905 0 1064900 -389.02905 -389.02905 -0.0021981081 -0.0020450767 -0.002377183 -0.0021720647 -389.02905 0 1065000 -389.02905 -389.02905 -3.4011625e-05 -3.5963319e-05 -3.4702954e-05 -3.1368602e-05 -389.02905 0 1065100 -389.02905 -389.02905 6.2396015e-09 6.4661527e-09 1.3583394e-08 -1.3307416e-09 -389.02905 0 1065192 -389.02905 -389.02905 1.4859751e-10 -3.8490207e-09 1.8450766e-09 2.4497367e-09 -389.02905 0 Loop time of 0.56541 on 1 procs for 564 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028759618 -389.029047983 -389.029047983 Force two-norm initial, final = 0.215561 7.94837e-12 Force max component initial, final = 0.155681 4.67072e-12 Final line search alpha, max atom move = 1 4.67072e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48545 | 0.48545 | 0.48545 | 0.0 | 85.86 Neigh | 0.015224 | 0.015224 | 0.015224 | 0.0 | 2.69 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.77 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.04843 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 1065192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065192 -389.03085 -389.03085 12.274705 38.863058 -19.168706 17.129762 -389.03085 0 1065200 -389.03086 -389.03086 -5.0793815 -7.0448096 -4.9744434 -3.2188914 -389.03086 0 1065300 -389.03086 -389.03086 0.013250748 -0.35981917 0.29366812 0.1059033 -389.03086 0 1065400 -389.03086 -389.03086 -0.12496217 -0.16044788 -0.048360926 -0.1660777 -389.03086 0 1065500 -389.03086 -389.03086 -0.045533666 -0.028170207 -0.11376649 0.0053357035 -389.03086 0 1065600 -389.03086 -389.03086 -0.00037657628 -0.00077087825 -7.8536934e-06 -0.00035099691 -389.03086 0 1065700 -389.03086 -389.03086 -6.3063453e-07 7.486076e-07 -1.8226852e-06 -8.1782596e-07 -389.03086 0 1065800 -389.03086 -389.03086 -2.0878308e-07 -1.694926e-07 -2.3289029e-07 -2.2396635e-07 -389.03086 0 1065900 -389.03086 -389.03086 2.9760755e-09 1.4723719e-09 -5.5209087e-09 1.2976763e-08 -389.03086 0 1065901 -389.03086 -389.03086 -1.1674247e-08 -1.2110963e-08 -1.7097254e-08 -5.8145248e-09 -389.03086 0 Loop time of 0.695699 on 1 procs for 709 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030854023 -389.030860223 -389.030860223 Force two-norm initial, final = 0.056722 2.64801e-11 Force max component initial, final = 0.0471644 2.07507e-11 Final line search alpha, max atom move = 1 2.07507e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61344 | 0.61344 | 0.61344 | 0.0 | 88.18 Neigh | 0.0029271 | 0.0029271 | 0.0029271 | 0.0 | 0.42 Comm | 0.018549 | 0.018549 | 0.018549 | 0.0 | 2.67 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.09 Other | | 0.05998 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19409 ave 19409 max 19409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19409 Ave neighs/atom = 167.319 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 : 1065901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065901 -389.02638 -389.02638 -56.526156 -41.391426 -38.062965 -90.124076 -389.02638 0 1066000 -389.02653 -389.02653 0.5264421 0.48498919 0.99871354 0.095623554 -389.02653 0 1066100 -389.02653 -389.02653 0.24910494 0.24674356 0.46206995 0.038501315 -389.02653 0 1066200 -389.02653 -389.02653 0.28501719 0.35282823 -0.027525395 0.52974874 -389.02653 0 1066296 -389.02653 -389.02653 -0.0048780939 -0.0085861474 -0.0052503983 -0.0007977359 -389.02653 0 Loop time of 0.421312 on 1 procs for 395 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.026382319 -389.026528355 -389.026528355 Force two-norm initial, final = 0.131463 4.39657e-05 Force max component initial, final = 0.109377 1.04194e-05 Final line search alpha, max atom move = 1 1.04194e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35933 | 0.35933 | 0.35933 | 0.0 | 85.29 Neigh | 0.013065 | 0.013065 | 0.013065 | 0.0 | 3.10 Comm | 0.011633 | 0.011633 | 0.011633 | 0.0 | 2.76 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.10 Other | | 0.03679 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 1066296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066296 -389.01645 -389.01645 -124.50846 -120.3736 -57.478179 -195.67361 -389.01645 0 1066300 -389.01667 -389.01667 -181.67718 -112.15466 -390.93119 -41.945681 -389.01667 0 1066400 -389.01715 -389.01715 -5.5321901 -2.1282278 -6.6095892 -7.8587532 -389.01715 0 1066500 -389.01716 -389.01716 -1.8828694 -2.058682 0.14323867 -3.7331649 -389.01716 0 1066600 -389.01717 -389.01717 -1.8331326 0.064653956 -1.7643009 -3.7997509 -389.01717 0 1066700 -389.01717 -389.01717 -3.8390706 -3.9039063 -3.8641139 -3.7491917 -389.01717 0 1066800 -389.01717 -389.01717 0.001605723 0.0080640826 -0.017316599 0.014069686 -389.01717 0 1066900 -389.01717 -389.01717 2.5451387e-06 5.2661156e-06 8.1678725e-06 -5.7985718e-06 -389.01717 0 1066919 -389.01717 -389.01717 -8.7020223e-06 1.7794106e-05 3.0582342e-06 -4.6958408e-05 -389.01717 0 Loop time of 0.631887 on 1 procs for 623 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016450388 -389.017170907 -389.017170907 Force two-norm initial, final = 0.292766 6.43262e-08 Force max component initial, final = 0.237451 5.69836e-08 Final line search alpha, max atom move = 1 5.69836e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52677 | 0.52677 | 0.52677 | 0.0 | 83.36 Neigh | 0.036948 | 0.036948 | 0.036948 | 0.0 | 5.85 Comm | 0.01817 | 0.01817 | 0.01817 | 0.0 | 2.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.04932 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 80 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 : 1066919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066919 -389.00371 -389.00371 -191.406 -194.72085 -77.846017 -301.65113 -389.00371 0 1067000 -389.00552 -389.00552 1.3153785 5.0359219 -13.31539 12.225603 -389.00552 0 1067100 -389.00556 -389.00556 0.40705251 0.35181332 0.54356395 0.32578027 -389.00556 0 1067200 -389.00556 -389.00556 0.19818977 0.26926539 0.2164165 0.10888742 -389.00556 0 1067300 -389.00556 -389.00556 -0.27831198 -0.081075337 -0.37819644 -0.37566417 -389.00556 0 1067400 -389.00556 -389.00556 0.00096824983 0.0037440804 0.0033917675 -0.0042310984 -389.00556 0 1067500 -389.00556 -389.00556 0.00019130271 -6.944735e-06 0.00048759761 9.3255259e-05 -389.00556 0 1067544 -389.00556 -389.00556 3.5919313e-06 4.7615002e-06 -1.1281031e-05 1.7295325e-05 -389.00556 0 Loop time of 0.614099 on 1 procs for 625 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003713017 -389.00555955 -389.00555955 Force two-norm initial, final = 0.454164 7.94463e-08 Force max component initial, final = 0.365971 2.09827e-08 Final line search alpha, max atom move = 1 2.09827e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52813 | 0.52813 | 0.52813 | 0.0 | 86.00 Neigh | 0.017176 | 0.017176 | 0.017176 | 0.0 | 2.80 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 2.78 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.10 Other | | 0.05097 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 1067544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067544 -388.99264 -388.99264 -256.98057 -260.67336 -99.832003 -410.43634 -388.99264 0 1067600 -388.99613 -388.99613 5.2288638 -50.129488 98.398357 -32.582278 -388.99613 0 1067700 -388.99637 -388.99637 -4.3676462 -0.89976304 -5.4549392 -6.7482363 -388.99637 0 1067800 -388.99638 -388.99638 -0.72054295 -1.621942 -0.40745068 -0.13223618 -388.99638 0 1067900 -388.99638 -388.99638 -0.57571842 0.071073547 -0.82325918 -0.97496964 -388.99638 0 1068000 -388.99638 -388.99638 -0.27569217 -0.55763169 -0.3107174 0.041272572 -388.99638 0 1068100 -388.99638 -388.99638 -0.21762411 -0.22230918 -0.11642584 -0.31413732 -388.99638 0 1068200 -388.99638 -388.99638 -0.06425753 -0.061918834 -0.065560203 -0.065293554 -388.99638 0 1068300 -388.99638 -388.99638 0.00015084145 -0.07396809 0.0069297216 0.067490893 -388.99638 0 1068400 -388.99638 -388.99638 0.00016100781 -0.00057753176 0.0014831716 -0.0004226164 -388.99638 0 1068500 -388.99638 -388.99638 1.2247369e-08 -1.9560345e-07 4.2472491e-07 -1.9237936e-07 -388.99638 0 1068529 -388.99638 -388.99638 -3.3782782e-06 -3.2605556e-06 -4.5548378e-06 -2.3194413e-06 -388.99638 0 Loop time of 0.993904 on 1 procs for 985 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992643287 -388.996378292 -388.996378292 Force two-norm initial, final = 0.613891 7.46431e-09 Force max component initial, final = 0.497761 5.52021e-09 Final line search alpha, max atom move = 1 5.52021e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84735 | 0.84735 | 0.84735 | 0.0 | 85.25 Neigh | 0.033707 | 0.033707 | 0.033707 | 0.0 | 3.39 Comm | 0.028385 | 0.028385 | 0.028385 | 0.0 | 2.86 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.09 Other | | 0.08334 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 78 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 : 1068529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068529 -388.98979 -388.98979 -320.48685 -314.57117 -124.32039 -522.569 -388.98979 0 1068600 -388.99617 -388.99617 -16.388471 39.704993 -12.272402 -76.598003 -388.99617 0 1068700 -388.99634 -388.99634 -1.522241 -3.6375918 -3.2409684 2.3118371 -388.99634 0 1068800 -388.99636 -388.99636 -2.1677537 -1.4042296 -4.7583965 -0.340635 -388.99636 0 1068900 -388.99637 -388.99637 0.47330834 3.5266517 -1.3470312 -0.75969552 -388.99637 0 1069000 -388.99637 -388.99637 0.5122376 1.4739455 0.4848763 -0.42210902 -388.99637 0 1069100 -388.99637 -388.99637 1.4718267 2.1643018 0.49129056 1.7598877 -388.99637 0 1069200 -388.99637 -388.99637 0.48474568 0.43491693 -0.098291806 1.1176119 -388.99637 0 1069300 -388.99637 -388.99637 0.013930378 0.24331802 -0.22161578 0.020088894 -388.99637 0 1069397 -388.99637 -388.99637 5.2069852e-05 0.00054106081 -0.00079958526 0.00041473401 -388.99637 0 Loop time of 0.910927 on 1 procs for 868 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989791436 -388.99637248 -388.99637248 Force two-norm initial, final = 0.770446 2.71769e-06 Force max component initial, final = 0.633395 9.68286e-07 Final line search alpha, max atom move = 1 9.68286e-07 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75054 | 0.75054 | 0.75054 | 0.0 | 82.39 Neigh | 0.059077 | 0.059077 | 0.059077 | 0.0 | 6.49 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 2.89 Output | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.10 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.0732 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069397 -389.00354 -389.00354 -376.00469 -349.03053 -149.57196 -629.41158 -389.00354 0 1069400 -389.00405 -389.00405 413.3143 416.48208 217.28795 606.17288 -389.00405 0 1069500 -389.01353 -389.01353 -0.1146926 2.1413176 -1.3817673 -1.1036281 -389.01353 0 1069600 -389.01357 -389.01357 -0.18496989 -1.0605607 0.12625494 0.37939615 -389.01357 0 1069700 -389.01357 -389.01357 0.92882095 2.3709467 0.97336388 -0.55784774 -389.01357 0 1069800 -389.01357 -389.01357 -1.0545006 -1.3273987 -1.1211857 -0.71491733 -389.01357 0 1069900 -389.01357 -389.01357 -0.21443386 -0.26282915 -0.38193209 0.0014596714 -389.01357 0 1070000 -389.01357 -389.01357 -0.10378555 -0.16474001 -0.027114433 -0.1195022 -389.01357 0 1070100 -389.01357 -389.01357 -0.096489889 -0.38193266 -0.40178598 0.49424897 -389.01357 0 1070200 -389.01357 -389.01357 -0.0066873125 -0.0080320822 -0.016653093 0.0046232377 -389.01357 0 1070300 -389.01357 -389.01357 0.00077659908 0.00063404995 0.00046440636 0.0012313409 -389.01357 0 1070400 -389.01357 -389.01357 -3.611291e-06 1.8524717e-05 9.7891965e-06 -3.9147787e-05 -389.01357 0 1070500 -389.01357 -389.01357 -2.8995642e-07 -2.1869304e-07 -9.9745382e-08 -5.5143084e-07 -389.01357 0 1070540 -389.01357 -389.01357 2.006737e-09 1.2631859e-09 1.4351908e-09 3.3218344e-09 -389.01357 0 Loop time of 1.14712 on 1 procs for 1143 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003543117 -389.013569557 -389.013569557 Force two-norm initial, final = 0.91074 1.28914e-11 Force max component initial, final = 0.762308 4.0233e-12 Final line search alpha, max atom move = 1 4.0233e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97501 | 0.97501 | 0.97501 | 0.0 | 85.00 Neigh | 0.043557 | 0.043557 | 0.043557 | 0.0 | 3.80 Comm | 0.032192 | 0.032192 | 0.032192 | 0.0 | 2.81 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.09 Other | | 0.09506 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 94 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 : 1070540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070540 -389.04169 -389.04169 -411.52929 -353.27621 -170.27828 -711.03337 -389.04169 0 1070600 -389.05367 -389.05367 -111.36414 28.880328 -105.11112 -257.86163 -389.05367 0 1070700 -389.05429 -389.05429 6.8923849 7.0036743 6.9293678 6.7441126 -389.05429 0 1070800 -389.05433 -389.05433 0.077046149 0.14267462 0.035797184 0.052666644 -389.05433 0 1070900 -389.05433 -389.05433 0.00069306908 -0.0074943533 -0.0040150978 0.013588658 -389.05433 0 1071000 -389.05433 -389.05433 -2.8183338e-06 -6.1844635e-06 -1.04392e-06 -1.2266178e-06 -389.05433 0 1071089 -389.05433 -389.05433 -3.7216356e-07 1.8071707e-06 -2.5043601e-06 -4.1930131e-07 -389.05433 0 Loop time of 0.591927 on 1 procs for 549 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 = -389.041685243 -389.054329524 -389.054329524 Force two-norm initial, final = 1.00736 3.83838e-09 Force max component initial, final = 0.86033 3.02666e-09 Final line search alpha, max atom move = 1 3.02666e-09 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46001 | 0.46001 | 0.46001 | 0.0 | 77.71 Neigh | 0.068187 | 0.068187 | 0.068187 | 0.0 | 11.52 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 3.20 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.09 Other | | 0.04416 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 157 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 : 1071089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071089 -389.10647 -389.10647 -416.17931 -321.88539 -180.22528 -746.42727 -389.10647 0 1071100 -389.11483 -389.11483 -214.4232 -415.75308 -240.22464 12.708123 -389.11483 0 1071200 -389.11925 -389.11925 4.1816426 -3.0461756 12.080682 3.510421 -389.11925 0 1071300 -389.11937 -389.11937 0.44255575 1.0351338 0.81296308 -0.52042967 -389.11937 0 1071400 -389.11937 -389.11937 0.059653616 0.30991589 -0.023350479 -0.10760456 -389.11937 0 1071500 -389.11937 -389.11937 0.097720395 0.035715508 0.11689841 0.14054727 -389.11937 0 1071548 -389.11937 -389.11937 0.0024219885 -0.0065521382 0.0094675561 0.0043505477 -389.11937 0 Loop time of 0.487526 on 1 procs for 459 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 = -389.10647227 -389.119368058 -389.119368058 Force two-norm initial, final = 1.03429 1.53322e-05 Force max component initial, final = 0.90219 1.14309e-05 Final line search alpha, max atom move = 1 1.14309e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3905 | 0.3905 | 0.3905 | 0.0 | 80.10 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 9.32 Comm | 0.014726 | 0.014726 | 0.014726 | 0.0 | 3.02 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.09 Other | | 0.03634 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 105 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 : 1071548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071548 -389.19163 -389.19163 -388.941 -264.08808 -175.73061 -727.00429 -389.19163 0 1071600 -389.20107 -389.20107 21.423403 40.350198 32.902342 -8.9823323 -389.20107 0 1071700 -389.20244 -389.20244 8.1900858 10.654243 6.0356711 7.880343 -389.20244 0 1071800 -389.2025 -389.2025 -0.59929258 -2.7573222 -0.003873698 0.96331815 -389.2025 0 1071900 -389.2025 -389.2025 -0.014698999 0.04088998 -0.0052558871 -0.07973109 -389.2025 0 1072000 -389.2025 -389.2025 0.004904371 0.016628147 -0.047100144 0.04518511 -389.2025 0 1072100 -389.2025 -389.2025 8.2478766e-06 0.00014345985 -0.00020661314 8.7896928e-05 -389.2025 0 1072200 -389.2025 -389.2025 -3.9620957e-07 -3.0188946e-07 -7.5776633e-07 -1.2897292e-07 -389.2025 0 1072300 -389.2025 -389.2025 4.7709128e-07 4.6489575e-07 3.6467886e-07 6.0169924e-07 -389.2025 0 1072347 -389.2025 -389.2025 -2.5541127e-08 -3.0447357e-08 -2.5201668e-08 -2.0974356e-08 -389.2025 0 Loop time of 0.850446 on 1 procs for 799 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191633904 -389.20250205 -389.20250205 Force two-norm initial, final = 0.986271 6.1719e-11 Force max component initial, final = 0.877816 3.67263e-11 Final line search alpha, max atom move = 1 3.67263e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70172 | 0.70172 | 0.70172 | 0.0 | 82.51 Neigh | 0.055089 | 0.055089 | 0.055089 | 0.0 | 6.48 Comm | 0.024574 | 0.024574 | 0.024574 | 0.0 | 2.89 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.09 Other | | 0.06811 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072347 -389.28542 -389.28542 -339.77231 -198.9219 -158.12419 -662.27084 -389.28542 0 1072400 -389.29281 -389.29281 0.10000778 -8.7747205 5.8345444 3.2401994 -389.29281 0 1072500 -389.29331 -389.29331 -2.253652 -13.301423 7.4989402 -0.95847333 -389.29331 0 1072600 -389.29333 -389.29333 0.52330362 1.2401604 -0.8423467 1.1720972 -389.29333 0 1072700 -389.29333 -389.29333 6.0003067 4.0177701 7.8887941 6.0943558 -389.29333 0 1072800 -389.29333 -389.29333 -0.02300272 -0.017438281 -0.029171528 -0.022398351 -389.29333 0 1072900 -389.29333 -389.29333 -0.0024874558 -0.0031327686 -0.0023458866 -0.0019837124 -389.29333 0 1072937 -389.29333 -389.29333 0.00014251189 0.00015823523 0.0001079746 0.00016132584 -389.29333 0 Loop time of 0.640504 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 = -389.285424937 -389.293329262 -389.293329262 Force two-norm initial, final = 0.882142 3.02821e-07 Force max component initial, final = 0.798962 1.94663e-07 Final line search alpha, max atom move = 1 1.94663e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52186 | 0.52186 | 0.52186 | 0.0 | 81.48 Neigh | 0.048913 | 0.048913 | 0.048913 | 0.0 | 7.64 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 2.96 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.09 Other | | 0.05009 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 109 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 : 1072937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072937 -389.37579 -389.37579 -281.63106 -143.65792 -131.71924 -569.51601 -389.37579 0 1073000 -389.38073 -389.38073 49.925608 52.561767 88.668809 8.5462496 -389.38073 0 1073100 -389.38091 -389.38091 -22.771288 -28.161717 -17.420121 -22.732027 -389.38091 0 1073200 -389.38091 -389.38091 0.46132883 0.51830095 0.35851264 0.50717289 -389.38091 0 1073300 -389.38091 -389.38091 0.0077435954 0.013010565 -0.02143381 0.03165403 -389.38091 0 1073400 -389.38091 -389.38091 -0.00076807072 -0.0019477499 0.0020288828 -0.002385345 -389.38091 0 1073500 -389.38091 -389.38091 -1.3825271e-05 -1.4165701e-05 -1.6073199e-05 -1.1236915e-05 -389.38091 0 1073600 -389.38091 -389.38091 -2.1961523e-09 1.0230513e-06 -1.960378e-07 -8.3360192e-07 -389.38091 0 1073700 -389.38091 -389.38091 1.5788744e-10 6.2295276e-09 1.6139878e-09 -7.3698531e-09 -389.38091 0 1073729 -389.38091 -389.38091 3.0563381e-11 -2.0393986e-09 2.5515233e-09 -4.204345e-10 -389.38091 0 Loop time of 0.808448 on 1 procs for 792 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375794274 -389.380911709 -389.380911709 Force two-norm initial, final = 0.747779 6.13801e-12 Force max component initial, final = 0.686597 3.07447e-12 Final line search alpha, max atom move = 1 3.07447e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67401 | 0.67401 | 0.67401 | 0.0 | 83.37 Neigh | 0.045615 | 0.045615 | 0.045615 | 0.0 | 5.64 Comm | 0.023877 | 0.023877 | 0.023877 | 0.0 | 2.95 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.09 Other | | 0.06407 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 104 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 : 1073729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073729 -389.45326 -389.45326 -224.32327 -108.09864 -101.02296 -463.84819 -389.45326 0 1073800 -389.45614 -389.45614 3.8053167 1.2763833 -1.5107764 11.650343 -389.45614 0 1073900 -389.45623 -389.45623 -5.6195528 -6.7349502 -2.3830338 -7.7406744 -389.45623 0 1074000 -389.45623 -389.45623 -0.6190924 -0.45217658 -0.87732994 -0.52777067 -389.45623 0 1074100 -389.45623 -389.45623 0.02660382 -0.10851889 -0.20779578 0.39612613 -389.45623 0 1074200 -389.45623 -389.45623 -2.0389106e-05 -0.0019352215 0.015324624 -0.01345057 -389.45623 0 1074244 -389.45623 -389.45623 7.5401872e-05 -0.0022093755 0.0057555272 -0.003319946 -389.45623 0 Loop time of 0.563969 on 1 procs for 515 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 = -389.453263534 -389.456228914 -389.456228914 Force two-norm initial, final = 0.603269 8.85753e-06 Force max component initial, final = 0.558923 6.93249e-06 Final line search alpha, max atom move = 1 6.93249e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44921 | 0.44921 | 0.44921 | 0.0 | 79.65 Neigh | 0.053514 | 0.053514 | 0.053514 | 0.0 | 9.49 Comm | 0.017114 | 0.017114 | 0.017114 | 0.0 | 3.03 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.04353 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074244 -389.51164 -389.51164 -169.52419 -89.19372 -69.28888 -350.08998 -389.51164 0 1074300 -389.51301 -389.51301 -1.5816551 -2.0605886 -2.2846408 -0.39973573 -389.51301 0 1074400 -389.51311 -389.51311 1.011124 1.0982753 1.0167431 0.91835358 -389.51311 0 1074500 -389.51311 -389.51311 0.59414983 1.56629 0.86174271 -0.64558323 -389.51311 0 1074600 -389.51311 -389.51311 0.0016205401 0.0010376558 0.019159504 -0.01533554 -389.51311 0 1074700 -389.51311 -389.51311 0.0015929519 0.0098000967 0.0017633197 -0.0067845608 -389.51311 0 1074800 -389.51311 -389.51311 1.1970426e-05 -3.9667935e-05 3.2419694e-05 4.315952e-05 -389.51311 0 1074900 -389.51311 -389.51311 -2.4459658e-06 -7.4447702e-06 -3.9905642e-06 4.0974371e-06 -389.51311 0 1075000 -389.51311 -389.51311 -4.7510085e-09 4.8611856e-09 -5.6882788e-09 -1.3425932e-08 -389.51311 0 1075100 -389.51311 -389.51311 4.4095953e-09 4.2846272e-09 1.6010535e-09 7.3431052e-09 -389.51311 0 1075132 -389.51311 -389.51311 -9.8529926e-10 5.4980897e-10 5.6841358e-10 -4.0741203e-09 -389.51311 0 Loop time of 0.917072 on 1 procs for 888 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511638546 -389.513107155 -389.513107155 Force two-norm initial, final = 0.454001 5.74493e-12 Force max component initial, final = 0.421693 4.90808e-12 Final line search alpha, max atom move = 1 4.90808e-12 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76691 | 0.76691 | 0.76691 | 0.0 | 83.63 Neigh | 0.047877 | 0.047877 | 0.047877 | 0.0 | 5.22 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 2.89 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.07476 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075132 -389.54765 -389.54765 -114.56789 -73.485701 -38.754306 -231.46366 -389.54765 0 1075200 -389.54818 -389.54818 18.126243 17.032923 9.0888787 28.256928 -389.54818 0 1075300 -389.54819 -389.54819 2.0702691 4.0173549 -0.00068385113 2.1941363 -389.54819 0 1075400 -389.54819 -389.54819 1.332017 3.1983411 -1.335188 2.132898 -389.54819 0 1075500 -389.5482 -389.5482 0.60997297 1.6391462 -0.58830266 0.77907535 -389.5482 0 1075600 -389.5482 -389.5482 -0.63828379 -1.0865665 -0.5239604 -0.30432442 -389.5482 0 1075700 -389.5482 -389.5482 0.038376845 -0.036495443 0.06557959 0.086046388 -389.5482 0 1075774 -389.5482 -389.5482 0.0017351816 0.02075162 -0.012309645 -0.0032364303 -389.5482 0 Loop time of 0.673887 on 1 procs for 642 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547654221 -389.548199589 -389.548199589 Force two-norm initial, final = 0.301805 2.97853e-05 Force max component initial, final = 0.278732 2.49844e-05 Final line search alpha, max atom move = 1 2.49844e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57419 | 0.57419 | 0.57419 | 0.0 | 85.21 Neigh | 0.02476 | 0.02476 | 0.02476 | 0.0 | 3.67 Comm | 0.019137 | 0.019137 | 0.019137 | 0.0 | 2.84 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.10 Other | | 0.05499 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1075774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075774 -389.56069 -389.56069 -56.06318 -47.397594 -10.716823 -110.07512 -389.56069 0 1075800 -389.56076 -389.56076 -4.3666955 -3.1576227 -5.3114321 -4.6310316 -389.56076 0 1075900 -389.56078 -389.56078 -0.46066111 -0.67205812 0.021955302 -0.73188051 -389.56078 0 1076000 -389.56078 -389.56078 -0.004572674 0.047978094 -0.059893079 -0.0018030367 -389.56078 0 1076100 -389.56078 -389.56078 -0.0043175057 -0.011804257 -0.012953408 0.011805148 -389.56078 0 1076200 -389.56078 -389.56078 3.6857605e-07 -1.8057315e-06 -3.7757143e-06 6.687174e-06 -389.56078 0 1076300 -389.56078 -389.56078 1.0368053e-09 1.7609399e-08 -1.4201002e-10 -1.4356972e-08 -389.56078 0 1076400 -389.56078 -389.56078 1.9929902e-08 2.0764241e-08 1.6515426e-08 2.2510039e-08 -389.56078 0 1076456 -389.56078 -389.56078 -4.7441611e-09 -1.5963012e-09 -4.5977505e-09 -8.0384316e-09 -389.56078 0 Loop time of 0.684604 on 1 procs for 682 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56068926 -389.56078136 -389.56078136 Force two-norm initial, final = 0.146282 1.26453e-11 Force max component initial, final = 0.132532 9.67877e-12 Final line search alpha, max atom move = 1 9.67877e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59561 | 0.59561 | 0.59561 | 0.0 | 87.00 Neigh | 0.012167 | 0.012167 | 0.012167 | 0.0 | 1.78 Comm | 0.018204 | 0.018204 | 0.018204 | 0.0 | 2.66 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.10 Other | | 0.05779 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1076456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076456 -389.55242 -389.55242 2.4162429 -12.70004 12.818081 7.1306883 -389.55242 0 1076500 -389.55243 -389.55243 0.81412225 1.3133923 0.9378813 0.19109313 -389.55243 0 1076600 -389.55243 -389.55243 -0.044239497 0.0045162565 -0.17528532 0.038050571 -389.55243 0 1076700 -389.55243 -389.55243 -0.016428048 0.074495369 -0.039120945 -0.084658569 -389.55243 0 1076800 -389.55243 -389.55243 0.041038627 0.012613675 0.078555376 0.031946831 -389.55243 0 1076900 -389.55243 -389.55243 0.00020174073 0.00028904038 0.00099868881 -0.00068250699 -389.55243 0 1076929 -389.55243 -389.55243 4.03668e-06 -0.0002342251 2.6322227e-06 0.00024370292 -389.55243 0 Loop time of 0.46314 on 1 procs for 473 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.552416767 -389.552433459 -389.552433459 Force two-norm initial, final = 0.0281868 4.09014e-07 Force max component initial, final = 0.015432 2.93398e-07 Final line search alpha, max atom move = 1 2.93398e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40977 | 0.40977 | 0.40977 | 0.0 | 88.48 Neigh | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.34 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 2.65 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.09 Other | | 0.03904 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1076929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076929 -389.52644 -389.52644 55.861328 24.051326 29.725815 113.80684 -389.52644 0 1077000 -389.52665 -389.52665 1.6398243 -9.3967498 10.940491 3.3757315 -389.52665 0 1077100 -389.52665 -389.52665 -0.85072629 -0.15926741 -1.5824365 -0.81047494 -389.52665 0 1077200 -389.52665 -389.52665 -0.5303377 -0.36403553 -0.66505037 -0.56192721 -389.52665 0 1077300 -389.52665 -389.52665 0.028865122 -0.012188004 0.033181369 0.065602 -389.52665 0 1077400 -389.52665 -389.52665 0.064930239 0.052227057 0.20044452 -0.057880859 -389.52665 0 1077495 -389.52665 -389.52665 0.022196859 0.030689641 0.071787096 -0.035886158 -389.52665 0 Loop time of 0.592859 on 1 procs for 566 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.526440864 -389.526650807 -389.526650807 Force two-norm initial, final = 0.150979 0.000124568 Force max component initial, final = 0.137015 8.64354e-05 Final line search alpha, max atom move = 1 8.64354e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50735 | 0.50735 | 0.50735 | 0.0 | 85.58 Neigh | 0.018301 | 0.018301 | 0.018301 | 0.0 | 3.09 Comm | 0.016334 | 0.016334 | 0.016334 | 0.0 | 2.76 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.09 Other | | 0.05023 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1077495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077495 -389.48772 -389.48772 100.7572 58.063933 39.158885 205.04879 -389.48772 0 1077500 -389.48804 -389.48804 16.989072 -10.984952 -29.309606 91.261773 -389.48804 0 1077600 -389.48827 -389.48827 0.078567556 1.357121 0.11200699 -1.2334253 -389.48827 0 1077700 -389.48827 -389.48827 0.042282115 -0.38912874 0.24310571 0.27286937 -389.48827 0 1077800 -389.48827 -389.48827 0.040107524 0.035827151 0.040446482 0.044048938 -389.48827 0 1077900 -389.48827 -389.48827 0.0020717826 0.0022772704 0.0015875664 0.002350511 -389.48827 0 1078000 -389.48827 -389.48827 -0.00067266326 -0.00063865908 -0.00074085105 -0.00063847965 -389.48827 0 1078100 -389.48827 -389.48827 9.3499292e-09 -4.2931068e-07 -1.0562233e-07 5.629828e-07 -389.48827 0 1078141 -389.48827 -389.48827 2.384906e-09 1.6215667e-09 1.1425848e-09 4.3905665e-09 -389.48827 0 Loop time of 0.660553 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 = -389.487717939 -389.488274433 -389.488274433 Force two-norm initial, final = 0.268914 2.28035e-11 Force max component initial, final = 0.246884 5.28595e-12 Final line search alpha, max atom move = 1 5.28595e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55929 | 0.55929 | 0.55929 | 0.0 | 84.67 Neigh | 0.027716 | 0.027716 | 0.027716 | 0.0 | 4.20 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 2.83 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.10 Other | | 0.0541 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1078141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078141 -389.44187 -389.44187 135.20837 86.388342 42.376222 276.86054 -389.44187 0 1078200 -389.44277 -389.44277 0.36450735 1.2622039 1.8120601 -1.980742 -389.44277 0 1078300 -389.4428 -389.4428 0.06711515 -0.054458148 0.050425564 0.20537803 -389.4428 0 1078400 -389.4428 -389.4428 0.40352377 0.42297414 0.24544022 0.54215696 -389.4428 0 1078500 -389.4428 -389.4428 0.064674761 0.3635216 0.46689173 -0.63638904 -389.4428 0 1078600 -389.4428 -389.4428 -0.0020427088 -0.0044011168 0.0044686303 -0.00619564 -389.4428 0 1078700 -389.4428 -389.4428 -0.0004042202 -0.0031607639 -0.0015558725 0.0035039758 -389.4428 0 1078800 -389.4428 -389.4428 1.6445823e-05 4.4441905e-05 -5.0390971e-05 5.5286535e-05 -389.4428 0 1078829 -389.4428 -389.4428 -4.8088915e-05 -1.5909725e-05 1.2981437e-05 -0.00014133846 -389.4428 0 Loop time of 0.692361 on 1 procs for 688 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441866449 -389.442803563 -389.442803563 Force two-norm initial, final = 0.361785 3.16777e-07 Force max component initial, final = 0.333398 1.70183e-07 Final line search alpha, max atom move = 1 1.70183e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58584 | 0.58584 | 0.58584 | 0.0 | 84.62 Neigh | 0.029879 | 0.029879 | 0.029879 | 0.0 | 4.32 Comm | 0.019591 | 0.019591 | 0.019591 | 0.0 | 2.83 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.09 Other | | 0.05628 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1078829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078829 -389.39447 -389.39447 158.6398 107.3356 41.702042 326.88174 -389.39447 0 1078900 -389.39569 -389.39569 -32.302506 -10.978468 -46.337667 -39.591381 -389.39569 0 1079000 -389.39572 -389.39572 0.050354899 0.10856565 -0.37491715 0.41741619 -389.39572 0 1079100 -389.39572 -389.39572 0.071663094 -0.16755494 0.16159556 0.22094866 -389.39572 0 1079200 -389.39572 -389.39572 -0.020849775 -0.074280205 -0.053247062 0.064977941 -389.39572 0 1079300 -389.39572 -389.39572 -0.0013856628 -0.0023586563 -0.0015245137 -0.0002738182 -389.39572 0 1079344 -389.39572 -389.39572 -2.4019635e-05 0.00014528434 -0.00098659931 0.00076925607 -389.39572 0 Loop time of 0.536142 on 1 procs for 515 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394470523 -389.395716542 -389.395716542 Force two-norm initial, final = 0.42618 1.76848e-06 Force max component initial, final = 0.393716 1.18883e-06 Final line search alpha, max atom move = 1 1.18883e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45295 | 0.45295 | 0.45295 | 0.0 | 84.48 Neigh | 0.022914 | 0.022914 | 0.022914 | 0.0 | 4.27 Comm | 0.015336 | 0.015336 | 0.015336 | 0.0 | 2.86 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.09 Other | | 0.04438 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 51 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 : 1079344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079344 -389.35047 -389.35047 170.61025 118.82589 38.994664 354.01019 -389.35047 0 1079400 -389.3518 -389.3518 10.749642 12.466151 11.904395 7.8783797 -389.3518 0 1079500 -389.35187 -389.35187 0.055752219 -0.092106458 0.28219574 -0.022832625 -389.35187 0 1079600 -389.35187 -389.35187 0.022733377 -0.07906576 -0.20010845 0.34737435 -389.35187 0 1079700 -389.35187 -389.35187 -2.6590824e-05 -4.1470019e-05 -4.810495e-06 -3.3491958e-05 -389.35187 0 1079800 -389.35187 -389.35187 -2.7364516e-05 -1.141832e-05 -6.6930788e-05 -3.7444415e-06 -389.35187 0 1079900 -389.35187 -389.35187 -2.9553345e-08 -1.173365e-07 1.7067384e-08 1.1609084e-08 -389.35187 0 1079935 -389.35187 -389.35187 3.1940442e-08 5.6864762e-08 6.2826388e-08 -2.3869824e-08 -389.35187 0 Loop time of 0.586081 on 1 procs for 591 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35047468 -389.351869096 -389.351869096 Force two-norm initial, final = 0.46019 1.07114e-10 Force max component initial, final = 0.426501 7.57291e-11 Final line search alpha, max atom move = 1 7.57291e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49031 | 0.49031 | 0.49031 | 0.0 | 83.66 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 5.38 Comm | 0.016828 | 0.016828 | 0.016828 | 0.0 | 2.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.10 Other | | 0.04671 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1079935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079935 -389.31365 -389.31365 169.52813 117.47554 35.296672 355.81218 -389.31365 0 1080000 -389.3149 -389.3149 -8.6283844 -7.7642772 -2.3038217 -15.817054 -389.3149 0 1080100 -389.31498 -389.31498 0.29439862 0.28157786 0.28945587 0.31216212 -389.31498 0 1080200 -389.31498 -389.31498 0.49314134 0.52952338 0.32415791 0.62574273 -389.31498 0 1080300 -389.31498 -389.31498 0.073139806 0.077434438 0.069048636 0.072936345 -389.31498 0 1080400 -389.31498 -389.31498 0.0013179057 0.0011585454 0.0010233887 0.0017717829 -389.31498 0 1080491 -389.31498 -389.31498 1.5319748e-05 1.4682383e-05 1.6008997e-05 1.5267866e-05 -389.31498 0 Loop time of 0.588196 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 = -389.313654931 -389.314976041 -389.314976041 Force two-norm initial, final = 0.459893 3.33003e-08 Force max component initial, final = 0.428796 1.93027e-08 Final line search alpha, max atom move = 1 1.93027e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48277 | 0.48277 | 0.48277 | 0.0 | 82.08 Neigh | 0.041109 | 0.041109 | 0.041109 | 0.0 | 6.99 Comm | 0.017352 | 0.017352 | 0.017352 | 0.0 | 2.95 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.09 Other | | 0.04635 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 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 : 1080491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080491 -389.28627 -389.28627 154.05085 100.04666 30.994556 331.11132 -389.28627 0 1080500 -389.2868 -389.2868 138.29699 139.83155 161.19145 113.86797 -389.2868 0 1080600 -389.28729 -389.28729 -6.3705978 -5.0727629 -11.30832 -2.7307106 -389.28729 0 1080700 -389.2873 -389.2873 0.5142216 1.2723376 0.36792987 -0.097602667 -389.2873 0 1080800 -389.2873 -389.2873 0.39947408 0.64654029 0.38671173 0.16517023 -389.2873 0 1080900 -389.2873 -389.2873 -0.18487619 -0.36922905 -0.20343229 0.018032784 -389.2873 0 1081000 -389.2873 -389.2873 -0.040467109 -0.09970514 -0.14909473 0.12739854 -389.2873 0 1081100 -389.2873 -389.2873 -0.018575154 -0.0024487784 -0.069313359 0.016036675 -389.2873 0 1081159 -389.2873 -389.2873 0.018755749 0.010873539 0.023119756 0.022273952 -389.2873 0 Loop time of 0.668798 on 1 procs for 668 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.286268501 -389.287303105 -389.287303105 Force two-norm initial, final = 0.423068 4.37785e-05 Force max component initial, final = 0.399147 2.78837e-05 Final line search alpha, max atom move = 1 2.78837e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57272 | 0.57272 | 0.57272 | 0.0 | 85.63 Neigh | 0.021384 | 0.021384 | 0.021384 | 0.0 | 3.20 Comm | 0.019231 | 0.019231 | 0.019231 | 0.0 | 2.88 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.09 Other | | 0.05471 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 48 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 : 1081159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081159 -389.2691 -389.2691 127.01001 68.311854 27.43346 285.28472 -389.2691 0 1081200 -389.26963 -389.26963 19.306335 13.838538 27.112444 16.968025 -389.26963 0 1081300 -389.26975 -389.26975 3.1944406 2.6789113 4.0355459 2.8688646 -389.26975 0 1081400 -389.26975 -389.26975 0.060475175 0.057420122 -0.16624934 0.29025474 -389.26975 0 1081500 -389.26975 -389.26975 -0.012351159 -0.021090763 -0.0067849606 -0.0091777533 -389.26975 0 1081503 -389.26975 -389.26975 -0.013504436 -0.014948199 -0.010697073 -0.014868037 -389.26975 0 Loop time of 0.368655 on 1 procs for 344 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269095162 -389.269748761 -389.269748761 Force two-norm initial, final = 0.357782 2.86456e-05 Force max component initial, final = 0.343999 1.80283e-05 Final line search alpha, max atom move = 1 1.80283e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30918 | 0.30918 | 0.30918 | 0.0 | 83.87 Neigh | 0.018763 | 0.018763 | 0.018763 | 0.0 | 5.09 Comm | 0.010483 | 0.010483 | 0.010483 | 0.0 | 2.84 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.10 Other | | 0.02979 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1081503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081503 -389.26198 -389.26198 93.892787 29.050045 26.532774 226.09554 -389.26198 0 1081600 -389.2623 -389.2623 2.7086846 5.2413712 0.13018862 2.7544939 -389.2623 0 1081700 -389.2623 -389.2623 2.0985941 1.5410769 3.9507483 0.80395699 -389.2623 0 1081800 -389.2623 -389.2623 1.2314256 0.21330702 1.2721518 2.2088181 -389.2623 0 1081900 -389.26231 -389.26231 -0.51160598 -0.46417306 -0.74387203 -0.32677286 -389.26231 0 1082000 -389.26231 -389.26231 -0.14304144 0.0057891259 -0.32467846 -0.11023497 -389.26231 0 1082100 -389.26231 -389.26231 -0.089867062 -0.051117386 -0.17035796 -0.048125843 -389.26231 0 1082200 -389.26231 -389.26231 -0.32599079 -0.45597157 -0.12350531 -0.3984955 -389.26231 0 1082300 -389.26231 -389.26231 -0.015575574 -0.018214278 -0.010586983 -0.01792546 -389.26231 0 1082306 -389.26231 -389.26231 -0.00059791697 0.0011846729 -0.0030848324 0.00010640853 -389.26231 0 Loop time of 0.786777 on 1 procs for 803 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 = -389.261982121 -389.2623066 -389.2623066 Force two-norm initial, final = 0.277997 5.86627e-06 Force max component initial, final = 0.272691 3.72155e-06 Final line search alpha, max atom move = 1 3.72155e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68385 | 0.68385 | 0.68385 | 0.0 | 86.92 Neigh | 0.012165 | 0.012165 | 0.012165 | 0.0 | 1.55 Comm | 0.023217 | 0.023217 | 0.023217 | 0.0 | 2.95 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.06661 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1082306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082306 -389.26432 -389.26432 57.926742 -13.019661 27.379253 159.42063 -389.26432 0 1082400 -389.26446 -389.26446 1.8801512 0.62926617 1.8963739 3.1148134 -389.26446 0 1082500 -389.26446 -389.26446 0.25506274 0.26758979 0.44485252 0.052745897 -389.26446 0 1082600 -389.26446 -389.26446 0.58974486 1.3283532 0.46454936 -0.023667964 -389.26446 0 1082700 -389.26446 -389.26446 -0.26721935 -0.24241093 -0.31391863 -0.24532848 -389.26446 0 1082735 -389.26446 -389.26446 0.0026466108 0.0016422972 0.0052965265 0.0010010087 -389.26446 0 Loop time of 0.454278 on 1 procs for 429 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264320385 -389.264460992 -389.264460992 Force two-norm initial, final = 0.197341 1.89984e-05 Force max component initial, final = 0.192307 6.3899e-06 Final line search alpha, max atom move = 1 6.3899e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37897 | 0.37897 | 0.37897 | 0.0 | 83.42 Neigh | 0.024547 | 0.024547 | 0.024547 | 0.0 | 5.40 Comm | 0.013373 | 0.013373 | 0.013373 | 0.0 | 2.94 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.09 Other | | 0.03688 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1082735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082735 -389.27523 -389.27523 22.97363 -51.833844 29.347879 91.406854 -389.27523 0 1082800 -389.27534 -389.27534 -1.3168836 0.41208328 -3.4488353 -0.91389885 -389.27534 0 1082900 -389.27535 -389.27535 -1.4799511 -0.28692017 -2.7526003 -1.4003329 -389.27535 0 1083000 -389.27535 -389.27535 -1.4305076 -2.5522322 -1.3376954 -0.4015953 -389.27535 0 1083100 -389.27535 -389.27535 0.013922218 0.47869511 -1.1036405 0.666712 -389.27535 0 1083200 -389.27535 -389.27535 -0.00087134891 -0.012476936 0.003920622 0.0059422673 -389.27535 0 1083220 -389.27535 -389.27535 0.0012339354 0.00091251453 0.0046859827 -0.001896691 -389.27535 0 Loop time of 0.471621 on 1 procs for 485 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275226496 -389.275348765 -389.275348765 Force two-norm initial, final = 0.13719 9.1028e-06 Force max component initial, final = 0.110273 5.65311e-06 Final line search alpha, max atom move = 1 5.65311e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4136 | 0.4136 | 0.4136 | 0.0 | 87.70 Neigh | 0.0040529 | 0.0040529 | 0.0040529 | 0.0 | 0.86 Comm | 0.013905 | 0.013905 | 0.013905 | 0.0 | 2.95 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.10 Other | | 0.03952 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1083220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083220 -389.29347 -389.29347 -7.6813352 -82.415413 31.740852 27.630556 -389.29347 0 1083300 -389.29368 -389.29368 -0.00092595005 0.0034499562 0.010214367 -0.016442173 -389.29368 0 1083400 -389.29368 -389.29368 -0.00012129641 -0.0003312076 0.00021043255 -0.00024311419 -389.29368 0 1083500 -389.29368 -389.29368 -1.4039924e-08 -1.9078615e-07 -2.4193774e-07 3.9060412e-07 -389.29368 0 1083561 -389.29368 -389.29368 -2.136911e-09 -2.8749486e-09 -1.4248822e-09 -2.1109022e-09 -389.29368 0 Loop time of 0.347914 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293467393 -389.293684777 -389.293684777 Force two-norm initial, final = 0.123501 1.1243e-11 Force max component initial, final = 0.0994282 3.46882e-12 Final line search alpha, max atom move = 1 3.46882e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30152 | 0.30152 | 0.30152 | 0.0 | 86.66 Neigh | 0.0057442 | 0.0057442 | 0.0057442 | 0.0 | 1.65 Comm | 0.0097408 | 0.0097408 | 0.0097408 | 0.0 | 2.80 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.10 Other | | 0.03048 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1083561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083561 -389.31726 -389.31726 -32.410008 -102.74572 33.341197 -27.825498 -389.31726 0 1083600 -389.31759 -389.31759 -2.1213786 -0.76574847 -3.4951736 -2.1032138 -389.31759 0 1083700 -389.31759 -389.31759 -0.81549119 -0.97959149 -0.88970454 -0.57717754 -389.31759 0 1083800 -389.31759 -389.31759 -0.60585504 -0.37525747 -0.94854496 -0.4937627 -389.31759 0 1083900 -389.31759 -389.31759 -0.4396945 -0.46429032 -0.73354123 -0.12125194 -389.31759 0 1084000 -389.31759 -389.31759 -0.00061853581 0.0019429228 9.4077923e-06 -0.003807938 -389.31759 0 1084100 -389.31759 -389.31759 -0.0027746916 -0.0028805057 -0.0028295871 -0.0026139819 -389.31759 0 1084200 -389.31759 -389.31759 -0.00026531866 -0.00052171296 -0.00069585832 0.00042161531 -389.31759 0 1084300 -389.31759 -389.31759 -5.4368574e-06 -1.7887241e-06 -6.2759148e-06 -8.2459333e-06 -389.31759 0 1084400 -389.31759 -389.31759 -4.1141597e-08 7.5366581e-08 -1.0017555e-07 -9.8615825e-08 -389.31759 0 1084498 -389.31759 -389.31759 1.1688327e-08 9.6982371e-09 1.4679892e-08 1.0686851e-08 -389.31759 0 Loop time of 0.90362 on 1 procs for 937 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317255291 -389.31759475 -389.31759475 Force two-norm initial, final = 0.148277 2.49861e-11 Force max component initial, final = 0.123951 1.77063e-11 Final line search alpha, max atom move = 1 1.77063e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79753 | 0.79753 | 0.79753 | 0.0 | 88.26 Neigh | 0.003557 | 0.003557 | 0.003557 | 0.0 | 0.39 Comm | 0.024326 | 0.024326 | 0.024326 | 0.0 | 2.69 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.10 Other | | 0.07716 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 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 : 1084498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084498 -389.34405 -389.34405 -49.861506 -111.88387 33.687507 -71.388161 -389.34405 0 1084500 -389.34407 -389.34407 -18.14094 2.9953426 -48.32322 -9.0949416 -389.34407 0 1084600 -389.34446 -389.34446 1.0046032 0.21774997 1.0178035 1.778256 -389.34446 0 1084700 -389.34446 -389.34446 0.75351724 0.66641559 0.94450213 0.64963399 -389.34446 0 1084800 -389.34446 -389.34446 1.0741337 1.1062251 0.91523106 1.2009449 -389.34446 0 1084900 -389.34446 -389.34446 0.3759776 0.37276877 0.29534903 0.45981499 -389.34446 0 1085000 -389.34446 -389.34446 0.093440756 0.093339466 0.31513879 -0.12815599 -389.34446 0 1085100 -389.34446 -389.34446 0.016466748 0.018212001 0.019618037 0.011570205 -389.34446 0 1085200 -389.34446 -389.34446 0.023561788 0.014138682 0.024739611 0.031807072 -389.34446 0 1085300 -389.34446 -389.34446 0.00030925893 0.00021032663 2.5953964e-05 0.00069149621 -389.34446 0 1085400 -389.34446 -389.34446 1.1873666e-05 2.4081615e-05 9.323346e-06 2.2160375e-06 -389.34446 0 1085500 -389.34446 -389.34446 4.6431674e-10 -5.2560543e-11 1.1382228e-09 3.0728793e-10 -389.34446 0 1085515 -389.34446 -389.34446 -7.3052383e-09 -5.759766e-09 -6.6947989e-09 -9.46115e-09 -389.34446 0 Loop time of 0.977771 on 1 procs for 1017 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344049569 -389.344460391 -389.344460391 Force two-norm initial, final = 0.177564 1.57162e-11 Force max component initial, final = 0.134965 1.14126e-11 Final line search alpha, max atom move = 1 1.14126e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86037 | 0.86037 | 0.86037 | 0.0 | 87.99 Neigh | 0.0055735 | 0.0055735 | 0.0055735 | 0.0 | 0.57 Comm | 0.0267 | 0.0267 | 0.0267 | 0.0 | 2.73 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.10 Other | | 0.08394 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1085515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085515 -389.37054 -389.37054 -57.364479 -107.6001 33.009217 -97.502554 -389.37054 0 1085600 -389.37092 -389.37092 0.53224376 0.63665869 0.64070621 0.31936638 -389.37092 0 1085700 -389.37092 -389.37092 -0.15288866 -0.24238466 -0.1573875 -0.058893829 -389.37092 0 1085800 -389.37092 -389.37092 -0.030534785 -0.052724773 -0.0087567282 -0.030122853 -389.37092 0 1085883 -389.37092 -389.37092 0.026149646 0.015025334 0.030374582 0.033049021 -389.37092 0 Loop time of 0.361468 on 1 procs for 368 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370537721 -389.370922835 -389.370922835 Force two-norm initial, final = 0.189505 8.4618e-05 Force max component initial, final = 0.129785 3.98627e-05 Final line search alpha, max atom move = 1 3.98627e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31157 | 0.31157 | 0.31157 | 0.0 | 86.20 Neigh | 0.0092018 | 0.0092018 | 0.0092018 | 0.0 | 2.55 Comm | 0.010025 | 0.010025 | 0.010025 | 0.0 | 2.77 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.10 Other | | 0.03025 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1085883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085883 -389.39282 -389.39282 -54.304267 -91.24356 32.458686 -104.12793 -389.39282 0 1085900 -389.39306 -389.39306 -3.6881683 -3.1738002 -3.2113509 -4.6793537 -389.39306 0 1086000 -389.39309 -389.39309 0.76740492 1.1667964 0.55527952 0.58013885 -389.39309 0 1086100 -389.39309 -389.39309 0.22757644 0.20412174 0.36120527 0.1174023 -389.39309 0 1086200 -389.39309 -389.39309 0.044957364 -0.022788235 0.03306271 0.12459762 -389.39309 0 1086300 -389.39309 -389.39309 0.00020177097 -0.00011869463 0.00043153231 0.00029247522 -389.39309 0 1086362 -389.39309 -389.39309 8.3514733e-05 -0.00067215789 -0.00026590525 0.0011886073 -389.39309 0 Loop time of 0.495082 on 1 procs for 479 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392823965 -389.39309372 -389.39309372 Force two-norm initial, final = 0.178057 1.76484e-06 Force max component initial, final = 0.125583 1.43353e-06 Final line search alpha, max atom move = 1 1.43353e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42156 | 0.42156 | 0.42156 | 0.0 | 85.15 Neigh | 0.017112 | 0.017112 | 0.017112 | 0.0 | 3.46 Comm | 0.014057 | 0.014057 | 0.014057 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.10 Other | | 0.04177 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1086362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086362 -389.40677 -389.40677 -40.689966 -66.060768 35.145237 -91.154366 -389.40677 0 1086400 -389.40689 -389.40689 0.90529097 0.44950539 0.71396375 1.5524038 -389.40689 0 1086500 -389.40689 -389.40689 -0.084793139 -0.13834475 -0.078032199 -0.038002465 -389.40689 0 1086600 -389.40689 -389.40689 -0.0070364698 -0.0098603291 -0.0068160216 -0.0044330586 -389.40689 0 1086605 -389.40689 -389.40689 0.074063577 0.067052048 0.084363685 0.070774998 -389.40689 0 Loop time of 0.242935 on 1 procs for 243 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406773883 -389.406894464 -389.406894464 Force two-norm initial, final = 0.144943 0.000155799 Force max component initial, final = 0.109925 0.000101719 Final line search alpha, max atom move = 1 0.000101719 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2075 | 0.2075 | 0.2075 | 0.0 | 85.41 Neigh | 0.0085382 | 0.0085382 | 0.0085382 | 0.0 | 3.51 Comm | 0.0068355 | 0.0068355 | 0.0068355 | 0.0 | 2.81 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.10 Other | | 0.01977 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1086605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086605 -389.4085 -389.4085 -17.591723 -37.648231 43.293888 -58.420825 -389.4085 0 1086700 -389.40852 -389.40852 0.86472646 1.5983259 0.32336733 0.67248612 -389.40852 0 1086800 -389.40852 -389.40852 -0.12347289 -0.0042950767 -0.28114257 -0.084981033 -389.40852 0 1086900 -389.40852 -389.40852 -0.038609116 0.049918384 -0.11369894 -0.05204679 -389.40852 0 1087000 -389.40852 -389.40852 0.00045425993 0.00072683697 0.00086053441 -0.00022459158 -389.40852 0 1087100 -389.40852 -389.40852 1.91455e-05 2.3294944e-05 2.6235189e-05 7.9063675e-06 -389.40852 0 1087200 -389.40852 -389.40852 -1.9392389e-07 1.0160166e-06 1.9527534e-06 -3.5505417e-06 -389.40852 0 1087217 -389.40852 -389.40852 1.2717823e-06 1.1186593e-06 1.3683514e-06 1.3283362e-06 -389.40852 0 Loop time of 0.626373 on 1 procs for 612 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408496996 -389.408519069 -389.408519069 Force two-norm initial, final = 0.0989601 3.07937e-09 Force max component initial, final = 0.070446 1.64982e-09 Final line search alpha, max atom move = 1 1.64982e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54643 | 0.54643 | 0.54643 | 0.0 | 87.24 Neigh | 0.007683 | 0.007683 | 0.007683 | 0.0 | 1.23 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.73 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.10 Other | | 0.05439 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1087217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087217 -389.39491 -389.39491 11.528871 -13.971828 56.443957 -7.8855154 -389.39491 0 1087300 -389.39499 -389.39499 0.0020475982 0.29194364 -0.22471724 -0.061083605 -389.39499 0 1087400 -389.39499 -389.39499 -0.0063134155 -0.0058269405 -0.0012582785 -0.011855028 -389.39499 0 1087500 -389.39499 -389.39499 0.0023257769 0.0015977168 0.0026949287 0.0026846852 -389.39499 0 1087600 -389.39499 -389.39499 1.204471e-06 0.0001301648 -0.00010604068 -2.0510698e-05 -389.39499 0 1087700 -389.39499 -389.39499 1.9215544e-07 -3.1146191e-08 -3.5171911e-07 9.5933163e-07 -389.39499 0 1087800 -389.39499 -389.39499 -3.4378501e-09 -1.9074816e-08 1.170675e-08 -2.9454837e-09 -389.39499 0 1087866 -389.39499 -389.39499 -5.2509891e-10 -8.235269e-10 -5.2845676e-10 -2.2331307e-10 -389.39499 0 Loop time of 0.615247 on 1 procs for 649 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394913037 -389.394992762 -389.394992762 Force two-norm initial, final = 0.0779976 2.29817e-12 Force max component initial, final = 0.0680601 9.93077e-13 Final line search alpha, max atom move = 1 9.93077e-13 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53916 | 0.53916 | 0.53916 | 0.0 | 87.63 Neigh | 0.0056551 | 0.0056551 | 0.0056551 | 0.0 | 0.92 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 2.71 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05301 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1087866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087866 -389.36435 -389.36435 45.324568 3.0631987 73.775227 59.135276 -389.36435 0 1087900 -389.36474 -389.36474 -1.9016886 -2.6312843 -1.2544773 -1.8193043 -389.36474 0 1088000 -389.36475 -389.36475 -0.49775425 -0.97918256 -0.45490966 -0.059170524 -389.36475 0 1088100 -389.36475 -389.36475 -0.038964408 -0.036748626 -0.044023715 -0.036120883 -389.36475 0 1088200 -389.36475 -389.36475 -0.0030795556 -0.0075972081 0.0012913301 -0.0029327886 -389.36475 0 1088259 -389.36475 -389.36475 0.00053661027 -0.0049395473 0.0045266831 0.002022695 -389.36475 0 Loop time of 0.382672 on 1 procs for 393 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364346877 -389.36475338 -389.36475338 Force two-norm initial, final = 0.133103 8.5152e-06 Force max component initial, final = 0.0889603 5.95723e-06 Final line search alpha, max atom move = 1 5.95723e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33297 | 0.33297 | 0.33297 | 0.0 | 87.01 Neigh | 0.0058577 | 0.0058577 | 0.0058577 | 0.0 | 1.53 Comm | 0.010371 | 0.010371 | 0.010371 | 0.0 | 2.71 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.09 Other | | 0.03304 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1088259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088259 -389.31709 -389.31709 87.200703 23.620533 93.861654 144.11992 -389.31709 0 1088300 -389.31817 -389.31817 -25.171598 -5.9543952 -31.430199 -38.130199 -389.31817 0 1088400 -389.31822 -389.31822 -4.1180598 -2.8687639 -6.2079509 -3.2774645 -389.31822 0 1088500 -389.31822 -389.31822 -0.6877796 -0.60087073 -1.0439625 -0.41850562 -389.31822 0 1088600 -389.31822 -389.31822 -0.27512296 0.20322336 -0.64541949 -0.38317273 -389.31822 0 1088700 -389.31822 -389.31822 0.018846298 0.010571123 0.021962807 0.024004965 -389.31822 0 1088739 -389.31822 -389.31822 -0.00085793223 0.042340818 -0.027623968 -0.017290647 -389.31822 0 Loop time of 0.49641 on 1 procs for 480 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317085439 -389.318220629 -389.318220629 Force two-norm initial, final = 0.235157 6.47118e-05 Force max component initial, final = 0.1738 5.10755e-05 Final line search alpha, max atom move = 1 5.10755e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42354 | 0.42354 | 0.42354 | 0.0 | 85.32 Neigh | 0.015473 | 0.015473 | 0.015473 | 0.0 | 3.12 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 2.94 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.10 Other | | 0.04221 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 33 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 : 1088739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088739 -389.25584 -389.25584 139.53907 60.160453 114.57874 243.87801 -389.25584 0 1088800 -389.25818 -389.25818 -0.50752883 -4.028629 5.0051409 -2.4990984 -389.25818 0 1088900 -389.25823 -389.25823 1.2914815 -1.4453214 1.0173382 4.3024275 -389.25823 0 1089000 -389.25824 -389.25824 0.29148295 0.32722198 0.38340581 0.16382108 -389.25824 0 1089100 -389.25824 -389.25824 0.064744056 0.054290178 0.075632386 0.064309603 -389.25824 0 1089175 -389.25824 -389.25824 0.00019593025 -0.0021398399 0.0032792402 -0.00055160954 -389.25824 0 Loop time of 0.434612 on 1 procs for 436 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 = -389.255836697 -389.258239642 -389.258239642 Force two-norm initial, final = 0.363716 4.92317e-06 Force max component initial, final = 0.294155 3.95591e-06 Final line search alpha, max atom move = 1 3.95591e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36199 | 0.36199 | 0.36199 | 0.0 | 83.29 Neigh | 0.024048 | 0.024048 | 0.024048 | 0.0 | 5.53 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 2.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.09 Other | | 0.03533 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1089175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089175 -389.18613 -389.18613 198.24231 111.37837 133.14249 350.20609 -389.18613 0 1089200 -389.18985 -389.18985 -9.8809871 129.69233 -64.365307 -94.969982 -389.18985 0 1089300 -389.19039 -389.19039 -1.0873359 -1.6340362 -1.0984819 -0.52948956 -389.19039 0 1089400 -389.19039 -389.19039 -0.58584113 -0.48442583 -0.97079532 -0.30230225 -389.19039 0 1089500 -389.19039 -389.19039 -1.202361 0.16711106 -2.311313 -1.4628809 -389.19039 0 1089600 -389.19039 -389.19039 0.024071366 -0.01643219 -0.21667457 0.30532086 -389.19039 0 1089700 -389.19039 -389.19039 0.0001240618 0.0028960964 -0.00069566974 -0.0018282413 -389.19039 0 1089800 -389.19039 -389.19039 2.1906226e-05 3.3647509e-05 1.7516516e-05 1.4554654e-05 -389.19039 0 1089900 -389.19039 -389.19039 7.6165208e-08 -1.391032e-08 -4.2771096e-08 2.8517704e-07 -389.19039 0 1090000 -389.19039 -389.19039 2.153852e-09 8.5387806e-10 -1.0369242e-08 1.5976919e-08 -389.19039 0 1090100 -389.19039 -389.19039 -1.4006105e-09 1.0853167e-08 3.2549005e-09 -1.8309899e-08 -389.19039 0 1090108 -389.19039 -389.19039 7.8498058e-09 8.9482432e-09 9.2240622e-09 5.3771121e-09 -389.19039 0 Loop time of 0.948372 on 1 procs for 933 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186126689 -389.190389234 -389.190389234 Force two-norm initial, final = 0.505722 1.8154e-11 Force max component initial, final = 0.42253 1.11325e-11 Final line search alpha, max atom move = 1 1.11325e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8142 | 0.8142 | 0.8142 | 0.0 | 85.85 Neigh | 0.024885 | 0.024885 | 0.024885 | 0.0 | 2.62 Comm | 0.027228 | 0.027228 | 0.027228 | 0.0 | 2.87 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.10 Other | | 0.08089 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 55 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 : 1090108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090108 -389.11605 -389.11605 257.06802 172.8944 146.07083 452.23883 -389.11605 0 1090200 -389.12255 -389.12255 -5.6439287 -29.724013 6.3090369 6.4831902 -389.12255 0 1090300 -389.12262 -389.12262 0.24188562 0.57149251 0.8225321 -0.66836775 -389.12262 0 1090400 -389.12262 -389.12262 0.7240734 0.25395851 1.2492466 0.66901507 -389.12262 0 1090500 -389.12262 -389.12262 0.11980122 0.12056162 0.11142181 0.12742025 -389.12262 0 1090600 -389.12262 -389.12262 0.00017584694 0.00025529668 0.00013577053 0.00013647361 -389.12262 0 1090700 -389.12262 -389.12262 2.7536745e-05 3.1241e-05 2.7536687e-05 2.3832547e-05 -389.12262 0 1090800 -389.12262 -389.12262 1.1487349e-06 9.7174734e-07 1.5633105e-06 9.1114691e-07 -389.12262 0 1090890 -389.12262 -389.12262 3.5030966e-08 3.1381428e-08 3.7385781e-08 3.6325687e-08 -389.12262 0 Loop time of 0.820965 on 1 procs for 782 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116054265 -389.122621798 -389.122621798 Force two-norm initial, final = 0.646127 7.42648e-11 Force max component initial, final = 0.545881 4.51502e-11 Final line search alpha, max atom move = 1 4.51502e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68105 | 0.68105 | 0.68105 | 0.0 | 82.96 Neigh | 0.047431 | 0.047431 | 0.047431 | 0.0 | 5.78 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 2.94 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.09 Other | | 0.06746 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 105 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 : 1090890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090890 -389.05508 -389.05508 308.1804 237.97955 150.04376 536.51789 -389.05508 0 1090900 -389.0613 -389.0613 13.387209 -38.790076 100.81872 -21.867018 -389.0613 0 1091000 -389.06384 -389.06384 26.938797 21.54305 38.155672 21.117667 -389.06384 0 1091100 -389.06389 -389.06389 0.8270864 1.2319503 0.57059306 0.67871581 -389.06389 0 1091200 -389.06389 -389.06389 0.16514415 -0.43873508 -0.0580156 0.99218313 -389.06389 0 1091300 -389.06389 -389.06389 -0.021140663 -0.062954491 0.010343522 -0.01081102 -389.06389 0 1091400 -389.06389 -389.06389 0.0060685416 0.0013378552 0.0055373077 0.011330462 -389.06389 0 1091500 -389.06389 -389.06389 0.00029200721 0.00092019867 -0.00034544534 0.0003012683 -389.06389 0 1091600 -389.06389 -389.06389 -5.9050219e-06 -2.9697682e-05 8.6741628e-05 -7.4759012e-05 -389.06389 0 1091700 -389.06389 -389.06389 -1.2280731e-08 -1.0435903e-08 -9.6306387e-09 -1.6775651e-08 -389.06389 0 1091799 -389.06389 -389.06389 -1.5994126e-09 -2.9079387e-09 -5.1129415e-10 -1.3790049e-09 -389.06389 0 Loop time of 0.951569 on 1 procs for 909 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055077926 -389.063892373 -389.063892373 Force two-norm initial, final = 0.766644 4.65044e-12 Force max component initial, final = 0.648012 3.51515e-12 Final line search alpha, max atom move = 1 3.51515e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78442 | 0.78442 | 0.78442 | 0.0 | 82.43 Neigh | 0.060227 | 0.060227 | 0.060227 | 0.0 | 6.33 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 2.95 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.09 Other | | 0.07777 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091799 -389.01156 -389.01156 341.99051 295.75206 142.77214 587.44733 -389.01156 0 1091800 -389.01172 -389.01172 -117.12185 -150.81331 -245.78413 45.231874 -389.01172 0 1091900 -389.0215 -389.0215 22.040887 32.863776 10.597045 22.661841 -389.0215 0 1092000 -389.02163 -389.02163 -4.3271378 0.063707164 -6.2761701 -6.7689505 -389.02163 0 1092100 -389.02164 -389.02164 -0.80951037 -3.1088462 2.5533604 -1.8730453 -389.02164 0 1092200 -389.02164 -389.02164 -0.043343066 -0.16778149 0.22535961 -0.18760731 -389.02164 0 1092300 -389.02164 -389.02164 0.01399066 0.030310102 0.00019548341 0.011466394 -389.02164 0 1092400 -389.02164 -389.02164 0.0044134179 -0.0047304783 0.019168492 -0.0011977603 -389.02164 0 1092500 -389.02164 -389.02164 0.035774528 0.023967646 0.050058447 0.03329749 -389.02164 0 1092533 -389.02164 -389.02164 0.014776813 0.015786769 0.014938463 0.013605206 -389.02164 0 Loop time of 0.788266 on 1 procs for 734 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01155513 -389.021638607 -389.021638607 Force two-norm initial, final = 0.845259 3.11702e-05 Force max component initial, final = 0.710081 1.90982e-05 Final line search alpha, max atom move = 1 1.90982e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63631 | 0.63631 | 0.63631 | 0.0 | 80.72 Neigh | 0.06535 | 0.06535 | 0.06535 | 0.0 | 8.29 Comm | 0.024017 | 0.024017 | 0.024017 | 0.0 | 3.05 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.09 Other | | 0.06171 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 143 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092533 -389.03074 -389.03074 -139.63391 -44.342408 -128.13853 -246.4208 -389.03074 0 1092600 -389.032 -389.032 5.0140635 3.3366114 3.6207708 8.0848083 -389.032 0 1092700 -389.03202 -389.03202 -0.94612812 -1.1923187 -1.4584561 -0.18760952 -389.03202 0 1092800 -389.03202 -389.03202 -1.3997494 -0.43977119 -2.2716981 -1.4877789 -389.03202 0 1092900 -389.03203 -389.03203 0.50694361 0.49518245 0.46706649 0.55858188 -389.03203 0 1093000 -389.03203 -389.03203 -0.14752142 0.068009084 -0.10771552 -0.40285783 -389.03203 0 1093100 -389.03203 -389.03203 0.00039239736 0.006430599 -0.002833166 -0.0024202409 -389.03203 0 1093200 -389.03203 -389.03203 5.1857107e-06 6.4560742e-06 1.2664161e-05 -3.5631037e-06 -389.03203 0 1093300 -389.03203 -389.03203 -2.695172e-07 -1.5298969e-06 -4.7012104e-07 1.1914664e-06 -389.03203 0 1093400 -389.03203 -389.03203 5.3164987e-08 7.006662e-08 2.2803871e-08 6.6624469e-08 -389.03203 0 1093424 -389.03203 -389.03203 1.1867203e-08 2.0969369e-08 4.9560977e-09 9.6761435e-09 -389.03203 0 Loop time of 0.889067 on 1 procs for 891 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.030742864 -389.032025866 -389.032025866 Force two-norm initial, final = 0.347315 2.88567e-11 Force max component initial, final = 0.298127 2.53581e-11 Final line search alpha, max atom move = 1 2.53581e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76938 | 0.76938 | 0.76938 | 0.0 | 86.54 Neigh | 0.019316 | 0.019316 | 0.019316 | 0.0 | 2.17 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 2.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.10 Other | | 0.07448 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1093424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093424 -388.99441 -388.99441 335.93522 319.88398 113.74273 574.17893 -388.99441 0 1093500 -389.00339 -389.00339 -5.9796302 -10.879072 0.61564971 -7.6754688 -389.00339 0 1093600 -389.00352 -389.00352 -2.8626263 -3.1995792 -3.8500339 -1.5382657 -389.00352 0 1093700 -389.00354 -389.00354 -6.5867699 -10.125891 -4.2027239 -5.4316953 -389.00354 0 1093800 -389.00356 -389.00356 0.46284684 -1.6114088 2.4355824 0.56436696 -389.00356 0 1093900 -389.00357 -389.00357 -0.089059126 -1.8075053 1.5400559 0.00027198965 -389.00357 0 1094000 -389.00357 -389.00357 0.0024091557 -0.0011003178 0.0054843195 0.0028434655 -389.00357 0 1094100 -389.00357 -389.00357 3.9943333e-05 -0.00015424807 8.5360356e-05 0.00018871771 -389.00357 0 1094200 -389.00357 -389.00357 -6.4040072e-09 -1.7314942e-07 1.7714109e-07 -2.3203693e-08 -389.00357 0 1094295 -389.00357 -389.00357 2.1775194e-09 -2.7137063e-09 2.1852175e-09 7.061047e-09 -389.00357 0 Loop time of 0.874675 on 1 procs for 871 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 = -388.994414462 -389.003574344 -389.003574344 Force two-norm initial, final = 0.833458 1.53145e-11 Force max component initial, final = 0.694418 8.53959e-12 Final line search alpha, max atom move = 1 8.53959e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72738 | 0.72738 | 0.72738 | 0.0 | 83.16 Neigh | 0.050756 | 0.050756 | 0.050756 | 0.0 | 5.80 Comm | 0.025394 | 0.025394 | 0.025394 | 0.0 | 2.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.09 Other | | 0.07019 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 117 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094295 -388.98515 -388.98515 321.26021 332.60089 91.536509 539.64323 -388.98515 0 1094300 -388.98892 -388.98892 -224.40192 -139.59279 -368.30158 -165.31139 -388.98892 0 1094400 -388.99245 -388.99245 21.02328 29.89157 43.171965 -9.9936929 -388.99245 0 1094500 -388.99257 -388.99257 3.8784324 2.847508 4.2590489 4.5287403 -388.99257 0 1094600 -388.99257 -388.99257 0.17345673 0.077071526 0.30977728 0.1335214 -388.99257 0 1094700 -388.99257 -388.99257 0.00010546647 -0.036978364 0.028578844 0.0087159194 -388.99257 0 1094800 -388.99257 -388.99257 7.5470171e-06 7.5413239e-06 6.0635472e-06 9.0361801e-06 -388.99257 0 1094900 -388.99257 -388.99257 -1.7798593e-08 5.4291057e-07 -2.2610826e-07 -3.7019809e-07 -388.99257 0 1095000 -388.99257 -388.99257 3.7405861e-09 -5.5278043e-09 1.7002668e-08 -2.5310525e-10 -388.99257 0 1095040 -388.99257 -388.99257 1.9458543e-09 3.0038695e-09 1.3513961e-09 1.4822972e-09 -388.99257 0 Loop time of 0.769445 on 1 procs for 745 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985146395 -388.992568327 -388.992568327 Force two-norm initial, final = 0.796288 4.97083e-12 Force max component initial, final = 0.65322 3.63823e-12 Final line search alpha, max atom move = 1 3.63823e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63928 | 0.63928 | 0.63928 | 0.0 | 83.08 Neigh | 0.044173 | 0.044173 | 0.044173 | 0.0 | 5.74 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 2.91 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.09 Other | | 0.0628 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 91 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 : 1095040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095040 -388.98923 -388.98923 281.01878 313.00348 66.53639 463.51648 -388.98923 0 1095100 -388.99384 -388.99384 -19.496409 -2.1672777 -33.045282 -23.276666 -388.99384 0 1095200 -388.99415 -388.99415 -1.8203425 -1.7940319 -1.0908806 -2.5761149 -388.99415 0 1095300 -388.99416 -388.99416 0.058839042 0.21402933 -0.094161963 0.056649757 -388.99416 0 1095400 -388.99416 -388.99416 -0.035490742 -0.039210937 0.1591124 -0.22637369 -388.99416 0 1095500 -388.99416 -388.99416 1.2828421e-05 -0.00060900799 0.00017628744 0.00047120581 -388.99416 0 1095600 -388.99416 -388.99416 -1.5122479e-10 1.0824543e-07 9.4526013e-08 -2.0322512e-07 -388.99416 0 1095700 -388.99416 -388.99416 -6.5077554e-09 2.5375281e-09 -1.7532221e-08 -4.5285732e-09 -388.99416 0 1095800 -388.99416 -388.99416 -5.143587e-09 -2.5483728e-08 1.107754e-08 -1.0245726e-09 -388.99416 0 1095871 -388.99416 -388.99416 -1.2764485e-09 -9.4408039e-10 -9.200315e-10 -1.9652335e-09 -388.99416 0 Loop time of 0.819696 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989234211 -388.994156391 -388.994156391 Force two-norm initial, final = 0.69766 3.92014e-12 Force max component initial, final = 0.561515 2.38073e-12 Final line search alpha, max atom move = 1 2.38073e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69432 | 0.69432 | 0.69432 | 0.0 | 84.70 Neigh | 0.033756 | 0.033756 | 0.033756 | 0.0 | 4.12 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.84 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.10 Other | | 0.06737 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 73 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 : 1095871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095871 -388.99952 -388.99952 222.25426 264.95732 41.991063 359.81439 -388.99952 0 1095900 -389.00193 -389.00193 -30.381575 21.455036 -76.147862 -36.451899 -389.00193 0 1096000 -389.00219 -389.00219 1.9757855 2.2117903 1.7682428 1.9473233 -389.00219 0 1096100 -389.0022 -389.0022 0.45810581 0.47422057 0.18826772 0.71182914 -389.0022 0 1096200 -389.0022 -389.0022 0.44377764 0.6034743 0.61563124 0.11222739 -389.0022 0 1096300 -389.0022 -389.0022 -0.023179647 -0.56447119 0.17278865 0.3221436 -389.0022 0 1096400 -389.0022 -389.0022 0.017701308 0.027826643 0.016314599 0.0089626813 -389.0022 0 1096500 -389.0022 -389.0022 -0.0089891061 -0.02310918 5.336787e-05 -0.0039115058 -389.0022 0 1096600 -389.0022 -389.0022 2.1101977e-05 -0.00043397515 -0.00048774813 0.00098502921 -389.0022 0 1096700 -389.0022 -389.0022 -3.7535783e-06 -2.6597881e-06 -5.3783939e-06 -3.2225529e-06 -389.0022 0 1096800 -389.0022 -389.0022 -1.5258343e-08 -2.3108571e-08 -4.0962312e-08 1.8295853e-08 -389.0022 0 1096900 -389.0022 -389.0022 8.2021747e-09 -5.7679361e-09 1.6738776e-08 1.3635684e-08 -389.0022 0 1096931 -389.0022 -389.0022 4.8758236e-09 5.4753045e-09 4.724072e-09 4.4280944e-09 -389.0022 0 Loop time of 1.03392 on 1 procs for 1060 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99952094 -389.002196427 -389.002196427 Force two-norm initial, final = 0.554459 1.0397e-11 Force max component initial, final = 0.436166 6.63894e-12 Final line search alpha, max atom move = 1 6.63894e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89265 | 0.89265 | 0.89265 | 0.0 | 86.34 Neigh | 0.025247 | 0.025247 | 0.025247 | 0.0 | 2.44 Comm | 0.028691 | 0.028691 | 0.028691 | 0.0 | 2.78 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.10 Other | | 0.08605 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1096931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096931 -389.01017 -389.01017 153.89804 197.47357 19.486475 244.73407 -389.01017 0 1097000 -389.01125 -389.01125 -23.905761 -25.549372 -3.4539706 -42.71394 -389.01125 0 1097100 -389.01131 -389.01131 -1.1412957 -1.2141776 -0.71068133 -1.4990283 -389.01131 0 1097200 -389.01131 -389.01131 0.16324733 0.26397594 0.33377203 -0.10800597 -389.01131 0 1097300 -389.01131 -389.01131 1.4886666 1.228218 1.6590084 1.5787734 -389.01131 0 1097400 -389.01131 -389.01131 0.099970418 -0.022384203 0.17929327 0.14300218 -389.01131 0 1097500 -389.01131 -389.01131 0.070577668 0.020879132 0.18067209 0.010181778 -389.01131 0 1097600 -389.01131 -389.01131 0.030950987 0.068797516 0.017729125 0.0063263204 -389.01131 0 1097700 -389.01131 -389.01131 -0.00075660682 -0.00077440333 -0.0046667386 0.0031713215 -389.01131 0 1097800 -389.01131 -389.01131 -2.394686e-05 5.1444691e-05 -0.00022274714 9.9461864e-05 -389.01131 0 1097900 -389.01131 -389.01131 1.2673616e-06 -6.297807e-05 9.5044565e-06 5.7275698e-05 -389.01131 0 1097997 -389.01131 -389.01131 8.7453382e-07 1.0101123e-06 7.3710894e-07 8.7638017e-07 -389.01131 0 Loop time of 1.09945 on 1 procs for 1066 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010169111 -389.011311759 -389.011311759 Force two-norm initial, final = 0.388455 1.8671e-09 Force max component initial, final = 0.296803 1.2252e-09 Final line search alpha, max atom move = 1 1.2252e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92706 | 0.92706 | 0.92706 | 0.0 | 84.32 Neigh | 0.047616 | 0.047616 | 0.047616 | 0.0 | 4.33 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 2.86 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.10 Other | | 0.09202 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097997 -389.01747 -389.01747 82.26709 119.14776 -0.78349321 128.437 -389.01747 0 1098000 -389.01749 -389.01749 31.944829 32.144266 30.324999 33.365221 -389.01749 0 1098100 -389.01776 -389.01776 -0.35264825 -0.90312214 -0.42845234 0.27362974 -389.01776 0 1098200 -389.01776 -389.01776 0.030828787 0.25969353 -0.15078236 -0.01642481 -389.01776 0 1098300 -389.01776 -389.01776 0.026808542 -0.071999162 0.051103201 0.10132159 -389.01776 0 1098400 -389.01776 -389.01776 0.00030254932 0.00062385874 0.0010820071 -0.00079821791 -389.01776 0 1098500 -389.01776 -389.01776 0.00032302144 0.00027614171 0.00051888777 0.00017403484 -389.01776 0 1098600 -389.01776 -389.01776 6.0500893e-07 6.901036e-06 -6.3462221e-06 1.2602129e-06 -389.01776 0 1098700 -389.01776 -389.01776 8.7101727e-08 6.9550976e-08 6.7003007e-08 1.247512e-07 -389.01776 0 1098800 -389.01776 -389.01776 -1.0126328e-09 -4.7128708e-09 -2.2428052e-09 3.9177777e-09 -389.01776 0 1098865 -389.01776 -389.01776 -3.5713881e-09 -7.2477577e-09 -1.6612733e-09 -1.8051331e-09 -389.01776 0 Loop time of 0.86965 on 1 procs for 868 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 = -389.017466812 -389.017764815 -389.017764815 Force two-norm initial, final = 0.215474 9.3772e-12 Force max component initial, final = 0.15581 8.79285e-12 Final line search alpha, max atom move = 1 8.79285e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74983 | 0.74983 | 0.74983 | 0.0 | 86.22 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 2.53 Comm | 0.023758 | 0.023758 | 0.023758 | 0.0 | 2.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.10 Other | | 0.07306 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1098865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098865 -389.01951 -389.01951 10.832574 36.939341 -19.158481 14.716863 -389.01951 0 1098900 -389.01951 -389.01951 0.30000374 0.014225328 0.28182428 0.60396162 -389.01951 0 1099000 -389.01952 -389.01952 0.68966004 0.34393687 0.99614156 0.72890168 -389.01952 0 1099100 -389.01952 -389.01952 0.18301618 0.31251337 -0.085340605 0.32187577 -389.01952 0 1099200 -389.01952 -389.01952 0.21604278 0.40849553 0.081028058 0.15860475 -389.01952 0 1099300 -389.01952 -389.01952 0.0055561888 -0.00060703062 0.007377174 0.009898423 -389.01952 0 1099400 -389.01952 -389.01952 2.6829368e-05 6.6755735e-05 2.211669e-05 -8.3843223e-06 -389.01952 0 1099420 -389.01952 -389.01952 -7.527999e-07 -1.166096e-07 -7.248386e-06 5.106596e-06 -389.01952 0 Loop time of 0.529678 on 1 procs for 555 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 = -389.019510935 -389.019515361 -389.019515361 Force two-norm initial, final = 0.0536497 1.10909e-08 Force max component initial, final = 0.0448187 8.79504e-09 Final line search alpha, max atom move = 1 8.79504e-09 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46856 | 0.46856 | 0.46856 | 0.0 | 88.46 Neigh | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.33 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 2.67 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.10 Other | | 0.04459 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 1099420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099420 -389.01599 -389.01599 -58.483575 -44.766575 -36.648688 -94.035461 -389.01599 0 1099500 -389.01616 -389.01616 -0.0049689028 0.11967115 -0.33912302 0.20454517 -389.01616 0 1099600 -389.01616 -389.01616 0.027808874 -0.017740007 0.041311393 0.059855235 -389.01616 0 1099700 -389.01616 -389.01616 -0.00018214124 -0.00018802152 -0.00029094598 -6.7456222e-05 -389.01616 0 1099800 -389.01616 -389.01616 -1.949642e-07 -7.4988853e-07 6.9072199e-07 -5.2572605e-07 -389.01616 0 1099900 -389.01616 -389.01616 1.5872393e-07 2.8113413e-07 1.859293e-07 9.1083733e-09 -389.01616 0 1099927 -389.01616 -389.01616 -1.1154916e-08 -5.74287e-09 -1.3305488e-08 -1.4416391e-08 -389.01616 0 Loop time of 0.527032 on 1 procs for 507 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015990539 -389.01616387 -389.01616387 Force two-norm initial, final = 0.136815 2.97144e-11 Force max component initial, final = 0.114096 1.74917e-11 Final line search alpha, max atom move = 1 1.74917e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.452 | 0.452 | 0.452 | 0.0 | 85.76 Neigh | 0.015019 | 0.015019 | 0.015019 | 0.0 | 2.85 Comm | 0.015186 | 0.015186 | 0.015186 | 0.0 | 2.88 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.09 Other | | 0.04423 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1099927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099927 -389.0081 -389.0081 -126.3288 -124.44817 -54.424806 -200.11342 -389.0081 0 1100000 -389.00889 -389.00889 8.9688249 11.83182 3.4484477 11.626207 -389.00889 0 1100100 -389.00891 -389.00891 1.5331971 0.39413112 2.9122655 1.2931947 -389.00891 0 1100200 -389.00891 -389.00891 0.070840723 0.075287604 0.065150684 0.07208388 -389.00891 0 1100300 -389.00891 -389.00891 0.042934287 0.030243112 0.060186608 0.03837314 -389.00891 0 1100400 -389.00891 -389.00891 2.4425443e-05 2.3050458e-05 1.8655851e-05 3.157002e-05 -389.00891 0 1100500 -389.00891 -389.00891 1.0885866e-07 1.1579979e-07 1.0216641e-07 1.0860977e-07 -389.00891 0 1100504 -389.00891 -389.00891 1.4776456e-08 1.7640792e-08 7.6678686e-09 1.9020708e-08 -389.00891 0 Loop time of 0.585347 on 1 procs for 577 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008098457 -389.008907999 -389.008907999 Force two-norm initial, final = 0.299241 7.06722e-11 Force max component initial, final = 0.242776 2.30755e-11 Final line search alpha, max atom move = 1 2.30755e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50306 | 0.50306 | 0.50306 | 0.0 | 85.94 Neigh | 0.016455 | 0.016455 | 0.016455 | 0.0 | 2.81 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 2.88 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.10 Other | | 0.04831 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 1100504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100504 -388.99862 -388.99862 -192.24344 -198.05015 -72.793654 -305.88652 -388.99862 0 1100600 -389.00064 -389.00064 -1.9095189 0.22645004 -4.5907699 -1.3642368 -389.00064 0 1100700 -389.00064 -389.00064 0.46166563 0.47767713 0.61724006 0.2900797 -389.00064 0 1100800 -389.00064 -389.00064 0.13321706 0.35008614 -0.021605867 0.071170914 -389.00064 0 1100900 -389.00064 -389.00064 0.0033374832 0.0035792928 -0.0088932904 0.015326447 -389.00064 0 1101000 -389.00064 -389.00064 0.0051538741 0.026119255 -0.035407337 0.024749704 -389.00064 0 1101100 -389.00064 -389.00064 0.0010532297 0.00065463078 0.0016258902 0.00087916824 -389.00064 0 1101200 -389.00064 -389.00064 6.3413373e-05 4.2170511e-05 -6.1233313e-05 0.00020930292 -389.00064 0 1101300 -389.00064 -389.00064 -1.0355488e-08 3.9617044e-08 5.2202683e-08 -1.2288619e-07 -389.00064 0 1101379 -389.00064 -389.00064 2.273389e-10 8.7297664e-10 5.7791533e-09 -5.9701132e-09 -389.00064 0 Loop time of 0.883428 on 1 procs for 875 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998624943 -389.000641953 -389.000641953 Force two-norm initial, final = 0.459717 1.7037e-11 Force max component initial, final = 0.371007 7.24098e-12 Final line search alpha, max atom move = 1 7.24098e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75605 | 0.75605 | 0.75605 | 0.0 | 85.58 Neigh | 0.028145 | 0.028145 | 0.028145 | 0.0 | 3.19 Comm | 0.024746 | 0.024746 | 0.024746 | 0.0 | 2.80 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.09 Other | | 0.07351 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1101379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101379 -388.99217 -388.99217 -256.02044 -262.16299 -92.646403 -413.25192 -388.99217 0 1101400 -388.99552 -388.99552 -14.850605 -40.360681 -45.895285 41.704151 -388.99552 0 1101500 -388.99612 -388.99612 -1.0904861 -1.0362652 -0.68302149 -1.5521715 -388.99612 0 1101600 -388.99613 -388.99613 -0.428808 -0.093285335 -0.77922333 -0.41391534 -388.99613 0 1101700 -388.99613 -388.99613 -0.60461215 -1.2210148 0.0033291815 -0.59615087 -388.99613 0 1101800 -388.99613 -388.99613 0.098796752 0.05748761 0.11857091 0.12033173 -388.99613 0 1101900 -388.99613 -388.99613 0.12004349 -0.063453383 0.21223495 0.21134889 -388.99613 0 1102000 -388.99613 -388.99613 0.05959654 0.032506608 0.076968656 0.069314354 -388.99613 0 1102100 -388.99613 -388.99613 0.069634291 0.067379884 0.06837518 0.073147809 -388.99613 0 1102160 -388.99613 -388.99613 7.1164449e-05 0.00037600775 0.0012221687 -0.0013846831 -388.99613 0 Loop time of 0.769617 on 1 procs for 781 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 = -388.992165879 -388.996131409 -388.996131409 Force two-norm initial, final = 0.616461 3.68769e-06 Force max component initial, final = 0.501027 1.67877e-06 Final line search alpha, max atom move = 1 1.67877e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 85.43 Neigh | 0.026305 | 0.026305 | 0.026305 | 0.0 | 3.42 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 2.80 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.10 Other | | 0.06336 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1102160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102160 -388.9952 -388.9952 -316.18063 -312.51451 -114.68302 -521.34437 -388.9952 0 1102200 -389.00117 -389.00117 78.50028 215.55063 30.085442 -10.135235 -389.00117 0 1102300 -389.00191 -389.00191 -13.347755 -33.407638 0.032722511 -6.6683487 -389.00191 0 1102400 -389.00192 -389.00192 -0.57396742 -0.5709799 -0.91360182 -0.23732053 -389.00192 0 1102500 -389.00193 -389.00193 -0.80022671 -1.2974478 -0.14779747 -0.95543482 -389.00193 0 1102600 -389.00193 -389.00193 -0.078207006 -0.06687505 -0.073517175 -0.094228792 -389.00193 0 1102700 -389.00193 -389.00193 0.052459314 0.05417325 0.047192879 0.056011814 -389.00193 0 1102800 -389.00193 -389.00193 -8.3412847e-06 -8.1126833e-06 -4.140955e-05 2.4498379e-05 -389.00193 0 1102900 -389.00193 -389.00193 6.7424852e-06 -1.1099662e-05 2.5130107e-05 6.1970113e-06 -389.00193 0 1103000 -389.00193 -389.00193 1.1830342e-09 2.202966e-09 -1.9353357e-09 3.2814725e-09 -389.00193 0 1103100 -389.00193 -389.00193 2.1914735e-08 1.1408095e-08 2.4477964e-08 2.9858146e-08 -389.00193 0 1103104 -389.00193 -389.00193 1.1341696e-09 4.3143769e-09 -2.8171682e-09 1.9053002e-09 -389.00193 0 Loop time of 0.935236 on 1 procs for 944 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995202296 -389.001926313 -389.001926313 Force two-norm initial, final = 0.766124 9.52647e-12 Force max component initial, final = 0.631711 5.22439e-12 Final line search alpha, max atom move = 1 5.22439e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79102 | 0.79102 | 0.79102 | 0.0 | 84.58 Neigh | 0.042201 | 0.042201 | 0.042201 | 0.0 | 4.51 Comm | 0.026214 | 0.026214 | 0.026214 | 0.0 | 2.80 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.11 Other | | 0.07463 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 98 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 : 1103104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103104 -389.01545 -389.01545 -366.21286 -341.40962 -137.02116 -620.20779 -389.01545 0 1103200 -389.02499 -389.02499 -0.62930904 -3.938391 8.5660361 -6.5155721 -389.02499 0 1103300 -389.0252 -389.0252 0.56352247 0.55623489 0.5693311 0.56500143 -389.0252 0 1103400 -389.0252 -389.0252 -0.082082198 0.010897689 -0.11629004 -0.14085424 -389.0252 0 1103500 -389.0252 -389.0252 -0.025333306 -0.026129936 -0.022600281 -0.0272697 -389.0252 0 1103600 -389.0252 -389.0252 0.00044659711 -0.00389902 0.005099722 0.00013908933 -389.0252 0 1103700 -389.0252 -389.0252 -3.6913991e-07 -9.4478174e-07 3.7750625e-06 -3.9377005e-06 -389.0252 0 1103800 -389.0252 -389.0252 -2.0472999e-08 -3.8305648e-08 2.2485089e-10 -2.33382e-08 -389.0252 0 1103897 -389.0252 -389.0252 -4.2767954e-09 -2.7180646e-09 -9.5192113e-09 -5.9311042e-10 -389.0252 0 Loop time of 0.829673 on 1 procs for 793 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 = -389.015450455 -389.025200315 -389.025200315 Force two-norm initial, final = 0.894005 1.37588e-11 Force max component initial, final = 0.750919 1.15129e-11 Final line search alpha, max atom move = 1 1.15129e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69345 | 0.69345 | 0.69345 | 0.0 | 83.58 Neigh | 0.042728 | 0.042728 | 0.042728 | 0.0 | 5.15 Comm | 0.024603 | 0.024603 | 0.024603 | 0.0 | 2.97 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.09 Other | | 0.06801 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 88 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 : 1103897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103897 -389.05903 -389.05903 -394.65344 -339.79182 -154.41567 -689.75281 -389.05903 0 1103900 -389.05966 -389.05966 474.13803 449.97851 257.13152 715.30407 -389.05966 0 1104000 -389.07044 -389.07044 -21.881342 -13.451174 -29.877862 -22.31499 -389.07044 0 1104100 -389.07069 -389.07069 -0.31442721 0.053311647 0.026437468 -1.0230308 -389.07069 0 1104200 -389.07069 -389.07069 0.28553118 -0.079751245 1.3080468 -0.37170204 -389.07069 0 1104300 -389.07069 -389.07069 -0.0040481958 -0.005072729 -0.002802883 -0.0042689754 -389.07069 0 1104400 -389.07069 -389.07069 -1.3076893e-05 -0.00012690475 -3.8197194e-06 9.1493791e-05 -389.07069 0 1104500 -389.07069 -389.07069 -1.4283738e-07 -7.0290644e-08 -1.5616513e-06 1.2034298e-06 -389.07069 0 1104600 -389.07069 -389.07069 1.2535088e-10 1.1341934e-10 1.1128387e-09 -8.502054e-10 -389.07069 0 1104606 -389.07069 -389.07069 7.373863e-10 -3.0321754e-09 1.7169355e-09 3.5273987e-09 -389.07069 0 Loop time of 0.747263 on 1 procs for 709 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059025229 -389.070694051 -389.070694051 Force two-norm initial, final = 0.973477 1.248e-11 Force max component initial, final = 0.834333 4.26706e-12 Final line search alpha, max atom move = 1 4.26706e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62542 | 0.62542 | 0.62542 | 0.0 | 83.69 Neigh | 0.038328 | 0.038328 | 0.038328 | 0.0 | 5.13 Comm | 0.021138 | 0.021138 | 0.021138 | 0.0 | 2.83 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.09 Other | | 0.06152 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 80 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 : 1104606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104606 -389.12611 -389.12611 -393.28748 -305.06812 -161.75577 -713.03853 -389.12611 0 1104700 -389.13724 -389.13724 -12.840608 22.736349 -46.411586 -14.846586 -389.13724 0 1104800 -389.13754 -389.13754 -0.44045413 -5.3036752 -2.9302389 6.9125517 -389.13754 0 1104900 -389.13754 -389.13754 0.064494725 0.028248941 0.1783669 -0.013131668 -389.13754 0 1105000 -389.13754 -389.13754 0.026386092 0.028060718 0.06442555 -0.013327993 -389.13754 0 1105100 -389.13754 -389.13754 0.00018545133 0.0037693615 -0.00019697756 -0.0030160299 -389.13754 0 1105136 -389.13754 -389.13754 0.0054363501 0.0048987342 0.0061130066 0.0052973095 -389.13754 0 Loop time of 0.554862 on 1 procs for 530 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.126114682 -389.13754265 -389.13754265 Force two-norm initial, final = 0.984528 1.14579e-05 Force max component initial, final = 0.861632 7.37944e-06 Final line search alpha, max atom move = 1 7.37944e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46078 | 0.46078 | 0.46078 | 0.0 | 83.04 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 6.10 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 2.85 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04379 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 77 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 : 1105136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105136 -389.2096 -389.2096 -363.32923 -247.41788 -156.44778 -686.12203 -389.2096 0 1105200 -389.21822 -389.21822 -29.08918 27.106467 -101.13608 -13.237929 -389.21822 0 1105300 -389.21899 -389.21899 -1.8401124 2.4738791 -6.5739757 -1.4202407 -389.21899 0 1105400 -389.219 -389.219 1.4766483 1.7982551 0.85619773 1.775492 -389.219 0 1105500 -389.219 -389.219 -0.28509295 0.30003774 -0.31593652 -0.83938007 -389.219 0 1105600 -389.219 -389.219 0.10484626 -0.1694316 0.25025733 0.23371305 -389.219 0 1105700 -389.219 -389.219 0.17926726 0.33741384 0.046660745 0.1537272 -389.219 0 1105800 -389.219 -389.219 0.052829487 0.11129216 -0.023034787 0.070231085 -389.219 0 1105900 -389.219 -389.219 -0.060813077 0.00090781644 -0.06171213 -0.12163492 -389.219 0 1106000 -389.219 -389.219 -0.0071739917 -0.0067933256 -0.0081134768 -0.0066151728 -389.219 0 1106100 -389.219 -389.219 -6.8710876e-06 -5.5825717e-06 -9.814534e-06 -5.2161572e-06 -389.219 0 1106200 -389.219 -389.219 5.4984755e-08 -1.352148e-07 2.250922e-07 7.5076866e-08 -389.219 0 1106258 -389.219 -389.219 -2.7523542e-08 -2.8063904e-08 -3.5884148e-08 -1.8622575e-08 -389.219 0 Loop time of 1.177 on 1 procs for 1122 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209603355 -389.21900199 -389.21900199 Force two-norm initial, final = 0.927651 7.19098e-11 Force max component initial, final = 0.828327 4.32855e-11 Final line search alpha, max atom move = 1 4.32855e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99725 | 0.99725 | 0.99725 | 0.0 | 84.73 Neigh | 0.048728 | 0.048728 | 0.048728 | 0.0 | 4.14 Comm | 0.033313 | 0.033313 | 0.033313 | 0.0 | 2.83 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.09 Other | | 0.09638 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1106258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106258 -389.29838 -389.29838 -314.64119 -184.69715 -139.90154 -619.32489 -389.29838 0 1106300 -389.30435 -389.30435 -14.254658 13.139986 -32.619203 -23.284756 -389.30435 0 1106400 -389.30509 -389.30509 33.682467 22.842449 16.361745 61.843206 -389.30509 0 1106500 -389.30512 -389.30512 -0.078967773 0.63733775 -0.31896794 -0.55527313 -389.30512 0 1106600 -389.30512 -389.30512 -0.10347536 0.24294325 -0.19866158 -0.35470776 -389.30512 0 1106700 -389.30512 -389.30512 -0.0544064 -0.058550871 -0.057775775 -0.046892554 -389.30512 0 1106800 -389.30512 -389.30512 4.8150548e-06 -2.5040456e-05 5.7931619e-05 -1.8445999e-05 -389.30512 0 1106900 -389.30512 -389.30512 5.7264972e-06 1.1392719e-06 9.6033866e-06 6.436833e-06 -389.30512 0 1106901 -389.30512 -389.30512 1.9012678e-08 3.9925775e-08 -1.2176354e-07 1.388758e-07 -389.30512 0 Loop time of 0.703459 on 1 procs for 643 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 = -389.298384367 -389.305117193 -389.305117193 Force two-norm initial, final = 0.822134 1.19083e-09 Force max component initial, final = 0.747095 2.80392e-10 Final line search alpha, max atom move = 1 2.80392e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56499 | 0.56499 | 0.56499 | 0.0 | 80.32 Neigh | 0.061203 | 0.061203 | 0.061203 | 0.0 | 8.70 Comm | 0.021381 | 0.021381 | 0.021381 | 0.0 | 3.04 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.10 Other | | 0.05503 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 122 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106901 -389.38154 -389.38154 -258.57067 -132.1649 -115.65572 -527.8914 -389.38154 0 1107000 -389.38577 -389.38577 -1.8123515 -9.6918762 -4.4430315 8.6978531 -389.38577 0 1107100 -389.38583 -389.38583 -1.1684752 1.1746533 -1.7143799 -2.965699 -389.38583 0 1107200 -389.38583 -389.38583 -0.088661381 -0.10102529 -0.11029352 -0.05466534 -389.38583 0 1107300 -389.38583 -389.38583 0.0033231432 0.01055263 0.00026327281 -0.00084647366 -389.38583 0 1107400 -389.38583 -389.38583 0.066567189 0.050252536 0.068376448 0.081072582 -389.38583 0 1107500 -389.38583 -389.38583 0.0076452876 0.0062647207 0.0085395484 0.0081315936 -389.38583 0 1107600 -389.38583 -389.38583 0.00197679 0.0015376847 0.011682917 -0.0072902312 -389.38583 0 1107610 -389.38583 -389.38583 8.2677835e-05 -0.00036893974 0.000498077 0.00011889624 -389.38583 0 Loop time of 0.747551 on 1 procs for 709 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381537965 -389.385828055 -389.385828055 Force two-norm initial, final = 0.69065 4.51253e-06 Force max component initial, final = 0.636405 1.1432e-06 Final line search alpha, max atom move = 1 1.1432e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6133 | 0.6133 | 0.6133 | 0.0 | 82.04 Neigh | 0.053128 | 0.053128 | 0.053128 | 0.0 | 7.11 Comm | 0.021942 | 0.021942 | 0.021942 | 0.0 | 2.94 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.09 Other | | 0.05838 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107610 -389.45058 -389.45058 -203.45819 -98.251503 -87.548643 -424.57442 -389.45058 0 1107700 -389.45295 -389.45295 -32.023295 -29.864842 -45.873907 -20.331135 -389.45295 0 1107800 -389.45299 -389.45299 -0.71126945 -1.2229506 -0.11980932 -0.79104837 -389.45299 0 1107900 -389.45299 -389.45299 -0.68088778 -1.9222596 0.20457475 -0.3249785 -389.45299 0 1108000 -389.45299 -389.45299 0.026061632 0.01476058 0.067658345 -0.0042340291 -389.45299 0 1108100 -389.45299 -389.45299 -0.0054697535 -0.011055045 0.0097735378 -0.015127753 -389.45299 0 1108187 -389.45299 -389.45299 8.4668598e-05 -0.00026322133 0.00070539826 -0.00018817113 -389.45299 0 Loop time of 0.630534 on 1 procs for 577 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450577512 -389.452992824 -389.452992824 Force two-norm initial, final = 0.550067 9.53405e-07 Force max component initial, final = 0.511614 8.49695e-07 Final line search alpha, max atom move = 1 8.49695e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51023 | 0.51023 | 0.51023 | 0.0 | 80.92 Neigh | 0.051236 | 0.051236 | 0.051236 | 0.0 | 8.13 Comm | 0.019163 | 0.019163 | 0.019163 | 0.0 | 3.04 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.04924 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 104 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 : 1108187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108187 -389.50002 -389.50002 -149.82229 -78.409948 -58.537544 -312.51937 -389.50002 0 1108200 -389.50081 -389.50081 -15.778384 -1.5206333 -3.3074091 -42.507111 -389.50081 0 1108300 -389.50114 -389.50114 0.23244923 1.1965214 -0.15213477 -0.34703893 -389.50114 0 1108400 -389.50114 -389.50114 0.31220767 0.14050112 0.37303643 0.42308546 -389.50114 0 1108500 -389.50114 -389.50114 0.24607562 0.29802234 0.2169878 0.22321673 -389.50114 0 1108600 -389.50114 -389.50114 0.13221478 0.14675458 0.14821128 0.10167848 -389.50114 0 1108700 -389.50114 -389.50114 -0.067616324 -0.060098782 -0.052948134 -0.089802055 -389.50114 0 1108800 -389.50114 -389.50114 2.4154603e-05 -3.4565052e-05 3.7451687e-05 6.9577173e-05 -389.50114 0 1108900 -389.50114 -389.50114 -2.0500103e-05 -8.9427781e-06 -2.4828822e-05 -2.7728708e-05 -389.50114 0 1108971 -389.50114 -389.50114 5.5186503e-09 -1.8276752e-08 2.3002857e-08 1.1829845e-08 -389.50114 0 Loop time of 0.792725 on 1 procs for 784 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500019967 -389.501142851 -389.501142851 Force two-norm initial, final = 0.403351 1.0408e-10 Force max component initial, final = 0.376461 2.77016e-11 Final line search alpha, max atom move = 1 2.77016e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68069 | 0.68069 | 0.68069 | 0.0 | 85.87 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 2.94 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 2.81 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.09 Other | | 0.0655 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1108971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108971 -389.52714 -389.52714 -96.252983 -61.253215 -31.029064 -196.47667 -389.52714 0 1109000 -389.52744 -389.52744 5.365341 3.1649615 7.7248434 5.2062181 -389.52744 0 1109100 -389.52749 -389.52749 0.037032985 0.17642965 0.18388376 -0.24921446 -389.52749 0 1109200 -389.52749 -389.52749 -0.64437695 -1.2570583 -0.86385922 0.18778665 -389.52749 0 1109281 -389.52749 -389.52749 -0.025166766 -0.065798941 0.010372055 -0.020073413 -389.52749 0 Loop time of 0.328106 on 1 procs for 310 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.527135265 -389.527494974 -389.527494974 Force two-norm initial, final = 0.254519 8.42221e-05 Force max component initial, final = 0.236621 7.92295e-05 Final line search alpha, max atom move = 1 7.92295e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26969 | 0.26969 | 0.26969 | 0.0 | 82.20 Neigh | 0.022219 | 0.022219 | 0.022219 | 0.0 | 6.77 Comm | 0.0099969 | 0.0099969 | 0.0099969 | 0.0 | 3.05 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.09 Other | | 0.02585 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1109281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109281 -389.53181 -389.53181 -40.176033 -35.552569 -6.411242 -78.564287 -389.53181 0 1109300 -389.53184 -389.53184 -1.1516754 -2.5600218 0.27723898 -1.1722434 -389.53184 0 1109400 -389.53185 -389.53185 0.64576797 0.79861736 0.55494039 0.58374617 -389.53185 0 1109500 -389.53185 -389.53185 0.15691399 -0.04012817 0.20242988 0.30844026 -389.53185 0 1109600 -389.53185 -389.53185 0.25711771 0.28800387 0.24132177 0.2420275 -389.53185 0 1109700 -389.53185 -389.53185 -0.0034829737 -0.0022216708 -0.003291206 -0.0049360444 -389.53185 0 1109800 -389.53185 -389.53185 0.0077469117 0.0073594419 0.008280346 0.0076009473 -389.53185 0 1109900 -389.53185 -389.53185 -8.9581309e-06 -3.0790383e-05 3.6614477e-05 -3.2698487e-05 -389.53185 0 1110000 -389.53185 -389.53185 -6.2407801e-08 -4.7999809e-08 -4.3658303e-08 -9.5565292e-08 -389.53185 0 1110100 -389.53185 -389.53185 -3.5989271e-09 -2.0580328e-08 2.935939e-08 -1.9575843e-08 -389.53185 0 1110135 -389.53185 -389.53185 1.1140022e-09 2.9541444e-09 7.4583792e-10 -3.5797566e-10 -389.53185 0 Loop time of 0.819806 on 1 procs for 854 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531810734 -389.531846152 -389.531846152 Force two-norm initial, final = 0.104551 6.27533e-12 Force max component initial, final = 0.0946033 3.55707e-12 Final line search alpha, max atom move = 1 3.55707e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72374 | 0.72374 | 0.72374 | 0.0 | 88.28 Neigh | 0.0051961 | 0.0051961 | 0.0051961 | 0.0 | 0.63 Comm | 0.021817 | 0.021817 | 0.021817 | 0.0 | 2.66 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.12 Other | | 0.0679 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1110135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110135 -389.51616 -389.51616 15.90553 -1.0722363 13.461946 35.32688 -389.51616 0 1110200 -389.51622 -389.51622 1.0862321 1.4721926 0.73893802 1.0475656 -389.51622 0 1110300 -389.51622 -389.51622 0.62164754 0.19238289 0.83115333 0.84140639 -389.51622 0 1110400 -389.51622 -389.51622 0.1163496 -0.15815394 0.257092 0.25011072 -389.51622 0 1110500 -389.51622 -389.51622 0.013088392 0.064421439 -0.022343732 -0.0028125326 -389.51622 0 1110600 -389.51622 -389.51622 0.016779749 0.01605246 0.052719556 -0.018432769 -389.51622 0 1110672 -389.51622 -389.51622 0.00012097455 0.00022910604 8.29666e-05 5.0850993e-05 -389.51622 0 Loop time of 0.531664 on 1 procs for 537 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516156198 -389.51622045 -389.51622045 Force two-norm initial, final = 0.0537037 3.33364e-07 Force max component initial, final = 0.0425365 2.75876e-07 Final line search alpha, max atom move = 1 2.75876e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46883 | 0.46883 | 0.46883 | 0.0 | 88.18 Neigh | 0.0031166 | 0.0031166 | 0.0031166 | 0.0 | 0.59 Comm | 0.014173 | 0.014173 | 0.014173 | 0.0 | 2.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.0449 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1110672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110672 -389.48411 -389.48411 66.990259 35.443614 27.007981 138.51918 -389.48411 0 1110700 -389.48443 -389.48443 3.494031 3.6489204 3.0715435 3.7616289 -389.48443 0 1110800 -389.48445 -389.48445 -0.0068947094 0.064778051 0.031995991 -0.11745817 -389.48445 0 1110900 -389.48445 -389.48445 -0.0034281872 0.0056893118 0.001299126 -0.017273 -389.48445 0 1111000 -389.48445 -389.48445 -0.0033156409 -0.093375799 -0.075321757 0.15875063 -389.48445 0 1111100 -389.48445 -389.48445 0.010681331 0.0042585396 0.019061385 0.008724067 -389.48445 0 1111200 -389.48445 -389.48445 1.4254984e-05 1.4022847e-05 1.8099953e-05 1.0642152e-05 -389.48445 0 1111228 -389.48445 -389.48445 1.2120635e-07 -3.5751673e-08 1.4857816e-06 -1.0864109e-06 -389.48445 0 Loop time of 0.561001 on 1 procs for 556 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484105806 -389.484447668 -389.484447668 Force two-norm initial, final = 0.183815 4.81331e-09 Force max component initial, final = 0.166793 1.78931e-09 Final line search alpha, max atom move = 1 1.78931e-09 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48068 | 0.48068 | 0.48068 | 0.0 | 85.68 Neigh | 0.018337 | 0.018337 | 0.018337 | 0.0 | 3.27 Comm | 0.015469 | 0.015469 | 0.015469 | 0.0 | 2.76 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.09 Other | | 0.04588 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1111228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111228 -389.44083 -389.44083 109.89769 69.606825 34.301073 225.78518 -389.44083 0 1111300 -389.44157 -389.44157 -7.2354257 -5.083107 -18.007044 1.3838739 -389.44157 0 1111400 -389.44158 -389.44158 0.010467432 0.0032941496 -0.11228269 0.14039083 -389.44158 0 1111500 -389.44158 -389.44158 -0.20329335 -0.21798999 -0.22403828 -0.16785177 -389.44158 0 1111600 -389.44158 -389.44158 -0.086859912 -0.022074033 -0.20761293 -0.030892768 -389.44158 0 1111700 -389.44158 -389.44158 -3.3715425e-06 -3.5840637e-05 3.2218413e-05 -6.4924037e-06 -389.44158 0 1111800 -389.44158 -389.44158 -1.2434517e-08 1.9025194e-08 -3.2409961e-08 -2.3918784e-08 -389.44158 0 1111876 -389.44158 -389.44158 2.0085093e-09 -3.4591395e-10 6.3434826e-09 2.7959123e-11 -389.44158 0 Loop time of 0.624306 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 = -389.440829599 -389.441579572 -389.441579572 Force two-norm initial, final = 0.297404 1.04393e-11 Force max component initial, final = 0.2719 7.64109e-12 Final line search alpha, max atom move = 1 7.64109e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53375 | 0.53375 | 0.53375 | 0.0 | 85.49 Neigh | 0.022256 | 0.022256 | 0.022256 | 0.0 | 3.56 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 2.79 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.09 Other | | 0.05019 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1111876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111876 -389.39205 -389.39205 142.88704 98.676511 36.715496 293.26911 -389.39205 0 1111900 -389.393 -389.393 -16.26965 -62.619187 37.985483 -24.175246 -389.393 0 1112000 -389.39321 -389.39321 -0.2156767 0.56737277 -0.68964795 -0.52475491 -389.39321 0 1112100 -389.39321 -389.39321 -0.011764127 0.043035899 -0.052725205 -0.025603075 -389.39321 0 1112200 -389.39321 -389.39321 -0.00067550085 -0.00096703744 -0.0011481705 8.8705373e-05 -389.39321 0 1112300 -389.39321 -389.39321 0.00022281847 0.00021602475 0.00023263881 0.00021979183 -389.39321 0 1112339 -389.39321 -389.39321 -8.8001523e-07 -6.8020526e-07 -1.1013305e-06 -8.5850992e-07 -389.39321 0 Loop time of 0.474532 on 1 procs for 463 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392047252 -389.393214122 -389.393214122 Force two-norm initial, final = 0.385695 3.18775e-09 Force max component initial, final = 0.353227 1.327e-09 Final line search alpha, max atom move = 1 1.327e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39971 | 0.39971 | 0.39971 | 0.0 | 84.23 Neigh | 0.022482 | 0.022482 | 0.022482 | 0.0 | 4.74 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.87 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.09 Other | | 0.03814 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1112339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112339 -389.34334 -389.34334 165.48345 120.57908 36.24633 339.62493 -389.34334 0 1112400 -389.34475 -389.34475 -1.063365 -0.52301075 -0.87934956 -1.7877348 -389.34475 0 1112500 -389.34482 -389.34482 -1.4162276 0.46041426 -3.8862131 -0.82288384 -389.34482 0 1112600 -389.34482 -389.34482 -1.1929484 -1.5799508 -0.30990505 -1.6889893 -389.34482 0 1112700 -389.34482 -389.34482 -0.24612731 -0.48835097 -0.5111308 0.26109982 -389.34482 0 1112800 -389.34483 -389.34483 -0.11875375 -0.2165298 -0.11396454 -0.025766917 -389.34483 0 1112900 -389.34483 -389.34483 0.00051733135 0.0045327795 -0.0038869407 0.00090615517 -389.34483 0 1113000 -389.34483 -389.34483 0.00044040092 0.00064773091 0.0004321718 0.00024130005 -389.34483 0 1113100 -389.34483 -389.34483 -8.2302885e-06 -7.8452211e-06 -8.2007822e-06 -8.6448624e-06 -389.34483 0 1113200 -389.34483 -389.34483 -7.0908456e-08 -6.0791021e-08 -5.0451904e-08 -1.0148244e-07 -389.34483 0 1113300 -389.34483 -389.34483 -2.192645e-09 -1.3446422e-09 -6.5088933e-09 1.2756004e-09 -389.34483 0 1113327 -389.34483 -389.34483 9.7935652e-09 7.6016983e-09 1.632257e-08 5.4564272e-09 -389.34483 0 Loop time of 1.01193 on 1 procs for 988 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 = -389.343341801 -389.344825221 -389.344825221 Force two-norm initial, final = 0.446333 2.28e-11 Force max component initial, final = 0.409156 1.96737e-11 Final line search alpha, max atom move = 1 1.96737e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86245 | 0.86245 | 0.86245 | 0.0 | 85.23 Neigh | 0.033652 | 0.033652 | 0.033652 | 0.0 | 3.33 Comm | 0.02854 | 0.02854 | 0.02854 | 0.0 | 2.82 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.10 Other | | 0.08611 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1113327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113327 -389.29952 -389.29952 176.01093 132.03467 34.131971 361.86613 -389.29952 0 1113400 -389.30106 -389.30106 -21.930523 -27.904984 -20.361363 -17.525222 -389.30106 0 1113500 -389.30112 -389.30112 0.88159285 0.83187668 0.73319498 1.0797069 -389.30112 0 1113600 -389.30112 -389.30112 0.063842092 -0.32232473 0.22385836 0.28999264 -389.30112 0 1113700 -389.30112 -389.30112 0.014857192 0.02769408 0.00067604559 0.016201451 -389.30112 0 1113800 -389.30112 -389.30112 0.0010437092 0.0014201574 0.0011132206 0.00059774944 -389.30112 0 1113900 -389.30112 -389.30112 9.6991386e-06 8.2455601e-06 8.1581502e-06 1.2693705e-05 -389.30112 0 1114000 -389.30112 -389.30112 4.6457389e-06 2.9656549e-06 5.3690422e-06 5.6025196e-06 -389.30112 0 1114100 -389.30112 -389.30112 -6.3587539e-08 -2.270688e-08 -6.9520456e-08 -9.8535282e-08 -389.30112 0 1114177 -389.30112 -389.30112 5.7588714e-09 2.3662052e-08 -6.5965283e-09 2.1108991e-10 -389.30112 0 Loop time of 0.888715 on 1 procs for 850 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299520869 -389.301118554 -389.301118554 Force two-norm initial, final = 0.474716 2.97002e-11 Force max component initial, final = 0.436075 2.8521e-11 Final line search alpha, max atom move = 1 2.8521e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75119 | 0.75119 | 0.75119 | 0.0 | 84.53 Neigh | 0.038149 | 0.038149 | 0.038149 | 0.0 | 4.29 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 2.95 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.07222 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1114177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114177 -389.26405 -389.26405 172.63339 129.28774 31.280007 357.33244 -389.26405 0 1114200 -389.26516 -389.26516 1.6024917 -1.8113578 8.9029111 -2.2840781 -389.26516 0 1114300 -389.26548 -389.26548 -1.0936521 -1.1219077 -0.79185513 -1.3671935 -389.26548 0 1114400 -389.2655 -389.2655 -0.38504402 -0.38373049 -0.35633571 -0.41506587 -389.2655 0 1114500 -389.2655 -389.2655 0.0043546687 0.0011182172 0.0087793139 0.003166475 -389.2655 0 1114600 -389.2655 -389.2655 -0.0023800646 -0.0027920699 -0.0026291712 -0.0017189526 -389.2655 0 1114700 -389.2655 -389.2655 -8.1606051e-06 -7.2732263e-06 -1.6037208e-05 -1.171381e-06 -389.2655 0 1114800 -389.2655 -389.2655 -2.175366e-06 -2.0501887e-06 -9.4577288e-07 -3.5301363e-06 -389.2655 0 1114900 -389.2655 -389.2655 -2.9227833e-09 -2.3048004e-09 -7.5323459e-09 1.0687965e-09 -389.2655 0 1114949 -389.2655 -389.2655 1.3699452e-08 1.0132703e-08 1.5660848e-08 1.5304803e-08 -389.2655 0 Loop time of 0.786621 on 1 procs for 772 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264050605 -389.265500643 -389.265500643 Force two-norm initial, final = 0.466434 2.99698e-11 Force max component initial, final = 0.430748 1.88888e-11 Final line search alpha, max atom move = 1 1.88888e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6674 | 0.6674 | 0.6674 | 0.0 | 84.84 Neigh | 0.031071 | 0.031071 | 0.031071 | 0.0 | 3.95 Comm | 0.02333 | 0.02333 | 0.02333 | 0.0 | 2.97 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.09 Other | | 0.06394 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1114949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114949 -389.23876 -389.23876 154.09453 109.05736 28.048296 325.17795 -389.23876 0 1115000 -389.23974 -389.23974 -4.6587248 -16.499274 3.4339255 -0.91082599 -389.23974 0 1115100 -389.23983 -389.23983 1.4193192 2.8163069 1.9684541 -0.52680337 -389.23983 0 1115200 -389.23983 -389.23983 1.0645487 1.1657042 -0.098573948 2.126516 -389.23983 0 1115300 -389.23983 -389.23983 0.69069353 0.39511536 1.0064989 0.6704663 -389.23983 0 1115400 -389.23983 -389.23983 0.10349825 0.12071945 0.081557034 0.10821826 -389.23983 0 1115500 -389.23983 -389.23983 0.00077407097 0.00082036715 0.00075144147 0.00075040431 -389.23983 0 1115600 -389.23983 -389.23983 0.00014669717 0.00012650264 0.00017958688 0.00013400198 -389.23983 0 1115692 -389.23983 -389.23983 6.4961408e-07 1.5137696e-06 1.2490548e-06 -8.139821e-07 -389.23983 0 Loop time of 0.775279 on 1 procs for 743 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 = -389.238762141 -389.239834084 -389.239834084 Force two-norm initial, final = 0.419532 3.5705e-09 Force max component initial, final = 0.392112 1.82575e-09 Final line search alpha, max atom move = 1 1.82575e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6566 | 0.6566 | 0.6566 | 0.0 | 84.69 Neigh | 0.031245 | 0.031245 | 0.031245 | 0.0 | 4.03 Comm | 0.022433 | 0.022433 | 0.022433 | 0.0 | 2.89 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.09 Other | | 0.06416 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1115692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115692 -389.22401 -389.22401 123.16054 72.879443 25.249717 271.35247 -389.22401 0 1115700 -389.22432 -389.22432 24.829221 18.651614 19.83325 36.002801 -389.22432 0 1115800 -389.22463 -389.22463 -0.70692588 -2.8000785 2.1362515 -1.4569506 -389.22463 0 1115900 -389.22463 -389.22463 0.0204274 0.049333428 -0.12046086 0.13240963 -389.22463 0 1116000 -389.22463 -389.22463 0.0038837575 -0.024553111 -0.013156745 0.049361128 -389.22463 0 1116100 -389.22463 -389.22463 -0.012554812 0.012734229 -0.026885197 -0.023513468 -389.22463 0 1116200 -389.22463 -389.22463 -0.00074308304 -0.0009093254 -0.00042657046 -0.00089335326 -389.22463 0 1116300 -389.22463 -389.22463 -4.6954468e-05 -3.7417449e-05 -5.5915872e-05 -4.7530083e-05 -389.22463 0 1116400 -389.22463 -389.22463 3.6044168e-09 4.8587808e-07 -3.4406258e-07 -1.3100225e-07 -389.22463 0 1116472 -389.22463 -389.22463 1.1443471e-09 1.7998096e-09 -1.5583137e-09 3.1915453e-09 -389.22463 0 Loop time of 0.810834 on 1 procs for 780 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224011183 -389.224628841 -389.224628841 Force two-norm initial, final = 0.342674 1.26427e-11 Force max component initial, final = 0.327302 3.84917e-12 Final line search alpha, max atom move = 1 3.84917e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69361 | 0.69361 | 0.69361 | 0.0 | 85.54 Neigh | 0.023823 | 0.023823 | 0.023823 | 0.0 | 2.94 Comm | 0.0226 | 0.0226 | 0.0226 | 0.0 | 2.79 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.09 Other | | 0.06989 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 49 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 : 1116472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116472 -389.21934 -389.21934 85.688758 27.956849 24.565364 204.54406 -389.21934 0 1116500 -389.21955 -389.21955 3.1900589 4.7857707 -0.062764195 4.8471701 -389.21955 0 1116600 -389.2196 -389.2196 2.8053136 3.3392245 3.1316704 1.9450459 -389.2196 0 1116700 -389.2196 -389.2196 0.69967267 0.57767191 0.37853272 1.1428134 -389.2196 0 1116800 -389.2196 -389.2196 0.13810663 -0.065944637 0.20037126 0.27989326 -389.2196 0 1116900 -389.2196 -389.2196 0.0010914688 0.018210134 -0.00794901 -0.0069867182 -389.2196 0 1117000 -389.2196 -389.2196 2.2324783e-05 1.3546372e-05 2.1495402e-05 3.1932574e-05 -389.2196 0 1117100 -389.2196 -389.2196 1.2854344e-07 7.6516014e-07 4.7568078e-07 -8.552106e-07 -389.2196 0 1117200 -389.2196 -389.2196 1.4191389e-08 6.3491803e-08 -4.7259362e-08 2.6341726e-08 -389.2196 0 1117300 -389.2196 -389.2196 2.3747493e-10 -1.8334793e-09 -4.5668247e-09 7.1127288e-09 -389.2196 0 1117304 -389.2196 -389.2196 4.5392573e-10 -3.5368898e-10 -2.5172814e-10 1.9671943e-09 -389.2196 0 Loop time of 0.851039 on 1 procs for 832 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 = -389.219340214 -389.219602441 -389.219602441 Force two-norm initial, final = 0.251878 2.9703e-12 Force max component initial, final = 0.246775 2.37311e-12 Final line search alpha, max atom move = 1 2.37311e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73311 | 0.73311 | 0.73311 | 0.0 | 86.14 Neigh | 0.020517 | 0.020517 | 0.020517 | 0.0 | 2.41 Comm | 0.023633 | 0.023633 | 0.023633 | 0.0 | 2.78 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.10 Other | | 0.07275 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1117304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117304 -389.22404 -389.22404 45.883367 -19.290841 25.645708 131.29523 -389.22404 0 1117400 -389.22415 -389.22415 2.4435262 3.1749524 -1.880952 6.0365781 -389.22415 0 1117500 -389.22415 -389.22415 0.28022999 0.27758645 0.77688275 -0.21377923 -389.22415 0 1117600 -389.22415 -389.22415 0.051323056 -0.3118665 0.35926362 0.10657205 -389.22415 0 1117700 -389.22415 -389.22415 0.016027234 0.032351041 0.024787141 -0.0090564799 -389.22415 0 1117800 -389.22415 -389.22415 -0.0092272392 -0.01009991 -0.0068079027 -0.010773905 -389.22415 0 1117877 -389.22415 -389.22415 -3.0219885e-05 0.00089680887 0.0013720149 -0.0023594834 -389.22415 0 Loop time of 0.564851 on 1 procs for 573 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224042256 -389.22414733 -389.22414733 Force two-norm initial, final = 0.165272 3.95505e-06 Force max component initial, final = 0.158427 2.84682e-06 Final line search alpha, max atom move = 1 2.84682e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48499 | 0.48499 | 0.48499 | 0.0 | 85.86 Neigh | 0.015794 | 0.015794 | 0.015794 | 0.0 | 2.80 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 2.81 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.04756 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1117877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117877 -389.23731 -389.23731 8.181298 -61.795148 28.173982 58.16506 -389.23731 0 1117900 -389.23746 -389.23746 3.8292888 -0.84130303 6.3555697 5.9735999 -389.23746 0 1118000 -389.23746 -389.23746 0.24977971 0.20406125 0.14933988 0.395938 -389.23746 0 1118100 -389.23746 -389.23746 0.11835121 0.10411984 -0.012479734 0.26341352 -389.23746 0 1118200 -389.23746 -389.23746 0.18150609 0.035992915 0.14732601 0.36119936 -389.23746 0 1118300 -389.23746 -389.23746 -0.0037883745 -0.0038172298 -0.003750643 -0.0037972508 -389.23746 0 1118304 -389.23746 -389.23746 0.023464764 0.026486289 0.02223967 0.021668331 -389.23746 0 Loop time of 0.421916 on 1 procs for 427 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.237314104 -389.237464936 -389.237464936 Force two-norm initial, final = 0.116649 4.94869e-05 Force max component initial, final = 0.0745702 3.19657e-05 Final line search alpha, max atom move = 1 3.19657e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36585 | 0.36585 | 0.36585 | 0.0 | 86.71 Neigh | 0.0078089 | 0.0078089 | 0.0078089 | 0.0 | 1.85 Comm | 0.011486 | 0.011486 | 0.011486 | 0.0 | 2.72 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.10 Other | | 0.03625 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1118304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118304 -389.25811 -389.25811 -24.626565 -95.221496 30.823643 -9.4818426 -389.25811 0 1118400 -389.25844 -389.25844 -0.4288723 -0.52272364 -1.178854 0.41496077 -389.25844 0 1118500 -389.25844 -389.25844 0.040445134 0.1712705 0.034654221 -0.084589315 -389.25844 0 1118600 -389.25844 -389.25844 -0.005386306 -0.056720111 0.00013068059 0.040430513 -389.25844 0 1118700 -389.25844 -389.25844 0.0046933377 -0.027458923 0.012079912 0.029459024 -389.25844 0 1118800 -389.25844 -389.25844 0.00013719729 0.00051804878 -0.00011618462 9.7277042e-06 -389.25844 0 1118900 -389.25844 -389.25844 1.356923e-05 1.3267217e-05 1.4003745e-05 1.3436728e-05 -389.25844 0 1119000 -389.25844 -389.25844 1.1711232e-06 1.2730819e-06 1.0496568e-06 1.1906308e-06 -389.25844 0 1119051 -389.25844 -389.25844 -5.2116983e-08 -6.068861e-08 2.7614665e-08 -1.23277e-07 -389.25844 0 Loop time of 0.717191 on 1 procs for 747 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258114697 -389.258437185 -389.258437185 Force two-norm initial, final = 0.135617 1.83503e-10 Force max component initial, final = 0.114906 1.48753e-10 Final line search alpha, max atom move = 1 1.48753e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62839 | 0.62839 | 0.62839 | 0.0 | 87.62 Neigh | 0.0061581 | 0.0061581 | 0.0061581 | 0.0 | 0.86 Comm | 0.019384 | 0.019384 | 0.019384 | 0.0 | 2.70 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.10 Other | | 0.06243 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1119051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119051 -389.28488 -389.28488 -50.875303 -117.37728 32.364401 -67.613035 -389.28488 0 1119100 -389.28537 -389.28537 5.1738733 5.7569068 2.2416141 7.523099 -389.28537 0 1119200 -389.28538 -389.28538 2.1554234 2.8882645 0.014263477 3.5637421 -389.28538 0 1119300 -389.28538 -389.28538 1.373783 0.41778677 1.760065 1.9434973 -389.28538 0 1119400 -389.28538 -389.28538 1.2350907 0.33468971 1.4778793 1.8927031 -389.28538 0 1119500 -389.28539 -389.28539 -0.051878862 -0.049871522 -0.051231021 -0.054534044 -389.28539 0 1119600 -389.28539 -389.28539 -0.00097097223 -0.003377307 -0.0013216187 0.001786009 -389.28539 0 1119700 -389.28539 -389.28539 -4.9191983e-05 0.0002611375 0.00010208794 -0.00051080139 -389.28539 0 1119800 -389.28539 -389.28539 7.3928787e-06 4.2486513e-07 1.2147255e-05 9.6065162e-06 -389.28539 0 1119900 -389.28539 -389.28539 3.848792e-09 1.2165424e-08 -2.0597904e-09 1.4407426e-09 -389.28539 0 1120000 -389.28539 -389.28539 -1.8241909e-09 1.2113733e-10 -3.0922405e-09 -2.5014696e-09 -389.28539 0 1120035 -389.28539 -389.28539 1.2368231e-09 6.3991511e-09 -2.4130672e-09 -2.756147e-10 -389.28539 0 Loop time of 0.97487 on 1 procs for 984 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284876725 -389.285387011 -389.285387011 Force two-norm initial, final = 0.182668 8.68687e-12 Force max component initial, final = 0.141632 7.72189e-12 Final line search alpha, max atom move = 1 7.72189e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85739 | 0.85739 | 0.85739 | 0.0 | 87.95 Neigh | 0.0049548 | 0.0049548 | 0.0049548 | 0.0 | 0.51 Comm | 0.02676 | 0.02676 | 0.02676 | 0.0 | 2.74 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.10 Other | | 0.0842 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 10 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 : 1120035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120035 -389.31523 -389.31523 -68.500705 -126.31683 32.516358 -111.70164 -389.31523 0 1120100 -389.31584 -389.31584 6.7602045 8.3596456 -1.1169453 13.037913 -389.31584 0 1120200 -389.31585 -389.31585 -2.3034951 -2.7579136 -0.95831802 -3.1942535 -389.31585 0 1120300 -389.31585 -389.31585 -0.20560176 0.036790871 -0.036431902 -0.61716426 -389.31585 0 1120400 -389.31585 -389.31585 -0.0049132315 -0.087991709 0.049028124 0.024223891 -389.31585 0 1120500 -389.31585 -389.31585 -4.9094095e-05 0.00033939039 -0.00046041616 -2.6256512e-05 -389.31585 0 1120600 -389.31585 -389.31585 -9.9010303e-06 -8.337547e-06 -7.5762857e-06 -1.3789258e-05 -389.31585 0 1120700 -389.31585 -389.31585 3.3170552e-08 -1.353248e-08 7.176445e-08 4.1279687e-08 -389.31585 0 1120800 -389.31585 -389.31585 -4.3288744e-09 -4.6346931e-09 -5.297721e-09 -3.0542091e-09 -389.31585 0 1120807 -389.31585 -389.31585 -1.3864825e-08 3.0200127e-09 -1.6976787e-08 -2.7637702e-08 -389.31585 0 Loop time of 0.76643 on 1 procs for 772 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315234659 -389.31585209 -389.31585209 Force two-norm initial, final = 0.220522 3.94258e-11 Force max component initial, final = 0.152401 3.33444e-11 Final line search alpha, max atom move = 1 3.33444e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6491 | 0.6491 | 0.6491 | 0.0 | 84.69 Neigh | 0.031362 | 0.031362 | 0.031362 | 0.0 | 4.09 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 2.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.10 Other | | 0.06318 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1120807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120807 -389.34596 -389.34596 -75.039928 -120.16292 31.649384 -136.60625 -389.34596 0 1120900 -389.34655 -389.34655 -0.81072511 -0.94930256 -0.44480095 -1.0380718 -389.34655 0 1121000 -389.34655 -389.34655 -0.071873184 -0.063267459 0.31873973 -0.47109182 -389.34655 0 1121100 -389.34655 -389.34655 -0.0011722906 -0.0020703596 -0.00079377308 -0.00065273917 -389.34655 0 1121200 -389.34655 -389.34655 -1.4830346e-05 -2.6775933e-05 -2.6133577e-05 8.4184705e-06 -389.34655 0 1121300 -389.34655 -389.34655 5.5793567e-09 2.6652135e-08 -2.1783739e-08 1.1869675e-08 -389.34655 0 1121347 -389.34655 -389.34655 4.119933e-09 -8.2626713e-09 1.9646433e-08 9.7603712e-10 -389.34655 0 Loop time of 0.552486 on 1 procs for 540 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345960886 -389.346550393 -389.346550393 Force two-norm initial, final = 0.23392 2.61144e-11 Force max component initial, final = 0.164792 2.36933e-11 Final line search alpha, max atom move = 1 2.36933e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47364 | 0.47364 | 0.47364 | 0.0 | 85.73 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 2.73 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 2.80 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.09 Other | | 0.04772 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1121347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121347 -389.37312 -389.37312 -70.793369 -101.58292 30.584607 -141.3818 -389.37312 0 1121400 -389.37354 -389.37354 -20.058991 -11.792889 -22.557055 -25.827028 -389.37354 0 1121500 -389.37356 -389.37356 0.52035254 0.25964591 0.3121243 0.98928739 -389.37356 0 1121600 -389.37356 -389.37356 -0.26723869 -0.26237705 -0.29051501 -0.248824 -389.37356 0 1121700 -389.37356 -389.37356 0.031048743 0.13374885 -0.02962906 -0.010973565 -389.37356 0 1121800 -389.37356 -389.37356 4.8011788e-07 -2.7849521e-05 -0.00011228812 0.000141578 -389.37356 0 1121900 -389.37356 -389.37356 -4.3550359e-06 1.714324e-05 -1.948846e-05 -1.0719887e-05 -389.37356 0 1122000 -389.37356 -389.37356 -5.9173086e-09 -3.4136631e-08 -3.74822e-08 5.3866905e-08 -389.37356 0 1122100 -389.37356 -389.37356 -1.5092573e-11 -6.6185805e-10 3.9432495e-09 -3.3266692e-09 -389.37356 0 1122126 -389.37356 -389.37356 7.0446895e-10 2.6479515e-09 1.4434426e-09 -1.9779872e-09 -389.37356 0 Loop time of 0.781383 on 1 procs for 779 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373121033 -389.373562049 -389.373562049 Force two-norm initial, final = 0.221232 5.45585e-12 Force max component initial, final = 0.170528 3.19372e-12 Final line search alpha, max atom move = 1 3.19372e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67281 | 0.67281 | 0.67281 | 0.0 | 86.10 Neigh | 0.018998 | 0.018998 | 0.018998 | 0.0 | 2.43 Comm | 0.022079 | 0.022079 | 0.022079 | 0.0 | 2.83 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.09 Other | | 0.06661 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 37 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 : 1122126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122126 -389.39245 -389.39245 -56.558312 -75.052384 31.416401 -126.03895 -389.39245 0 1122200 -389.39268 -389.39268 1.3735148 1.3404067 1.4308012 1.3493366 -389.39268 0 1122300 -389.39269 -389.39269 0.30170146 0.14338739 0.31982104 0.44189593 -389.39269 0 1122358 -389.39269 -389.39269 0.0072703209 0.00044510567 0.010869161 0.010496696 -389.39269 0 Loop time of 0.230152 on 1 procs for 232 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392450536 -389.39268579 -389.39268579 Force two-norm initial, final = 0.185142 2.04846e-05 Force max component initial, final = 0.152003 1.31055e-05 Final line search alpha, max atom move = 1 1.31055e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19588 | 0.19588 | 0.19588 | 0.0 | 85.11 Neigh | 0.0080588 | 0.0080588 | 0.0080588 | 0.0 | 3.50 Comm | 0.0065491 | 0.0065491 | 0.0065491 | 0.0 | 2.85 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.10 Other | | 0.01941 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1122358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122358 -389.39985 -389.39985 -33.194922 -45.924013 37.382285 -91.043037 -389.39985 0 1122400 -389.39991 -389.39991 -1.7209333 3.2915946 -8.4742619 0.019867373 -389.39991 0 1122500 -389.39992 -389.39992 0.19582591 -0.47866662 0.88100883 0.18513553 -389.39992 0 1122600 -389.39992 -389.39992 0.17430958 0.03323598 0.23756256 0.2521302 -389.39992 0 1122700 -389.39992 -389.39992 0.58322655 0.45750295 0.78081065 0.51136606 -389.39992 0 1122800 -389.39992 -389.39992 0.029820624 0.026010699 0.034104919 0.029346253 -389.39992 0 1122900 -389.39992 -389.39992 -3.2442935e-06 1.5275621e-05 -7.7700267e-06 -1.7238475e-05 -389.39992 0 1123000 -389.39992 -389.39992 -1.5795223e-05 -5.4910675e-06 -1.8951563e-05 -2.294304e-05 -389.39992 0 1123100 -389.39992 -389.39992 -4.6968188e-09 -5.5810216e-09 2.9008276e-08 -3.7517711e-08 -389.39992 0 1123187 -389.39992 -389.39992 9.8491411e-09 -2.8562556e-09 -6.4606069e-09 3.8864286e-08 -389.39992 0 Loop time of 0.816319 on 1 procs for 829 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399850696 -389.399915732 -389.399915732 Force two-norm initial, final = 0.131735 5.12442e-11 Force max component initial, final = 0.109786 4.68679e-11 Final line search alpha, max atom move = 1 4.68679e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71361 | 0.71361 | 0.71361 | 0.0 | 87.42 Neigh | 0.0090747 | 0.0090747 | 0.0090747 | 0.0 | 1.11 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 2.72 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.11 Other | | 0.07039 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1123187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123187 -389.39198 -389.39198 -4.0914494 -21.900572 48.379126 -38.752903 -389.39198 0 1123200 -389.39201 -389.39201 -0.4991157 -1.0105758 -0.35487069 -0.13190063 -389.39201 0 1123300 -389.39202 -389.39202 -0.011447233 0.020776715 -0.006499265 -0.048619149 -389.39202 0 1123400 -389.39202 -389.39202 -0.0010255889 -0.0013352691 -0.00043048377 -0.001311014 -389.39202 0 1123472 -389.39202 -389.39202 -0.00037734445 -0.000799613 -0.00017553432 -0.00015688603 -389.39202 0 Loop time of 0.289629 on 1 procs for 285 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39197683 -389.392015869 -389.392015869 Force two-norm initial, final = 0.0823778 1.04434e-06 Force max component initial, final = 0.0583356 9.64206e-07 Final line search alpha, max atom move = 1 9.64206e-07 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25129 | 0.25129 | 0.25129 | 0.0 | 86.76 Neigh | 0.0046906 | 0.0046906 | 0.0046906 | 0.0 | 1.62 Comm | 0.0080662 | 0.0080662 | 0.0080662 | 0.0 | 2.79 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.10 Other | | 0.02525 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1123472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123472 -389.36688 -389.36688 29.997661 -3.3273343 63.738988 29.581329 -389.36688 0 1123500 -389.36714 -389.36714 -0.52457252 0.14971806 -0.73810654 -0.98532909 -389.36714 0 1123600 -389.36714 -389.36714 0.081491984 0.044526619 0.10169507 0.098254261 -389.36714 0 1123700 -389.36714 -389.36714 0.025075855 0.030263979 0.0227965 0.022167087 -389.36714 0 1123762 -389.36714 -389.36714 0.00018489772 0.0016194422 -0.00045739851 -0.00060735052 -389.36714 0 Loop time of 0.271096 on 1 procs for 290 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36687557 -389.367143053 -389.367143053 Force two-norm initial, final = 0.102455 2.24694e-06 Force max component initial, final = 0.0768563 1.95296e-06 Final line search alpha, max atom move = 1 1.95296e-06 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23664 | 0.23664 | 0.23664 | 0.0 | 87.29 Neigh | 0.0031154 | 0.0031154 | 0.0031154 | 0.0 | 1.15 Comm | 0.0077472 | 0.0077472 | 0.0077472 | 0.0 | 2.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.09 Other | | 0.02328 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 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 : 1123762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123762 -389.32453 -389.32453 71.893283 18.378909 82.056871 115.24407 -389.32453 0 1123800 -389.32538 -389.32538 3.1323862 1.367027 4.7077834 3.3223483 -389.32538 0 1123900 -389.32541 -389.32541 0.031247696 0.010096062 0.14640631 -0.06275928 -389.32541 0 1124000 -389.32541 -389.32541 0.044411433 0.20268964 -0.075824479 0.0063691414 -389.32541 0 1124100 -389.32541 -389.32541 0.043950808 0.017678046 0.047280463 0.066893915 -389.32541 0 1124200 -389.32541 -389.32541 -0.0054916514 -0.007797333 -0.0048443762 -0.0038332451 -389.32541 0 1124300 -389.32541 -389.32541 -2.3136724e-06 0.00097397047 -0.0012092514 0.00022833996 -389.32541 0 1124400 -389.32541 -389.32541 1.5002462e-07 -3.0094323e-05 3.5861219e-05 -5.3168221e-06 -389.32541 0 1124500 -389.32541 -389.32541 -5.1771174e-08 -5.2561502e-08 -3.5930387e-08 -6.6821634e-08 -389.32541 0 1124591 -389.32541 -389.32541 7.6663462e-10 4.1393622e-09 -6.2056732e-10 -1.218891e-09 -389.32541 0 Loop time of 0.782405 on 1 procs for 829 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324533596 -389.325407275 -389.325407275 Force two-norm initial, final = 0.196865 7.15201e-12 Force max component initial, final = 0.13897 4.99279e-12 Final line search alpha, max atom move = 1 4.99279e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68373 | 0.68373 | 0.68373 | 0.0 | 87.39 Neigh | 0.010022 | 0.010022 | 0.010022 | 0.0 | 1.28 Comm | 0.020992 | 0.020992 | 0.020992 | 0.0 | 2.68 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.06678 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1124591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124591 -389.26728 -389.26728 123.53375 54.527181 101.19736 214.87669 -389.26728 0 1124600 -389.26884 -389.26884 -104.30315 58.065798 -178.16997 -192.80528 -389.26884 0 1124700 -389.26925 -389.26925 -7.6293144 -11.6202 -7.2068733 -4.06087 -389.26925 0 1124800 -389.26926 -389.26926 0.74580615 0.88377604 0.3038166 1.0498258 -389.26926 0 1124900 -389.26926 -389.26926 1.1457549 0.37389059 0.96291483 2.1004591 -389.26926 0 1125000 -389.26926 -389.26926 0.021864618 0.046144558 0.037615035 -0.01816574 -389.26926 0 1125100 -389.26926 -389.26926 -0.10770961 -0.12979316 -0.094782831 -0.098552844 -389.26926 0 1125200 -389.26926 -389.26926 -0.00083363515 -0.00031563033 -0.0023474379 0.00016216276 -389.26926 0 1125300 -389.26926 -389.26926 -9.2087822e-06 -4.1050133e-05 0.00016899714 -0.00015557335 -389.26926 0 1125400 -389.26926 -389.26926 1.8479879e-07 1.4484557e-06 -9.1826214e-07 2.420286e-08 -389.26926 0 1125452 -389.26926 -389.26926 -2.1204092e-08 3.6849346e-08 -1.4868285e-07 4.8221224e-08 -389.26926 0 Loop time of 0.854951 on 1 procs for 861 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26727855 -389.269261344 -389.269261344 Force two-norm initial, final = 0.323298 1.97244e-10 Force max component initial, final = 0.259153 1.79346e-10 Final line search alpha, max atom move = 1 1.79346e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72181 | 0.72181 | 0.72181 | 0.0 | 84.43 Neigh | 0.035299 | 0.035299 | 0.035299 | 0.0 | 4.13 Comm | 0.024282 | 0.024282 | 0.024282 | 0.0 | 2.84 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.10 Other | | 0.07253 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1125452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125452 -389.20017 -389.20017 181.04478 104.20623 118.38254 320.54557 -389.20017 0 1125500 -389.20369 -389.20369 -1.0238081 7.0596098 -8.2356112 -1.895423 -389.20369 0 1125600 -389.20381 -389.20381 0.057043283 -0.84799177 0.54701193 0.47210969 -389.20381 0 1125700 -389.20382 -389.20382 -0.020085022 -0.0062340433 -0.098887653 0.044866628 -389.20382 0 1125800 -389.20382 -389.20382 -0.0021592615 0.010887495 0.011715762 -0.029081042 -389.20382 0 1125900 -389.20382 -389.20382 -0.00020620999 -0.0016014923 0.00095861693 2.4245389e-05 -389.20382 0 1125975 -389.20382 -389.20382 4.9361164e-07 9.22424e-06 2.3212874e-05 -3.095628e-05 -389.20382 0 Loop time of 0.516912 on 1 procs for 523 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200169267 -389.203815969 -389.203815969 Force two-norm initial, final = 0.463668 4.84242e-08 Force max component initial, final = 0.386698 3.73442e-08 Final line search alpha, max atom move = 1 3.73442e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44401 | 0.44401 | 0.44401 | 0.0 | 85.90 Neigh | 0.014123 | 0.014123 | 0.014123 | 0.0 | 2.73 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 2.83 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.10 Other | | 0.04353 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1125975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125975 -389.1308 -389.1308 238.60631 163.17824 130.48472 422.15598 -389.1308 0 1126000 -389.13565 -389.13565 -31.327548 -4.6581009 -33.690505 -55.634036 -389.13565 0 1126100 -389.13648 -389.13648 10.012069 11.584411 10.97782 7.4739761 -389.13648 0 1126200 -389.13655 -389.13655 1.5541446 2.0818287 0.77565315 1.804952 -389.13655 0 1126300 -389.13655 -389.13655 0.23490141 0.46502887 0.38074395 -0.14106858 -389.13655 0 1126400 -389.13655 -389.13655 0.12096422 0.19104135 5.2523754e-05 0.1717988 -389.13655 0 1126444 -389.13655 -389.13655 0.039426205 0.065118099 0.021642528 0.031517987 -389.13655 0 Loop time of 0.532263 on 1 procs for 469 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.130796056 -389.136546893 -389.136546893 Force two-norm initial, final = 0.602842 9.87691e-05 Force max component initial, final = 0.509486 7.8642e-05 Final line search alpha, max atom move = 1 7.8642e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42358 | 0.42358 | 0.42358 | 0.0 | 79.58 Neigh | 0.049052 | 0.049052 | 0.049052 | 0.0 | 9.22 Comm | 0.016573 | 0.016573 | 0.016573 | 0.0 | 3.11 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.09 Other | | 0.04247 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 105 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 : 1126444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126444 -389.06823 -389.06823 289.20388 225.62024 134.53165 507.45975 -389.06823 0 1126500 -389.0757 -389.0757 -22.661633 -8.6502292 -28.70362 -30.631049 -389.0757 0 1126600 -389.07611 -389.07611 -0.69647394 -0.5719274 -0.70224345 -0.81525096 -389.07611 0 1126700 -389.07611 -389.07611 -0.47837906 -0.6615175 -1.1827268 0.40910711 -389.07611 0 1126800 -389.07611 -389.07611 -5.3100424 -5.456452 -4.7250072 -5.7486679 -389.07611 0 1126900 -389.07612 -389.07612 0.23258475 0.24866111 0.22729259 0.22180055 -389.07612 0 1127000 -389.07612 -389.07612 -0.025088958 -0.2736683 0.081966002 0.11643543 -389.07612 0 1127100 -389.07612 -389.07612 0.00029334515 0.00020405722 0.00022067306 0.00045530518 -389.07612 0 1127200 -389.07612 -389.07612 3.5467111e-05 6.5014719e-05 8.5570204e-06 3.2829592e-05 -389.07612 0 1127300 -389.07612 -389.07612 -2.3084253e-08 -4.3590072e-08 -4.4959593e-08 1.9296907e-08 -389.07612 0 1127334 -389.07612 -389.07612 1.8293508e-09 7.7152264e-09 6.6935811e-09 -8.9207551e-09 -389.07612 0 Loop time of 0.881549 on 1 procs for 890 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068226217 -389.076115448 -389.076115448 Force two-norm initial, final = 0.723951 1.72396e-11 Force max component initial, final = 0.612786 1.07721e-11 Final line search alpha, max atom move = 1 1.07721e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74556 | 0.74556 | 0.74556 | 0.0 | 84.57 Neigh | 0.037879 | 0.037879 | 0.037879 | 0.0 | 4.30 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 2.84 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.09 Other | | 0.07203 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 89 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 : 1127334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127334 -389.02088 -389.02088 324.21728 281.99849 128.47622 562.17713 -389.02088 0 1127400 -389.02962 -389.02962 6.6690579 10.960364 11.571996 -2.5251864 -389.02962 0 1127500 -389.03016 -389.03016 8.725788 11.356134 7.8180756 7.0031541 -389.03016 0 1127600 -389.03016 -389.03016 -4.9477472 -3.8942404 -5.8516854 -5.0973158 -389.03016 0 1127700 -389.03016 -389.03016 -0.21782343 -0.30852829 -0.20184315 -0.14309884 -389.03016 0 1127800 -389.03016 -389.03016 -0.21223362 -0.21026162 -0.43066145 0.0042221994 -389.03016 0 1127900 -389.03017 -389.03017 -0.11998387 -0.12993433 -0.10106421 -0.12895307 -389.03017 0 1128000 -389.03017 -389.03017 -0.081147058 0.027525086 -0.18254924 -0.088417018 -389.03017 0 1128100 -389.03017 -389.03017 -0.0036654621 -0.0097779433 0.0082692597 -0.0094877029 -389.03017 0 1128200 -389.03017 -389.03017 -1.8018475e-05 -0.00026011027 0.00032845799 -0.00012240314 -389.03017 0 1128207 -389.03017 -389.03017 0.00066265428 0.00053323761 0.00063867089 0.00081605433 -389.03017 0 Loop time of 0.937809 on 1 procs for 873 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020883577 -389.030165095 -389.030165095 Force two-norm initial, final = 0.806917 1.43941e-06 Force max component initial, final = 0.679356 9.86134e-07 Final line search alpha, max atom move = 1 9.86134e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77015 | 0.77015 | 0.77015 | 0.0 | 82.12 Neigh | 0.063233 | 0.063233 | 0.063233 | 0.0 | 6.74 Comm | 0.027869 | 0.027869 | 0.027869 | 0.0 | 2.97 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.09 Other | | 0.07554 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 143 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128207 -389.04289 -389.04289 -158.99955 -51.611124 -142.96842 -282.4191 -389.04289 0 1128300 -389.04454 -389.04454 0.1787463 11.36198 9.2281527 -20.053893 -389.04454 0 1128400 -389.04458 -389.04458 1.4354045 -1.185448 2.8566867 2.6349748 -389.04458 0 1128500 -389.04458 -389.04458 0.34394189 0.63529127 0.0634094 0.33312501 -389.04458 0 1128600 -389.04458 -389.04458 -0.0084830306 -0.0040355379 0.010994703 -0.032408257 -389.04458 0 1128700 -389.04458 -389.04458 0.036819125 0.045572873 0.032648746 0.032235756 -389.04458 0 1128763 -389.04458 -389.04458 -0.0010256916 -0.0013058306 0.0015494149 -0.0033206591 -389.04458 0 Loop time of 0.57881 on 1 procs for 556 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042886584 -389.044577818 -389.044577818 Force two-norm initial, final = 0.396204 4.9355e-06 Force max component initial, final = 0.341575 4.01633e-06 Final line search alpha, max atom move = 1 4.01633e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48441 | 0.48441 | 0.48441 | 0.0 | 83.69 Neigh | 0.029326 | 0.029326 | 0.029326 | 0.0 | 5.07 Comm | 0.016625 | 0.016625 | 0.016625 | 0.0 | 2.87 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.09 Other | | 0.04782 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1128763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128763 -389.00229 -389.00229 319.71489 305.53718 101.16549 552.44201 -389.00229 0 1128800 -389.00995 -389.00995 26.995541 20.813936 34.985105 25.187582 -389.00995 0 1128900 -389.01082 -389.01082 -12.291054 -14.048763 -76.228112 53.403713 -389.01082 0 1129000 -389.01085 -389.01085 0.17718762 -0.056718477 -0.084279706 0.67256106 -389.01085 0 1129100 -389.01085 -389.01085 0.54025157 0.45944752 0.66523128 0.49607591 -389.01085 0 1129200 -389.01085 -389.01085 0.047612179 0.083030688 0.027026738 0.032779112 -389.01085 0 1129300 -389.01085 -389.01085 0.00030521568 0.00055622645 0.00052535293 -0.00016593233 -389.01085 0 1129400 -389.01085 -389.01085 1.6006046e-07 -9.922162e-08 8.064714e-07 -2.270684e-07 -389.01085 0 1129500 -389.01085 -389.01085 1.7301371e-08 1.0826979e-08 2.3198178e-08 1.7878955e-08 -389.01085 0 Loop time of 0.741961 on 1 procs for 737 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002289063 -389.010849705 -389.010849705 Force two-norm initial, final = 0.799437 4.55538e-11 Force max component initial, final = 0.667893 2.80744e-11 Final line search alpha, max atom move = 1 2.80744e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6261 | 0.6261 | 0.6261 | 0.0 | 84.38 Neigh | 0.032675 | 0.032675 | 0.032675 | 0.0 | 4.40 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 2.85 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.06113 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 67 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 : 1129500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129500 -388.98697 -388.98697 310.69663 322.69308 81.960688 527.43612 -388.98697 0 1129600 -388.9941 -388.9941 -12.637256 -6.3877215 -10.368424 -21.155624 -388.9941 0 1129700 -388.99413 -388.99413 -4.159795 -3.918103 -2.0131188 -6.548163 -388.99413 0 1129800 -388.99416 -388.99416 -4.6970192 -0.66145639 -5.9176489 -7.5119523 -388.99416 0 1129900 -388.99421 -388.99421 8.673439 6.2057795 11.53447 8.2800672 -388.99421 0 1130000 -388.99424 -388.99424 -0.27249301 -0.45054086 -0.14480453 -0.22213363 -388.99424 0 1130100 -388.99424 -388.99424 -0.030998183 -0.037909029 -0.003842241 -0.05124328 -388.99424 0 1130200 -388.99424 -388.99424 -0.043988009 -0.00036732234 0.084807457 -0.21640416 -388.99424 0 1130300 -388.99424 -388.99424 -0.019386677 -0.019380722 -0.026223078 -0.012556232 -388.99424 0 1130400 -388.99424 -388.99424 -9.0035509e-06 -6.9305279e-05 -1.9426571e-05 6.1721197e-05 -388.99424 0 1130500 -388.99424 -388.99424 -8.9280297e-08 -1.8927803e-06 -1.798554e-06 3.4234934e-06 -388.99424 0 1130600 -388.99424 -388.99424 -3.4105425e-08 2.2950041e-07 -5.4409816e-07 2.1228147e-07 -388.99424 0 1130700 -388.99424 -388.99424 -3.7957601e-09 -8.6819605e-09 -1.8957785e-09 -8.0954144e-10 -388.99424 0 1130800 -388.99424 -388.99424 -2.6149507e-09 -5.083903e-10 6.5785012e-10 -7.9943119e-09 -388.99424 0 1130855 -388.99424 -388.99424 6.9374347e-10 6.0227578e-10 4.5564015e-10 1.0233145e-09 -388.99424 0 Loop time of 1.47225 on 1 procs for 1355 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986970988 -388.994238705 -388.994238705 Force two-norm initial, final = 0.775826 2.09987e-12 Force max component initial, final = 0.6382 1.23819e-12 Final line search alpha, max atom move = 1 1.23819e-12 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2131 | 1.2131 | 1.2131 | 0.0 | 82.40 Neigh | 0.091306 | 0.091306 | 0.091306 | 0.0 | 6.20 Comm | 0.043527 | 0.043527 | 0.043527 | 0.0 | 2.96 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.09 Other | | 0.1227 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 183 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130855 -388.98591 -388.98591 275.65895 307.85356 59.720881 459.40242 -388.98591 0 1130900 -388.99062 -388.99062 -5.1336583 -5.7818911 -1.3784704 -8.2406134 -388.99062 0 1131000 -388.99092 -388.99092 -2.723133 0.2010054 -0.74698486 -7.6234194 -388.99092 0 1131100 -388.99093 -388.99093 -2.1692539 -4.2748573 -0.75776223 -1.4751423 -388.99093 0 1131200 -388.99093 -388.99093 -0.90944592 -2.2523447 -0.54302049 0.06702742 -388.99093 0 1131300 -388.99093 -388.99093 0.11224524 0.25218286 0.41891768 -0.33436483 -388.99093 0 1131400 -388.99093 -388.99093 0.19845868 0.079169499 0.32110699 0.19509956 -388.99093 0 1131500 -388.99093 -388.99093 0.19131393 0.069691386 0.29306692 0.21118348 -388.99093 0 1131600 -388.99093 -388.99093 0.045139181 0.042791101 0.074485477 0.018140965 -388.99093 0 1131700 -388.99093 -388.99093 0.00071494654 0.00070238253 0.00075009992 0.00069235718 -388.99093 0 1131800 -388.99093 -388.99093 -4.6922944e-06 3.622328e-05 -3.0014628e-05 -2.0285536e-05 -388.99093 0 1131900 -388.99093 -388.99093 -8.8877466e-08 -7.0788913e-08 -9.7081984e-08 -9.8761502e-08 -388.99093 0 1131955 -388.99093 -388.99093 -1.252241e-08 -2.2325755e-08 -1.3936139e-08 -1.3053361e-09 -388.99093 0 Loop time of 1.08026 on 1 procs for 1100 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985910556 -388.990933111 -388.990933111 Force two-norm initial, final = 0.689153 7.8488e-11 Force max component initial, final = 0.55632 2.70478e-11 Final line search alpha, max atom move = 1 2.70478e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93029 | 0.93029 | 0.93029 | 0.0 | 86.12 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 2.67 Comm | 0.030334 | 0.030334 | 0.030334 | 0.0 | 2.81 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.10 Other | | 0.0896 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1131955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131955 -388.99246 -388.99246 220.31397 263.13974 37.479415 360.32275 -388.99246 0 1132000 -388.99509 -388.99509 -5.2605797 -70.526195 67.406044 -12.661589 -388.99509 0 1132100 -388.99527 -388.99527 2.7744026 1.6634768 3.8856792 2.7740519 -388.99527 0 1132200 -388.99527 -388.99527 0.9292839 0.80123282 1.0741395 0.91247942 -388.99527 0 1132300 -388.99527 -388.99527 -0.48621962 -0.24117074 -0.64570393 -0.5717842 -388.99527 0 1132400 -388.99527 -388.99527 0.015298297 0.015587533 0.015157742 0.015149617 -388.99527 0 1132500 -388.99527 -388.99527 0.00010576921 5.8454238e-05 0.00018232415 7.652925e-05 -388.99527 0 1132600 -388.99527 -388.99527 5.3847603e-06 5.4937868e-06 5.7229023e-06 4.9375918e-06 -388.99527 0 1132700 -388.99527 -388.99527 -7.6269696e-09 -1.4438341e-08 -1.3625505e-08 5.1829369e-09 -388.99527 0 1132764 -388.99527 -388.99527 3.0839764e-09 3.5316943e-09 5.1341126e-09 5.861223e-10 -388.99527 0 Loop time of 0.850347 on 1 procs for 809 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 = -388.992460884 -388.99526718 -388.99526718 Force two-norm initial, final = 0.55319 9.24717e-12 Force max component initial, final = 0.436626 6.22553e-12 Final line search alpha, max atom move = 1 6.22553e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72077 | 0.72077 | 0.72077 | 0.0 | 84.76 Neigh | 0.032573 | 0.032573 | 0.032573 | 0.0 | 3.83 Comm | 0.024384 | 0.024384 | 0.024384 | 0.0 | 2.87 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.10 Other | | 0.07162 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1132764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132764 -389.00074 -389.00074 153.69201 197.29064 16.96531 246.82008 -389.00074 0 1132800 -389.00178 -389.00178 -17.969714 -16.970211 -3.9886233 -32.950308 -389.00178 0 1132900 -389.00194 -389.00194 -4.128301 -4.1036515 -7.7964641 -0.4847875 -389.00194 0 1133000 -389.00195 -389.00195 -2.6262748 -0.98679516 -1.6461423 -5.2458871 -389.00195 0 1133100 -389.00195 -389.00195 -0.72573299 -1.348882 -0.79148923 -0.036827795 -389.00195 0 1133200 -389.00195 -389.00195 0.0065048016 -0.0095141808 0.010968224 0.018060361 -389.00195 0 1133300 -389.00195 -389.00195 0.00059096677 0.00092592052 0.0026007096 -0.0017537298 -389.00195 0 1133400 -389.00195 -389.00195 -2.2610247e-05 -3.8104571e-05 0.00013913984 -0.00016886601 -389.00195 0 1133440 -389.00195 -389.00195 -2.6900291e-05 -0.00019341669 -0.00032971739 0.00044243321 -389.00195 0 Loop time of 0.693205 on 1 procs for 676 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000736292 -389.001950245 -389.001950245 Force two-norm initial, final = 0.390078 7.21437e-07 Force max component initial, final = 0.299232 5.36389e-07 Final line search alpha, max atom move = 1 5.36389e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58588 | 0.58588 | 0.58588 | 0.0 | 84.52 Neigh | 0.028898 | 0.028898 | 0.028898 | 0.0 | 4.17 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 2.84 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.10 Other | | 0.05792 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 62 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 : 1133440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133440 -389.0069 -389.0069 82.747026 119.2784 -1.5692065 130.53189 -389.0069 0 1133500 -389.0072 -389.0072 -12.851328 -20.696295 -5.3766851 -12.481004 -389.0072 0 1133600 -389.00722 -389.00722 -0.31433968 -0.60445453 -0.50291882 0.1643543 -389.00722 0 1133700 -389.00722 -389.00722 -0.96808005 -0.086500842 -1.2058275 -1.6119118 -389.00722 0 1133800 -389.00722 -389.00722 -0.55547993 -1.0743247 -0.97401186 0.3818968 -389.00722 0 1133900 -389.00722 -389.00722 -0.0042446621 -0.0025330202 -0.00089516689 -0.0093057992 -389.00722 0 1134000 -389.00722 -389.00722 -2.5772777e-06 -1.2775034e-06 -7.0451618e-06 5.9083209e-07 -389.00722 0 1134100 -389.00722 -389.00722 -1.896361e-06 -1.8565036e-06 -1.7251389e-06 -2.1074405e-06 -389.00722 0 1134134 -389.00722 -389.00722 -2.1145626e-08 -8.4791165e-08 -1.1381444e-07 1.3516873e-07 -389.00722 0 Loop time of 0.70794 on 1 procs for 694 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006903014 -389.007218074 -389.007218074 Force two-norm initial, final = 0.217358 4.68513e-10 Force max component initial, final = 0.1583 1.63925e-10 Final line search alpha, max atom move = 1 1.63925e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6046 | 0.6046 | 0.6046 | 0.0 | 85.40 Neigh | 0.024091 | 0.024091 | 0.024091 | 0.0 | 3.40 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 2.82 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.10 Other | | 0.05848 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 49 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 : 1134134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134134 -389.00901 -389.00901 10.956261 35.85706 -18.306056 15.317778 -389.00901 0 1134200 -389.00901 -389.00901 0.0017863838 -0.0012503928 0.11595429 -0.10934475 -389.00901 0 1134284 -389.00901 -389.00901 -0.025259719 -0.03372779 -0.024304531 -0.017746836 -389.00901 0 Loop time of 0.142395 on 1 procs for 150 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009010064 -389.009013732 -389.009013732 Force two-norm initial, final = 0.0523009 8.23036e-05 Force max component initial, final = 0.0434921 4.09083e-05 Final line search alpha, max atom move = 1 4.09083e-05 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12554 | 0.12554 | 0.12554 | 0.0 | 88.17 Neigh | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.82 Comm | 0.0037351 | 0.0037351 | 0.0037351 | 0.0 | 2.62 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.10 Other | | 0.01179 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1134284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134284 -389.00675 -389.00675 -58.697922 -47.280241 -34.093444 -94.720082 -389.00675 0 1134300 -389.0069 -389.0069 9.395886 16.66558 17.979146 -6.4570675 -389.0069 0 1134400 -389.00695 -389.00695 0.048250756 0.030472897 0.10265564 0.011623733 -389.00695 0 1134500 -389.00695 -389.00695 0.22238784 0.21636493 0.29980972 0.15098886 -389.00695 0 1134600 -389.00695 -389.00695 -0.0036340944 0.007428284 -0.0060783791 -0.012252188 -389.00695 0 1134652 -389.00695 -389.00695 0.0012228171 -0.024618652 0.02141756 0.0068695434 -389.00695 0 Loop time of 0.392509 on 1 procs for 368 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00674632 -389.006945316 -389.006945316 Force two-norm initial, final = 0.13815 4.07285e-05 Force max component initial, final = 0.114891 2.98579e-05 Final line search alpha, max atom move = 1 2.98579e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33068 | 0.33068 | 0.33068 | 0.0 | 84.25 Neigh | 0.018501 | 0.018501 | 0.018501 | 0.0 | 4.71 Comm | 0.010917 | 0.010917 | 0.010917 | 0.0 | 2.78 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.10 Other | | 0.03195 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1134652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134652 -389.00138 -389.00138 -126.27242 -127.45074 -49.860128 -201.5064 -389.00138 0 1134700 -389.00221 -389.00221 0.20470755 0.7962687 -0.085264935 -0.096881109 -389.00221 0 1134800 -389.00226 -389.00226 4.8032955 1.8242753 3.2261032 9.359508 -389.00226 0 1134900 -389.00227 -389.00227 1.3804889 -0.27982362 2.8821369 1.5391533 -389.00227 0 1135000 -389.00227 -389.00227 1.3636572 2.8484125 0.85873449 0.38382468 -389.00227 0 1135100 -389.00227 -389.00227 -0.015771979 -0.017712858 0.029544216 -0.059147293 -389.00227 0 1135200 -389.00227 -389.00227 1.1992257e-05 -0.0006009595 0.00020392069 0.00043301557 -389.00227 0 1135300 -389.00227 -389.00227 1.2842349e-05 1.3370781e-05 1.0761537e-05 1.4394729e-05 -389.00227 0 1135400 -389.00227 -389.00227 -1.5067247e-08 -1.9013858e-07 2.480329e-07 -1.0309606e-07 -389.00227 0 1135470 -389.00227 -389.00227 2.7558816e-09 -8.9121415e-10 2.0638171e-09 7.095042e-09 -389.00227 0 Loop time of 0.832845 on 1 procs for 818 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001376602 -389.002271669 -389.002271669 Force two-norm initial, final = 0.301757 2.79321e-11 Force max component initial, final = 0.244388 8.60482e-12 Final line search alpha, max atom move = 1 8.60482e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69785 | 0.69785 | 0.69785 | 0.0 | 83.79 Neigh | 0.040731 | 0.040731 | 0.040731 | 0.0 | 4.89 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 2.84 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.09 Other | | 0.0697 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 86 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 : 1135470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135470 -388.9958 -388.9958 -191.06927 -200.18284 -65.998108 -307.02687 -388.9958 0 1135500 -388.99769 -388.99769 -32.382421 -53.817127 -36.248955 -7.0811809 -388.99769 0 1135600 -388.99797 -388.99797 0.23649703 0.04739923 -0.92288536 1.5849772 -388.99797 0 1135700 -388.99798 -388.99798 1.4403887 1.0785416 1.1760382 2.0665864 -388.99798 0 1135800 -388.99798 -388.99798 -0.27324998 -0.55176531 -0.89453856 0.62655393 -388.99798 0 1135900 -388.99798 -388.99798 -0.012739256 0.0018903538 -0.020634262 -0.019473861 -388.99798 0 1136000 -388.99798 -388.99798 -0.0047576709 -0.0036035544 -0.005452109 -0.0052173494 -388.99798 0 1136100 -388.99798 -388.99798 0.010065212 0.0083498124 0.011547747 0.010298077 -388.99798 0 1136200 -388.99798 -388.99798 1.824105e-05 0.00029329219 -0.00033115113 9.2582088e-05 -388.99798 0 1136201 -388.99798 -388.99798 -9.6805858e-07 -5.3842533e-05 6.5257945e-05 -1.4319587e-05 -388.99798 0 Loop time of 0.735259 on 1 procs for 731 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995803178 -388.997976669 -388.997976669 Force two-norm initial, final = 0.461188 2.61098e-07 Force max component initial, final = 0.372266 7.90836e-08 Final line search alpha, max atom move = 1 7.90836e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62229 | 0.62229 | 0.62229 | 0.0 | 84.64 Neigh | 0.031013 | 0.031013 | 0.031013 | 0.0 | 4.22 Comm | 0.021044 | 0.021044 | 0.021044 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.09 Other | | 0.06011 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1136201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136201 -388.99467 -388.99467 -252.65563 -262.14142 -83.461172 -412.36429 -388.99467 0 1136300 -388.99878 -388.99878 -4.0549009 0.42299525 -3.3096618 -9.2780361 -388.99878 0 1136400 -388.9988 -388.9988 1.06488 0.67036778 2.1231923 0.40107997 -388.9988 0 1136500 -388.9988 -388.9988 0.60922816 1.0959791 1.1127699 -0.38106449 -388.9988 0 1136600 -388.9988 -388.9988 0.47519906 0.29016703 0.55978318 0.57564697 -388.9988 0 1136700 -388.9988 -388.9988 0.10768253 0.0782198 -0.00054146647 0.24536927 -388.9988 0 1136800 -388.9988 -388.9988 0.07190867 0.077826239 0.025978024 0.11192175 -388.9988 0 1136900 -388.9988 -388.9988 0.0097737925 0.022213544 -0.013086505 0.020194338 -388.9988 0 1137000 -388.9988 -388.9988 -0.00015622711 2.9430289e-05 -0.00010560635 -0.00039250527 -388.9988 0 1137100 -388.9988 -388.9988 1.7400199e-07 4.4112344e-07 2.8120329e-07 -2.0032075e-07 -388.9988 0 1137200 -388.9988 -388.9988 -1.4833951e-07 -2.1669208e-07 -1.4715554e-07 -8.1170927e-08 -388.9988 0 1137300 -388.9988 -388.9988 7.1980086e-09 7.2570375e-09 1.0712882e-08 3.6241066e-09 -388.9988 0 1137343 -388.9988 -388.9988 -7.3605708e-09 -5.9469256e-09 -5.9861843e-09 -1.0148603e-08 -388.9988 0 Loop time of 1.17646 on 1 procs for 1142 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994665978 -388.998804373 -388.998804373 Force two-norm initial, final = 0.61408 1.78707e-11 Force max component initial, final = 0.499776 1.22997e-11 Final line search alpha, max atom move = 1 1.22997e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 85.18 Neigh | 0.038666 | 0.038666 | 0.038666 | 0.0 | 3.29 Comm | 0.034481 | 0.034481 | 0.034481 | 0.0 | 2.93 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.10 Other | | 0.09976 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 83 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 : 1137343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137343 -389.00418 -389.00418 -308.74574 -308.34796 -102.78556 -515.10369 -389.00418 0 1137400 -389.01053 -389.01053 -51.714187 -14.04727 -93.954743 -47.140547 -389.01053 0 1137500 -389.01088 -389.01088 0.10691562 -2.7236779 4.0820464 -1.0376216 -389.01088 0 1137600 -389.01089 -389.01089 0.85439049 0.6518259 2.7056571 -0.7943115 -389.01089 0 1137700 -389.01089 -389.01089 -0.25717639 3.697225 -3.9423344 -0.5264197 -389.01089 0 1137800 -389.01089 -389.01089 0.066450508 0.10045847 0.058006318 0.04088673 -389.01089 0 1137900 -389.01089 -389.01089 0.20735828 0.15723003 0.21628015 0.24856466 -389.01089 0 1138000 -389.01089 -389.01089 0.1403723 0.11235449 0.2144276 0.094334796 -389.01089 0 1138100 -389.01089 -389.01089 0.00028586351 0.00025415439 -0.011361927 0.011965363 -389.01089 0 1138200 -389.01089 -389.01089 -0.00030657565 -0.00032392208 -0.00049346916 -0.00010233572 -389.01089 0 1138300 -389.01089 -389.01089 6.534951e-08 -1.6818792e-06 7.2394194e-07 1.1539858e-06 -389.01089 0 1138400 -389.01089 -389.01089 -1.9320417e-09 -1.9032622e-09 -2.3876e-09 -1.5052628e-09 -389.01089 0 1138450 -389.01089 -389.01089 3.4997599e-09 1.2818404e-08 -2.9013415e-09 5.8221734e-10 -389.01089 0 Loop time of 1.1178 on 1 procs for 1107 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 = -389.004176683 -389.01088792 -389.01088792 Force two-norm initial, final = 0.75502 1.7343e-11 Force max component initial, final = 0.623922 1.55167e-11 Final line search alpha, max atom move = 1 1.55167e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94342 | 0.94342 | 0.94342 | 0.0 | 84.40 Neigh | 0.049997 | 0.049997 | 0.049997 | 0.0 | 4.47 Comm | 0.032362 | 0.032362 | 0.032362 | 0.0 | 2.90 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.09 Other | | 0.09077 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 108 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138450 -389.03104 -389.03104 -352.45228 -331.05787 -122.01404 -604.28493 -389.03104 0 1138500 -389.0391 -389.0391 -10.73481 -1.2476036 -20.874014 -10.082812 -389.0391 0 1138600 -389.04025 -389.04025 -5.5787058 -4.3751134 -3.4158263 -8.9451778 -389.04025 0 1138700 -389.04026 -389.04026 2.7292362 1.9763031 1.4433247 4.7680807 -389.04026 0 1138800 -389.04026 -389.04026 1.0310663 0.41086325 0.79071122 1.8916244 -389.04026 0 1138900 -389.04026 -389.04026 -0.18915665 -0.38020802 -0.35183775 0.16457583 -389.04026 0 1139000 -389.04026 -389.04026 -0.012208114 -0.020023156 -0.011810128 -0.0047910568 -389.04026 0 1139100 -389.04026 -389.04026 -0.038848613 -0.10919597 0.0049108987 -0.012260771 -389.04026 0 1139200 -389.04026 -389.04026 0.00035135533 -0.00044810286 0.00065521466 0.00084695419 -389.04026 0 1139300 -389.04026 -389.04026 -8.824763e-07 3.1657093e-06 -6.6441839e-06 8.3104567e-07 -389.04026 0 1139400 -389.04026 -389.04026 2.4728735e-08 -1.3381533e-07 1.0643529e-07 1.0156624e-07 -389.04026 0 1139489 -389.04026 -389.04026 1.0772336e-08 1.4718386e-08 1.4709753e-08 2.8888695e-09 -389.04026 0 Loop time of 1.08997 on 1 procs for 1039 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 = -389.031041401 -389.040259171 -389.040259171 Force two-norm initial, final = 0.868195 2.83194e-11 Force max component initial, final = 0.731378 1.78001e-11 Final line search alpha, max atom move = 1 1.78001e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92202 | 0.92202 | 0.92202 | 0.0 | 84.59 Neigh | 0.046029 | 0.046029 | 0.046029 | 0.0 | 4.22 Comm | 0.030563 | 0.030563 | 0.030563 | 0.0 | 2.80 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.09 Other | | 0.09017 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 96 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 : 1139489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139489 -389.07948 -389.07948 -373.45679 -323.21113 -136.19007 -660.96917 -389.07948 0 1139500 -389.08623 -389.08623 -285.04762 -466.80512 -356.97509 -31.362638 -389.08623 0 1139600 -389.08991 -389.08991 24.4833 18.172912 32.615623 22.661366 -389.08991 0 1139700 -389.08994 -389.08994 1.3858429 0.54591397 1.4169398 2.1946748 -389.08994 0 1139800 -389.08994 -389.08994 0.991106 1.7156225 1.3683662 -0.11067065 -389.08994 0 1139900 -389.08994 -389.08994 -0.013085665 0.10487874 -0.040995092 -0.10314064 -389.08994 0 1140000 -389.08994 -389.08994 -0.03340226 -0.029038027 -0.022231835 -0.048936918 -389.08994 0 1140100 -389.08994 -389.08994 -0.00066971747 -0.0014446301 -0.00048024426 -8.4278066e-05 -389.08994 0 1140200 -389.08994 -389.08994 -4.1296654e-06 -9.94993e-06 1.9201178e-06 -4.3591839e-06 -389.08994 0 1140300 -389.08994 -389.08994 -3.7668228e-09 1.1527305e-08 -1.8075409e-08 -4.752365e-09 -389.08994 0 1140301 -389.08994 -389.08994 1.1112564e-08 9.739907e-09 1.1881625e-08 1.171616e-08 -389.08994 0 Loop time of 0.854462 on 1 procs for 812 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07947925 -389.089944668 -389.089944668 Force two-norm initial, final = 0.929389 2.78184e-11 Force max component initial, final = 0.799263 1.43525e-11 Final line search alpha, max atom move = 1 1.43525e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71125 | 0.71125 | 0.71125 | 0.0 | 83.24 Neigh | 0.047492 | 0.047492 | 0.047492 | 0.0 | 5.56 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 2.87 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.07021 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 96 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 : 1140301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140301 -389.14785 -389.14785 -366.72643 -285.82766 -141.3987 -672.95292 -389.14785 0 1140400 -389.15763 -389.15763 -6.526901 -0.81055265 -14.004776 -4.7653739 -389.15763 0 1140500 -389.15771 -389.15771 2.7056814 3.8599169 2.9228993 1.334228 -389.15771 0 1140600 -389.15771 -389.15771 0.42749757 0.24043652 0.36709522 0.67496098 -389.15771 0 1140700 -389.15771 -389.15771 -0.0062564904 0.07054406 -0.12874339 0.039429859 -389.15771 0 1140800 -389.15771 -389.15771 -0.013532753 -0.0030724401 -0.13471666 0.097190843 -389.15771 0 1140900 -389.15771 -389.15771 0.00085611767 0.0029821924 0.015286624 -0.015700464 -389.15771 0 1141000 -389.15771 -389.15771 0.00062027167 0.00022143554 -0.00033008691 0.0019694664 -389.15771 0 1141092 -389.15771 -389.15771 -7.0738516e-05 -6.8695148e-05 -7.2470297e-05 -7.1050102e-05 -389.15771 0 Loop time of 0.818794 on 1 procs for 791 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.147845907 -389.157709861 -389.157709861 Force two-norm initial, final = 0.9258 1.49194e-07 Force max component initial, final = 0.812997 8.74695e-08 Final line search alpha, max atom move = 1 8.74695e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6874 | 0.6874 | 0.6874 | 0.0 | 83.95 Neigh | 0.038991 | 0.038991 | 0.038991 | 0.0 | 4.76 Comm | 0.023953 | 0.023953 | 0.023953 | 0.0 | 2.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.09 Other | | 0.06752 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1141092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141092 -389.22858 -389.22858 -334.98876 -229.27464 -135.80473 -639.8869 -389.22858 0 1141100 -389.23304 -389.23304 80.63746 81.693529 81.124146 79.094706 -389.23304 0 1141200 -389.23646 -389.23646 1.4928259 -0.036297308 2.8261029 1.688672 -389.23646 0 1141300 -389.23649 -389.23649 2.5608485 3.6180074 0.17758948 3.8869486 -389.23649 0 1141400 -389.2365 -389.2365 1.8852734 3.6552139 0.57535712 1.4252492 -389.2365 0 1141500 -389.2365 -389.2365 0.17501873 0.19924756 0.17744511 0.14836353 -389.2365 0 1141600 -389.2365 -389.2365 0.0056071106 -0.00097752205 0.0091712939 0.0086275599 -389.2365 0 1141700 -389.2365 -389.2365 0.00083430739 0.003174761 4.9761452e-05 -0.00072160029 -389.2365 0 1141800 -389.2365 -389.2365 8.506729e-07 0.00017926333 0.00011121883 -0.00028793015 -389.2365 0 1141900 -389.2365 -389.2365 3.4627407e-07 4.3940105e-07 2.5868198e-07 3.4073918e-07 -389.2365 0 1141994 -389.2365 -389.2365 4.103648e-09 4.5521835e-09 5.6912803e-09 2.0674802e-09 -389.2365 0 Loop time of 0.929557 on 1 procs for 902 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.228576464 -389.236499842 -389.236499842 Force two-norm initial, final = 0.862047 1.19104e-11 Force max component initial, final = 0.772392 6.86455e-12 Final line search alpha, max atom move = 1 6.86455e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79136 | 0.79136 | 0.79136 | 0.0 | 85.13 Neigh | 0.034622 | 0.034622 | 0.034622 | 0.0 | 3.72 Comm | 0.025995 | 0.025995 | 0.025995 | 0.0 | 2.80 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.09 Other | | 0.07653 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 78 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 : 1141994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141994 -389.31135 -389.31135 -287.38528 -169.52168 -120.6521 -571.98205 -389.31135 0 1142000 -389.3145 -389.3145 -223.38601 -252.56347 -265.22925 -152.36531 -389.3145 0 1142100 -389.31683 -389.31683 -4.8261754 -32.720768 35.142007 -16.899765 -389.31683 0 1142200 -389.31692 -389.31692 3.605638 2.8391509 0.91112002 7.0666432 -389.31692 0 1142300 -389.31693 -389.31693 2.6687107 1.359883 2.9893029 3.6569464 -389.31693 0 1142400 -389.31693 -389.31693 0.0015192872 -0.0029340078 0.0028297749 0.0046620945 -389.31693 0 1142500 -389.31693 -389.31693 5.048846e-05 0.00011045879 3.8453916e-05 2.5526802e-06 -389.31693 0 1142600 -389.31693 -389.31693 2.0470607e-06 2.4649241e-06 1.8175309e-06 1.8587272e-06 -389.31693 0 1142700 -389.31693 -389.31693 2.3898088e-09 6.1795839e-09 -6.7238203e-10 1.6622246e-09 -389.31693 0 1142800 -389.31693 -389.31693 -4.360259e-09 -1.061098e-08 -4.1612391e-10 -2.0536731e-09 -389.31693 0 1142805 -389.31693 -389.31693 3.9952903e-09 -3.0238363e-10 6.8020804e-09 5.4861741e-09 -389.31693 0 Loop time of 0.872742 on 1 procs for 811 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311349605 -389.316926964 -389.316926964 Force two-norm initial, final = 0.756461 1.36145e-11 Force max component initial, final = 0.689935 8.19995e-12 Final line search alpha, max atom move = 1 8.19995e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71888 | 0.71888 | 0.71888 | 0.0 | 82.37 Neigh | 0.05846 | 0.05846 | 0.05846 | 0.0 | 6.70 Comm | 0.025494 | 0.025494 | 0.025494 | 0.0 | 2.92 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.09 Other | | 0.06896 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142805 -389.38637 -389.38637 -233.76031 -119.95507 -98.851321 -482.47452 -389.38637 0 1142900 -389.38974 -389.38974 -2.4064968 2.6072309 -8.2910633 -1.535658 -389.38974 0 1143000 -389.38984 -389.38984 -0.26162318 0.18622846 -1.3678013 0.39670329 -389.38984 0 1143100 -389.38984 -389.38984 -0.0037971171 -0.011217608 0.03818977 -0.038363513 -389.38984 0 1143200 -389.38984 -389.38984 0.00012098253 0.00019888081 0.00086516663 -0.00070109983 -389.38984 0 1143300 -389.38984 -389.38984 0.00023277801 0.00012160161 0.00038294223 0.00019379019 -389.38984 0 1143327 -389.38984 -389.38984 -7.6971829e-07 -2.7461067e-06 -3.451052e-07 7.8205705e-07 -389.38984 0 Loop time of 0.565007 on 1 procs for 522 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 = -389.38636516 -389.389841447 -389.389841447 Force two-norm initial, final = 0.628668 3.13093e-08 Force max component initial, final = 0.581647 8.36518e-09 Final line search alpha, max atom move = 1 8.36518e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45896 | 0.45896 | 0.45896 | 0.0 | 81.23 Neigh | 0.044132 | 0.044132 | 0.044132 | 0.0 | 7.81 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 3.00 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.09 Other | | 0.04439 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 94 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 : 1143327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143327 -389.44612 -389.44612 -180.99935 -87.633298 -73.608848 -381.7559 -389.44612 0 1143400 -389.44789 -389.44789 -11.893957 -1.6932478 -17.304293 -16.68433 -389.44789 0 1143500 -389.44796 -389.44796 -4.1874742 -0.83171698 -8.8423812 -2.8883244 -389.44796 0 1143600 -389.44798 -389.44798 -6.6088961 -13.357078 -3.1126035 -3.3570073 -389.44798 0 1143700 -389.44799 -389.44799 -3.2269359 -9.7068347 2.8953145 -2.8692874 -389.44799 0 1143800 -389.44799 -389.44799 -0.060478599 0.01374001 0.063141111 -0.25831692 -389.44799 0 1143900 -389.44799 -389.44799 -0.045912584 -0.025006263 -0.04485258 -0.06787891 -389.44799 0 1144000 -389.44799 -389.44799 -0.020468274 -0.014813918 -0.092709326 0.046118421 -389.44799 0 1144100 -389.44799 -389.44799 0.0038763034 0.00077789823 0.0082831916 0.0025678203 -389.44799 0 1144200 -389.44799 -389.44799 -1.718571e-05 -2.3464033e-05 -1.438435e-05 -1.3708748e-05 -389.44799 0 1144292 -389.44799 -389.44799 -5.5587322e-07 -8.7067194e-07 -6.1553256e-08 -7.3539447e-07 -389.44799 0 Loop time of 1.05563 on 1 procs for 965 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446116715 -389.447994916 -389.447994916 Force two-norm initial, final = 0.492348 1.3823e-09 Force max component initial, final = 0.460034 1.04876e-09 Final line search alpha, max atom move = 1 1.04876e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85517 | 0.85517 | 0.85517 | 0.0 | 81.01 Neigh | 0.083413 | 0.083413 | 0.083413 | 0.0 | 7.90 Comm | 0.03129 | 0.03129 | 0.03129 | 0.0 | 2.96 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.09 Other | | 0.0846 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144292 -389.48585 -389.48585 -128.71914 -66.809007 -47.594298 -271.7541 -389.48585 0 1144300 -389.48629 -389.48629 11.867179 -1.9082119 -9.9579019 47.46765 -389.48629 0 1144400 -389.48664 -389.48664 -0.22773688 -1.0518467 -0.9610057 1.3296418 -389.48664 0 1144500 -389.48664 -389.48664 0.66717001 0.70150373 -0.26247954 1.5624858 -389.48664 0 1144600 -389.48664 -389.48664 0.054454746 0.25758075 -0.09242719 -0.0017893229 -389.48664 0 1144700 -389.48664 -389.48664 -0.00025473088 0.0019140489 0.00031605981 -0.0029943013 -389.48664 0 1144800 -389.48664 -389.48664 0.004123765 0.0034602093 0.0055568627 0.003354223 -389.48664 0 1144900 -389.48664 -389.48664 -1.182587e-06 -1.5735553e-05 -0.00012116499 0.00013335279 -389.48664 0 1145000 -389.48664 -389.48664 3.9932448e-07 3.5689132e-07 2.3637639e-07 6.0470572e-07 -389.48664 0 1145100 -389.48664 -389.48664 7.5099341e-09 1.3441878e-08 -1.3581623e-08 2.2669547e-08 -389.48664 0 Loop time of 0.852458 on 1 procs for 808 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485848143 -389.486644599 -389.486644599 Force two-norm initial, final = 0.348651 3.69113e-11 Force max component initial, final = 0.327378 2.73129e-11 Final line search alpha, max atom move = 1 2.73129e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73137 | 0.73137 | 0.73137 | 0.0 | 85.80 Neigh | 0.025848 | 0.025848 | 0.025848 | 0.0 | 3.03 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 2.74 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.07087 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1145100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145100 -389.5034 -389.5034 -76.507038 -47.91905 -23.32791 -158.27415 -389.5034 0 1145200 -389.5036 -389.5036 0.70336553 0.58784269 0.46175874 1.0604952 -389.5036 0 1145300 -389.5036 -389.5036 0.48504861 1.1785404 0.5000884 -0.223483 -389.5036 0 1145400 -389.5036 -389.5036 0.10341852 0.17366168 0.082550422 0.054043473 -389.5036 0 1145500 -389.5036 -389.5036 -0.32836576 -0.36048608 -0.29953684 -0.32507437 -389.5036 0 1145600 -389.5036 -389.5036 2.0250044e-05 8.2616876e-05 -2.4385739e-05 2.5189952e-06 -389.5036 0 1145700 -389.5036 -389.5036 -1.3515568e-06 -1.1268989e-06 -1.2232958e-06 -1.7044757e-06 -389.5036 0 1145800 -389.5036 -389.5036 -4.3793292e-08 -4.5245133e-08 -4.8203205e-08 -3.7931539e-08 -389.5036 0 1145839 -389.5036 -389.5036 7.4180284e-09 8.8192771e-09 6.7083455e-09 6.7264626e-09 -389.5036 0 Loop time of 0.779076 on 1 procs for 739 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503398518 -389.503599249 -389.503599249 Force two-norm initial, final = 0.203249 1.65743e-11 Force max component initial, final = 0.190632 1.06209e-11 Final line search alpha, max atom move = 1 1.06209e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6642 | 0.6642 | 0.6642 | 0.0 | 85.26 Neigh | 0.026549 | 0.026549 | 0.026549 | 0.0 | 3.41 Comm | 0.021529 | 0.021529 | 0.021529 | 0.0 | 2.76 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.10 Other | | 0.0659 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1145839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145839 -389.49919 -389.49919 -23.009049 -22.495195 -2.3677932 -44.164159 -389.49919 0 1145900 -389.4992 -389.4992 -0.94793938 -0.043316867 -1.5034953 -1.297006 -389.4992 0 1146000 -389.4992 -389.4992 0.55301758 0.44498126 0.67327172 0.54079975 -389.4992 0 1146100 -389.4992 -389.4992 0.020471722 -0.11648578 0.10241285 0.075488096 -389.4992 0 1146200 -389.4992 -389.4992 -0.050949818 -0.047152482 -0.067798448 -0.037898523 -389.4992 0 1146300 -389.4992 -389.4992 -0.00029474212 0.015929835 -0.010803986 -0.0060100754 -389.4992 0 1146400 -389.4992 -389.4992 -0.00018055169 -0.00016337293 -0.00021066651 -0.00016761563 -389.4992 0 1146500 -389.4992 -389.4992 -6.140014e-07 9.7508902e-07 -1.5651326e-06 -1.2519607e-06 -389.4992 0 1146600 -389.4992 -389.4992 -1.836204e-09 7.0028546e-08 -1.1864553e-07 4.3108377e-08 -389.4992 0 1146612 -389.4992 -389.4992 -1.4738674e-08 -1.8230476e-08 -1.2189427e-08 -1.379612e-08 -389.4992 0 Loop time of 0.780407 on 1 procs for 773 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499189261 -389.499204858 -389.499204858 Force two-norm initial, final = 0.0611231 3.49688e-11 Force max component initial, final = 0.0531872 2.19547e-11 Final line search alpha, max atom move = 1 2.19547e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68905 | 0.68905 | 0.68905 | 0.0 | 88.29 Neigh | 0.0035615 | 0.0035615 | 0.0035615 | 0.0 | 0.46 Comm | 0.020926 | 0.020926 | 0.020926 | 0.0 | 2.68 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06593 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1146612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146612 -389.4758 -389.4758 30.559034 11.619833 14.083527 65.973743 -389.4758 0 1146700 -389.47596 -389.47596 0.91456542 -1.6687561 1.8468751 2.5655772 -389.47596 0 1146800 -389.47596 -389.47596 -0.94506284 -0.47164857 -1.4808421 -0.88269783 -389.47596 0 1146900 -389.47596 -389.47596 -0.47730483 -0.68351082 -0.26329856 -0.48510511 -389.47596 0 1147000 -389.47596 -389.47596 0.029297655 0.026297162 0.023962554 0.03763325 -389.47596 0 1147089 -389.47596 -389.47596 -4.4995393e-05 -5.9795958e-05 6.512712e-05 -0.00014031734 -389.47596 0 Loop time of 0.485626 on 1 procs for 477 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475800401 -389.475960517 -389.475960517 Force two-norm initial, final = 0.0928322 3.67103e-07 Force max component initial, final = 0.0794503 1.68975e-07 Final line search alpha, max atom move = 1 1.68975e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41875 | 0.41875 | 0.41875 | 0.0 | 86.23 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 2.79 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 2.74 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.10 Other | | 0.03952 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1147089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147089 -389.43751 -389.43751 79.57842 48.35909 25.059985 165.31619 -389.43751 0 1147100 -389.43793 -389.43793 -28.410807 -29.072867 -25.12662 -31.032934 -389.43793 0 1147200 -389.43804 -389.43804 -2.2968274 -0.58630259 -3.4036263 -2.9005534 -389.43804 0 1147300 -389.43804 -389.43804 -1.188396 -1.533334 -1.9470189 -0.084835133 -389.43804 0 1147400 -389.43804 -389.43804 -1.4850552 -0.33529039 -1.6857114 -2.4341638 -389.43804 0 1147500 -389.43805 -389.43805 0.016513216 0.0053803849 0.0067615064 0.037397758 -389.43805 0 1147600 -389.43805 -389.43805 0.022057814 0.016190673 0.0085009409 0.041481827 -389.43805 0 1147700 -389.43805 -389.43805 0.00034968352 0.0028387787 -0.00051818338 -0.0012715448 -389.43805 0 1147800 -389.43805 -389.43805 1.266322e-05 -3.2583711e-05 3.7567245e-05 3.3006125e-05 -389.43805 0 1147900 -389.43805 -389.43805 -7.9235003e-09 2.8804891e-08 -4.0483898e-08 -1.2091494e-08 -389.43805 0 1148000 -389.43805 -389.43805 -2.3626937e-09 -1.632859e-08 9.6837464e-09 -4.4323726e-10 -389.43805 0 1148026 -389.43805 -389.43805 1.4270732e-09 1.4821843e-08 -1.2183239e-08 1.6426156e-09 -389.43805 0 Loop time of 0.942729 on 1 procs for 937 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437513489 -389.438046623 -389.438046623 Force two-norm initial, final = 0.220672 2.4092e-11 Force max component initial, final = 0.199096 1.7853e-11 Final line search alpha, max atom move = 1 1.7853e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81094 | 0.81094 | 0.81094 | 0.0 | 86.02 Neigh | 0.026484 | 0.026484 | 0.026484 | 0.0 | 2.81 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 2.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.10 Other | | 0.07812 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 62 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 : 1148026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148026 -389.38974 -389.38974 120.92708 83.47382 30.924311 248.3831 -389.38974 0 1148100 -389.39073 -389.39073 -0.038932042 2.4736024 0.19889878 -2.7892973 -389.39073 0 1148200 -389.39075 -389.39075 0.060319676 0.08657215 -0.095830504 0.19021738 -389.39075 0 1148300 -389.39075 -389.39075 -0.033537535 -0.036346057 -0.036230638 -0.02803591 -389.39075 0 1148400 -389.39075 -389.39075 -0.00022733178 -0.00027759958 -0.0001670409 -0.00023735486 -389.39075 0 1148500 -389.39075 -389.39075 -1.6435263e-08 7.2091986e-08 -1.3250309e-07 1.110531e-08 -389.39075 0 1148600 -389.39075 -389.39075 -2.0658251e-09 -1.2087924e-08 4.2299238e-09 1.6605245e-09 -389.39075 0 1148610 -389.39075 -389.39075 -6.7453319e-09 3.4448172e-09 -9.1524852e-09 -1.4528328e-08 -389.39075 0 Loop time of 0.551953 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 = -389.389737124 -389.390749985 -389.390749985 Force two-norm initial, final = 0.32984 3.42744e-11 Force max component initial, final = 0.299175 1.74976e-11 Final line search alpha, max atom move = 1 1.74976e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47238 | 0.47238 | 0.47238 | 0.0 | 85.58 Neigh | 0.019277 | 0.019277 | 0.019277 | 0.0 | 3.49 Comm | 0.015424 | 0.015424 | 0.015424 | 0.0 | 2.79 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04423 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1148610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148610 -389.33832 -389.33832 153.17653 114.07786 32.963346 312.48839 -389.33832 0 1148700 -389.33976 -389.33976 2.8347962 11.618056 -6.1685519 3.054884 -389.33976 0 1148800 -389.33978 -389.33978 1.3968834 4.1062527 0.75256632 -0.66816896 -389.33978 0 1148900 -389.33979 -389.33979 1.8861666 1.9899509 -0.7796203 4.4481691 -389.33979 0 1149000 -389.33979 -389.33979 0.17325263 0.36804309 0.25820359 -0.10648878 -389.33979 0 1149100 -389.33979 -389.33979 -0.0076691211 0.16135151 -0.13204367 -0.052315207 -389.33979 0 1149200 -389.33979 -389.33979 -0.0084880128 -0.25397998 0.050492806 0.17802314 -389.33979 0 1149300 -389.33979 -389.33979 0.18062928 0.30318334 0.22745953 0.011244977 -389.33979 0 1149400 -389.33979 -389.33979 -0.014894702 -0.012168795 -0.014164578 -0.018350733 -389.33979 0 1149500 -389.33979 -389.33979 8.0587378e-05 0.00012448716 7.4311128e-05 4.2963841e-05 -389.33979 0 1149517 -389.33979 -389.33979 -2.0366983e-05 4.8832149e-05 -0.00010292404 -7.0090602e-06 -389.33979 0 Loop time of 0.948878 on 1 procs for 907 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338316565 -389.339792377 -389.339792377 Force two-norm initial, final = 0.414882 1.49715e-07 Force max component initial, final = 0.376466 1.2405e-07 Final line search alpha, max atom move = 1 1.2405e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80304 | 0.80304 | 0.80304 | 0.0 | 84.63 Neigh | 0.040743 | 0.040743 | 0.040743 | 0.0 | 4.29 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 2.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.10 Other | | 0.07722 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 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 : 1149517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149517 -389.28882 -389.28882 174.58726 136.88958 32.430206 354.442 -389.28882 0 1149600 -389.2906 -389.2906 -0.24549617 -3.1880533 0.93563981 1.515925 -389.2906 0 1149700 -389.29062 -389.29062 -0.36283959 0.1017233 -0.82279138 -0.3674507 -389.29062 0 1149800 -389.29062 -389.29062 0.048684416 0.055209822 0.0957467 -0.0049032746 -389.29062 0 1149900 -389.29062 -389.29062 0.00022619291 -0.02082091 0.048961248 -0.02746176 -389.29062 0 1149943 -389.29062 -389.29062 -0.008579004 -0.022849027 -0.025658097 0.022770112 -389.29062 0 Loop time of 0.434573 on 1 procs for 426 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288823288 -389.290618149 -389.290618149 Force two-norm initial, final = 0.470843 5.39387e-05 Force max component initial, final = 0.427123 3.09359e-05 Final line search alpha, max atom move = 1 3.09359e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37092 | 0.37092 | 0.37092 | 0.0 | 85.35 Neigh | 0.014736 | 0.014736 | 0.014736 | 0.0 | 3.39 Comm | 0.012393 | 0.012393 | 0.012393 | 0.0 | 2.85 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.09 Other | | 0.03605 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1149943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149943 -389.24584 -389.24584 182.92977 147.83194 30.396814 370.56056 -389.24584 0 1150000 -389.2475 -389.2475 1.2350517 -0.30699273 2.6514428 1.360705 -389.2475 0 1150100 -389.24768 -389.24768 -2.2068379 -0.96993646 -2.6614247 -2.9891524 -389.24768 0 1150200 -389.24768 -389.24768 -1.3391774 -1.3021802 -2.2328737 -0.48247826 -389.24768 0 1150300 -389.24769 -389.24769 0.23395693 -6.8308018 0.38266969 7.1500029 -389.24769 0 1150400 -389.24769 -389.24769 0.45471836 0.29857997 0.70104944 0.36452567 -389.24769 0 1150500 -389.24769 -389.24769 0.35652845 0.29692717 -0.029767491 0.80242566 -389.24769 0 1150600 -389.24769 -389.24769 0.39374474 0.152586 0.76971232 0.25893589 -389.24769 0 1150700 -389.24769 -389.24769 -0.027986492 -0.026339168 -0.026117799 -0.03150251 -389.24769 0 1150800 -389.24769 -389.24769 2.7132367e-06 -0.0029746491 0.0031080755 -0.0001252867 -389.24769 0 1150900 -389.24769 -389.24769 6.155583e-08 -2.122148e-05 4.6078636e-05 -2.4672489e-05 -389.24769 0 1151000 -389.24769 -389.24769 3.0481195e-07 1.8886103e-06 1.1094961e-06 -2.0836706e-06 -389.24769 0 1151100 -389.24769 -389.24769 1.0311064e-08 1.5338342e-08 -2.4710939e-09 1.8065942e-08 -389.24769 0 1151103 -389.24769 -389.24769 -3.3419083e-09 -4.1847741e-09 -2.2233021e-09 -3.6176486e-09 -389.24769 0 Loop time of 1.14667 on 1 procs for 1160 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245836113 -389.247690746 -389.247690746 Force two-norm initial, final = 0.491935 7.98763e-12 Force max component initial, final = 0.44669 5.04573e-12 Final line search alpha, max atom move = 1 5.04573e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99601 | 0.99601 | 0.99601 | 0.0 | 86.86 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 1.98 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 2.73 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.10 Other | | 0.09538 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1151103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151103 -389.21237 -389.21237 176.28656 142.8354 27.863693 358.16059 -389.21237 0 1151200 -389.21395 -389.21395 -13.779688 -12.992299 -18.982026 -9.3647391 -389.21395 0 1151300 -389.21398 -389.21398 0.32338899 0.54505359 0.20426918 0.2208442 -389.21398 0 1151400 -389.21398 -389.21398 -0.077552534 -0.06810376 -0.091297815 -0.073256025 -389.21398 0 1151500 -389.21398 -389.21398 -0.14656264 -0.16173587 -0.13748335 -0.14046869 -389.21398 0 1151600 -389.21398 -389.21398 -6.0491276e-06 -8.6161495e-06 -2.9369612e-05 1.9838378e-05 -389.21398 0 1151700 -389.21398 -389.21398 1.4422987e-05 7.4137635e-06 6.6166151e-06 2.9238582e-05 -389.21398 0 1151800 -389.21398 -389.21398 1.4058067e-08 2.1588187e-08 1.4143718e-07 -1.2085117e-07 -389.21398 0 1151900 -389.21398 -389.21398 2.8470726e-10 -3.2457609e-08 7.6438833e-09 2.5667848e-08 -389.21398 0 1151908 -389.21398 -389.21398 1.0874909e-08 1.1949569e-08 1.3239685e-08 7.4354732e-09 -389.21398 0 Loop time of 0.869521 on 1 procs for 805 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212374579 -389.213978252 -389.213978252 Force two-norm initial, final = 0.473496 2.57979e-11 Force max component initial, final = 0.431893 1.59746e-11 Final line search alpha, max atom move = 1 1.59746e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73325 | 0.73325 | 0.73325 | 0.0 | 84.33 Neigh | 0.037709 | 0.037709 | 0.037709 | 0.0 | 4.34 Comm | 0.024753 | 0.024753 | 0.024753 | 0.0 | 2.85 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.09 Other | | 0.07284 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1151908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151908 -389.1897 -389.1897 153.59541 118.63676 25.105059 317.04441 -389.1897 0 1152000 -389.19078 -389.19078 -14.58888 -19.502389 0.31242956 -24.576682 -389.19078 0 1152100 -389.1908 -389.1908 -0.46376889 -0.18317481 -1.271203 0.063071156 -389.1908 0 1152200 -389.19081 -389.19081 -1.3235363 -2.6655075 -0.79927472 -0.50582662 -389.19081 0 1152300 -389.19081 -389.19081 0.014750658 -0.10662545 0.1257553 0.025122126 -389.19081 0 1152400 -389.19081 -389.19081 0.016379101 -0.00062946327 0.074737321 -0.024970554 -389.19081 0 1152500 -389.19081 -389.19081 0.030941067 0.005357426 0.052264498 0.035201277 -389.19081 0 1152600 -389.19081 -389.19081 0.0049306602 0.0056486677 0.004881289 0.0042620239 -389.19081 0 1152700 -389.19081 -389.19081 5.8773061e-08 5.3138966e-05 3.4273688e-05 -8.7236335e-05 -389.19081 0 1152800 -389.19081 -389.19081 -2.0671041e-09 -2.4059583e-08 1.2350924e-08 5.5073469e-09 -389.19081 0 1152899 -389.19081 -389.19081 -1.7100638e-10 -1.2740757e-09 1.0440957e-09 -2.8303916e-10 -389.19081 0 Loop time of 1.00266 on 1 procs for 991 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189698685 -389.190806488 -389.190806488 Force two-norm initial, final = 0.414177 4.6291e-12 Force max component initial, final = 0.382446 1.53722e-12 Final line search alpha, max atom move = 1 1.53722e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87292 | 0.87292 | 0.87292 | 0.0 | 87.06 Neigh | 0.017235 | 0.017235 | 0.017235 | 0.0 | 1.72 Comm | 0.027038 | 0.027038 | 0.027038 | 0.0 | 2.70 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.10 Other | | 0.08426 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1152899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152899 -389.17764 -389.17764 118.12053 77.285928 22.753542 254.32213 -389.17764 0 1152900 -389.17767 -389.17767 -60.530133 -84.067663 -119.3071 21.784364 -389.17767 0 1153000 -389.17821 -389.17821 -2.5615373 -4.042551 -0.82617857 -2.8158824 -389.17821 0 1153100 -389.17821 -389.17821 -0.47736109 -0.22100176 -0.65822015 -0.55286135 -389.17821 0 1153200 -389.17821 -389.17821 -0.37226083 -0.52937872 -0.42703137 -0.1603724 -389.17821 0 1153300 -389.17821 -389.17821 -0.048746087 -0.037996811 -0.063056459 -0.045184993 -389.17821 0 1153400 -389.17821 -389.17821 2.2954826e-05 0.00029099465 -0.00040786859 0.00018573841 -389.17821 0 1153500 -389.17821 -389.17821 -4.1793447e-07 1.6059131e-05 -1.7018457e-05 -2.9447796e-07 -389.17821 0 1153600 -389.17821 -389.17821 1.0428558e-07 2.9582139e-06 -1.5492162e-06 -1.096141e-06 -389.17821 0 1153700 -389.17821 -389.17821 -6.3950585e-08 -4.6885181e-08 -2.3611429e-07 9.1147717e-08 -389.17821 0 1153743 -389.17821 -389.17821 3.767783e-09 7.2604549e-09 -2.493517e-09 6.536411e-09 -389.17821 0 Loop time of 0.814688 on 1 procs for 844 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 = -389.177641908 -389.17821278 -389.17821278 Force two-norm initial, final = 0.324177 3.25539e-11 Force max component initial, final = 0.306878 9.54606e-12 Final line search alpha, max atom move = 1 9.54606e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70347 | 0.70347 | 0.70347 | 0.0 | 86.35 Neigh | 0.019788 | 0.019788 | 0.019788 | 0.0 | 2.43 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 2.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.09 Other | | 0.06793 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 46 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 : 1153743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153743 -389.17543 -389.17543 75.688521 25.969611 21.876137 179.21981 -389.17543 0 1153800 -389.17559 -389.17559 -5.2425878 -2.26317 -2.3680989 -11.096494 -389.17559 0 1153900 -389.17562 -389.17562 3.4376847 0.44111604 6.7234597 3.1484784 -389.17562 0 1154000 -389.17563 -389.17563 -0.091130994 -0.11915326 -0.084473285 -0.069766439 -389.17563 0 1154100 -389.17563 -389.17563 0.059848572 0.011786513 0.014926875 0.15283233 -389.17563 0 1154200 -389.17563 -389.17563 6.0875843e-05 0.00034864916 -0.00075264366 0.00058662203 -389.17563 0 1154300 -389.17563 -389.17563 1.0655538e-05 9.6019596e-06 1.2073262e-05 1.0291392e-05 -389.17563 0 1154400 -389.17563 -389.17563 9.1057062e-09 -3.3504485e-08 9.3734809e-08 -3.2913205e-08 -389.17563 0 1154465 -389.17563 -389.17563 1.7777727e-08 1.5516928e-08 2.7343242e-08 1.047301e-08 -389.17563 0 Loop time of 0.730528 on 1 procs for 722 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175430236 -389.175626602 -389.175626602 Force two-norm initial, final = 0.221063 4.06744e-11 Force max component initial, final = 0.216305 3.30081e-11 Final line search alpha, max atom move = 1 3.30081e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60997 | 0.60997 | 0.60997 | 0.0 | 83.50 Neigh | 0.039117 | 0.039117 | 0.039117 | 0.0 | 5.35 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 2.92 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.09 Other | | 0.05929 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 86 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 : 1154465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154465 -389.1823 -389.1823 31.788683 -26.714547 23.014174 99.066422 -389.1823 0 1154500 -389.18238 -389.18238 6.0251502 4.3261447 6.5712392 7.1780666 -389.18238 0 1154600 -389.18239 -389.18239 0.30067469 0.42943819 0.018288884 0.454297 -389.18239 0 1154700 -389.18239 -389.18239 -0.018050788 0.1656236 -0.24729184 0.027515878 -389.18239 0 1154800 -389.18239 -389.18239 -1.3052506e-05 0.00061169787 -0.00059415168 -5.6703702e-05 -389.18239 0 1154900 -389.18239 -389.18239 5.084351e-09 2.7487726e-08 1.0257344e-07 -1.1480812e-07 -389.18239 0 1154974 -389.18239 -389.18239 -1.8479062e-08 -2.294016e-08 -1.6188024e-09 -3.0878224e-08 -389.18239 0 Loop time of 0.498849 on 1 procs for 509 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.182300367 -389.182385786 -389.182385786 Force two-norm initial, final = 0.130391 7.36815e-11 Force max component initial, final = 0.119582 3.727e-11 Final line search alpha, max atom move = 1 3.727e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43261 | 0.43261 | 0.43261 | 0.0 | 86.72 Neigh | 0.0081017 | 0.0081017 | 0.0081017 | 0.0 | 1.62 Comm | 0.015106 | 0.015106 | 0.015106 | 0.0 | 3.03 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.10 Other | | 0.04244 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1154974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154974 -389.19761 -389.19761 -9.2228869 -73.632995 25.575074 20.389261 -389.19761 0 1155000 -389.19783 -389.19783 -4.7858541 1.6174891 -7.1274926 -8.8475588 -389.19783 0 1155100 -389.19783 -389.19783 0.84066245 1.0945228 1.4000292 0.027435358 -389.19783 0 1155200 -389.19783 -389.19783 -0.47534835 -0.25745008 -0.76747604 -0.40111893 -389.19783 0 1155300 -389.19783 -389.19783 -0.023301769 -0.092066562 -0.022385916 0.044547171 -389.19783 0 1155371 -389.19783 -389.19783 -0.018682527 -0.035889025 -0.027907532 0.0077489754 -389.19783 0 Loop time of 0.401621 on 1 procs for 397 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197614876 -389.197834884 -389.197834884 Force two-norm initial, final = 0.109796 5.58625e-05 Force max component initial, final = 0.0888852 4.33268e-05 Final line search alpha, max atom move = 1 4.33268e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34606 | 0.34606 | 0.34606 | 0.0 | 86.17 Neigh | 0.0097296 | 0.0097296 | 0.0097296 | 0.0 | 2.42 Comm | 0.01117 | 0.01117 | 0.01117 | 0.0 | 2.78 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.09 Other | | 0.0342 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1155371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155371 -389.22064 -389.22064 -44.803451 -110.64908 27.888544 -51.649822 -389.22064 0 1155400 -389.22111 -389.22111 -4.2530004 -17.076034 9.9012383 -5.5842058 -389.22111 0 1155500 -389.22113 -389.22113 -0.2414132 -0.17249348 -0.17471412 -0.37703202 -389.22113 0 1155600 -389.22113 -389.22113 -0.26307458 0.018279385 -0.1280598 -0.67944332 -389.22113 0 1155700 -389.22113 -389.22113 -0.62824341 -0.9293661 -0.55295735 -0.40240678 -389.22113 0 1155800 -389.22113 -389.22113 -0.0061247597 0.14267641 -0.096953865 -0.064096826 -389.22113 0 1155900 -389.22113 -389.22113 0.00090994156 0.0078685783 -0.0085252777 0.0033865241 -389.22113 0 1156000 -389.22113 -389.22113 -0.004951301 -0.005227907 -0.0060239792 -0.0036020168 -389.22113 0 1156100 -389.22113 -389.22113 0.00049396407 -0.00065446097 0.0014635151 0.00067283806 -389.22113 0 1156200 -389.22113 -389.22113 -1.3086025e-07 2.1229877e-06 -2.0527367e-07 -2.3102948e-06 -389.22113 0 1156296 -389.22113 -389.22113 -3.4993074e-10 -7.5024599e-10 -1.407968e-10 -1.5874943e-10 -389.22113 0 Loop time of 0.9008 on 1 procs for 925 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220635484 -389.221129305 -389.221129305 Force two-norm initial, final = 0.166389 2.55374e-12 Force max component initial, final = 0.133563 9.05656e-13 Final line search alpha, max atom move = 1 9.05656e-13 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79454 | 0.79454 | 0.79454 | 0.0 | 88.20 Neigh | 0.0025048 | 0.0025048 | 0.0025048 | 0.0 | 0.28 Comm | 0.024445 | 0.024445 | 0.024445 | 0.0 | 2.71 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.10 Other | | 0.07821 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1156296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156296 -389.25013 -389.25013 -72.907588 -134.90204 28.956546 -112.77727 -389.25013 0 1156300 -389.25035 -389.25035 -244.04997 -84.827676 -472.29445 -175.0278 -389.25035 0 1156400 -389.25089 -389.25089 -1.9319022 -2.5700759 -1.0666774 -2.1589531 -389.25089 0 1156500 -389.25089 -389.25089 0.11278662 0.0042275719 0.47215839 -0.13802609 -389.25089 0 1156600 -389.25089 -389.25089 0.15365755 0.501665 -0.25245503 0.21176267 -389.25089 0 1156700 -389.25089 -389.25089 -0.036756415 -0.09243616 0.039947669 -0.057780755 -389.25089 0 1156800 -389.25089 -389.25089 -0.0031370595 -0.0023003751 -0.0032715786 -0.0038392247 -389.25089 0 1156803 -389.25089 -389.25089 0.0050372153 0.0064958587 0.0053145732 0.0033012139 -389.25089 0 Loop time of 0.503888 on 1 procs for 507 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250125875 -389.250894063 -389.250894063 Force two-norm initial, final = 0.23024 1.09016e-05 Force max component initial, final = 0.162819 7.84025e-06 Final line search alpha, max atom move = 1 7.84025e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42995 | 0.42995 | 0.42995 | 0.0 | 85.33 Neigh | 0.01669 | 0.01669 | 0.01669 | 0.0 | 3.31 Comm | 0.01453 | 0.01453 | 0.01453 | 0.0 | 2.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.10 Other | | 0.04212 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1156803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156803 -389.28399 -389.28399 -90.782721 -143.46515 28.483686 -157.3667 -389.28399 0 1156900 -389.2849 -389.2849 -2.5022585 -4.334609 -2.3456486 -0.82651797 -389.2849 0 1157000 -389.28491 -389.28491 -1.4087424 -3.3126873 -0.15856513 -0.75497492 -389.28491 0 1157100 -389.28491 -389.28491 -1.272327 0.26819088 -1.086155 -2.9990168 -389.28491 0 1157200 -389.28491 -389.28491 -0.022989356 -0.033034216 0.1369687 -0.17290256 -389.28491 0 1157300 -389.28491 -389.28491 -0.13983082 -0.14802704 -0.13822951 -0.13323592 -389.28491 0 1157400 -389.28491 -389.28491 -0.0024356541 -0.024826326 0.0050846997 0.012434664 -389.28491 0 1157500 -389.28491 -389.28491 -0.0012213757 0.0015780287 0.0017013881 -0.0069435439 -389.28491 0 1157600 -389.28491 -389.28491 -8.5125404e-07 4.1173553e-05 -2.4933153e-05 -1.8794162e-05 -389.28491 0 1157700 -389.28491 -389.28491 2.3197532e-08 -4.7580097e-08 4.5784869e-08 7.1387823e-08 -389.28491 0 1157747 -389.28491 -389.28491 -2.0334422e-09 -1.4668401e-09 -1.9387225e-09 -2.6947638e-09 -389.28491 0 Loop time of 0.93306 on 1 procs for 944 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283989308 -389.284910025 -389.284910025 Force two-norm initial, final = 0.273565 5.81305e-12 Force max component initial, final = 0.189901 3.25187e-12 Final line search alpha, max atom move = 1 3.25187e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80457 | 0.80457 | 0.80457 | 0.0 | 86.23 Neigh | 0.022407 | 0.022407 | 0.022407 | 0.0 | 2.40 Comm | 0.025892 | 0.025892 | 0.025892 | 0.0 | 2.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.0791 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1157747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157747 -389.31913 -389.31913 -96.587848 -135.43092 27.021137 -181.35376 -389.31913 0 1157800 -389.31997 -389.31997 -0.18490507 -5.8892486 6.678525 -1.3439916 -389.31997 0 1157900 -389.32002 -389.32002 -0.17662168 -0.27127599 -0.073331085 -0.18525796 -389.32002 0 1158000 -389.32002 -389.32002 -0.11597698 -0.25803373 -0.021904705 -0.067992494 -389.32002 0 1158100 -389.32002 -389.32002 0.091146186 0.22474214 0.036889632 0.011806784 -389.32002 0 1158160 -389.32002 -389.32002 -0.087900208 -0.078909572 -0.10715201 -0.077639039 -389.32002 0 Loop time of 0.419587 on 1 procs for 413 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319128663 -389.320018739 -389.320018739 Force two-norm initial, final = 0.287545 0.000185962 Force max component initial, final = 0.218806 0.000129236 Final line search alpha, max atom move = 1 0.000129236 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35285 | 0.35285 | 0.35285 | 0.0 | 84.10 Neigh | 0.019732 | 0.019732 | 0.019732 | 0.0 | 4.70 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 2.87 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.10 Other | | 0.03447 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1158160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158160 -389.35157 -389.35157 -90.96388 -114.27099 25.579242 -184.19989 -389.35157 0 1158200 -389.35223 -389.35223 -2.1322134 -3.4922588 -3.3686755 0.46429422 -389.35223 0 1158300 -389.35227 -389.35227 -0.14285933 -0.47021863 0.64708622 -0.60544558 -389.35227 0 1158400 -389.35227 -389.35227 -0.030822417 0.0019399395 -0.15048946 0.056082266 -389.35227 0 1158500 -389.35227 -389.35227 -0.0099058863 -0.022273135 0.013005476 -0.020450001 -389.35227 0 1158600 -389.35227 -389.35227 0.00034609694 0.00044986403 -0.00038977629 0.00097820309 -389.35227 0 1158700 -389.35227 -389.35227 -3.6266287e-06 -2.9178697e-06 -1.6329014e-07 -7.7987262e-06 -389.35227 0 1158800 -389.35227 -389.35227 -6.5909174e-07 -7.7237639e-07 -7.2904195e-07 -4.758569e-07 -389.35227 0 1158832 -389.35227 -389.35227 2.6840467e-07 1.6178345e-07 3.1051618e-07 3.3291439e-07 -389.35227 0 Loop time of 0.665645 on 1 procs for 672 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 = -389.35157244 -389.352269523 -389.352269523 Force two-norm initial, final = 0.272971 5.83888e-10 Force max component initial, final = 0.222197 4.01605e-10 Final line search alpha, max atom move = 1 4.01605e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57721 | 0.57721 | 0.57721 | 0.0 | 86.72 Neigh | 0.012639 | 0.012639 | 0.012639 | 0.0 | 1.90 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 2.77 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.10 Other | | 0.05655 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1158832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158832 -389.37687 -389.37687 -74.909055 -85.24447 26.129536 -165.61223 -389.37687 0 1158900 -389.37729 -389.37729 -0.4360882 -0.15566732 -1.0527811 -0.099816161 -389.37729 0 1159000 -389.37729 -389.37729 -1.0173991 -1.230649 -1.1859226 -0.63562582 -389.37729 0 1159100 -389.37729 -389.37729 -0.60194099 -1.1003253 -0.10624204 -0.59925566 -389.37729 0 1159200 -389.37729 -389.37729 0.11761001 0.16755289 -0.018356173 0.2036333 -389.37729 0 1159300 -389.37729 -389.37729 0.065911714 0.061679907 0.080236799 0.055818435 -389.37729 0 1159400 -389.37729 -389.37729 -0.00017799076 -0.00045341518 -0.00025804418 0.00017748707 -389.37729 0 1159500 -389.37729 -389.37729 1.8652633e-05 1.8583352e-05 1.6608273e-05 2.0766274e-05 -389.37729 0 1159513 -389.37729 -389.37729 6.7702086e-07 -2.7662765e-07 1.2964047e-06 1.0112856e-06 -389.37729 0 Loop time of 0.644027 on 1 procs for 681 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.376874133 -389.377291539 -389.377291539 Force two-norm initial, final = 0.2328 4.62959e-09 Force max component initial, final = 0.199741 1.56318e-09 Final line search alpha, max atom move = 1 1.56318e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55547 | 0.55547 | 0.55547 | 0.0 | 86.25 Neigh | 0.016654 | 0.016654 | 0.016654 | 0.0 | 2.59 Comm | 0.017973 | 0.017973 | 0.017973 | 0.0 | 2.79 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.09 Other | | 0.05318 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1159513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159513 -389.39067 -389.39067 -50.906992 -55.174245 30.26067 -127.8074 -389.39067 0 1159600 -389.39083 -389.39083 -2.3374611 -2.7773848 -2.3965869 -1.8384116 -389.39083 0 1159700 -389.39083 -389.39083 -0.0038728957 -0.0030518127 -0.027090707 0.018523833 -389.39083 0 1159800 -389.39083 -389.39083 -0.00055537976 -0.00015330771 -0.0004775729 -0.0010352587 -389.39083 0 1159900 -389.39083 -389.39083 -0.00014507116 -0.00011315263 -0.00017528903 -0.00014677181 -389.39083 0 1160000 -389.39083 -389.39083 -1.4277499e-07 4.2297586e-08 -1.4125087e-07 -3.2937168e-07 -389.39083 0 1160081 -389.39083 -389.39083 -3.933014e-09 -4.3800273e-09 -4.0023622e-09 -3.4166525e-09 -389.39083 0 Loop time of 0.58086 on 1 procs for 568 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3906706 -389.390829107 -389.390829107 Force two-norm initial, final = 0.173818 9.11368e-12 Force max component initial, final = 0.154124 5.28157e-12 Final line search alpha, max atom move = 1 5.28157e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49313 | 0.49313 | 0.49313 | 0.0 | 84.90 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 3.74 Comm | 0.016441 | 0.016441 | 0.016441 | 0.0 | 2.83 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.09 Other | | 0.04891 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1160081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160081 -389.38931 -389.38931 -21.5523 -30.48125 39.303675 -73.479326 -389.38931 0 1160100 -389.38933 -389.38933 2.3971508 1.9479083 12.414156 -7.1706116 -389.38933 0 1160200 -389.38934 -389.38934 -0.19387821 -0.030282409 -0.13727165 -0.41408059 -389.38934 0 1160300 -389.38934 -389.38934 -0.096161552 -0.070617086 -0.22354774 0.0056801677 -389.38934 0 1160400 -389.38934 -389.38934 -0.057777488 -0.12629922 -0.024725282 -0.022307958 -389.38934 0 1160500 -389.38934 -389.38934 -2.3831805e-05 -0.0020219569 0.00096528697 0.00098517448 -389.38934 0 1160600 -389.38934 -389.38934 0.00011292236 0.00014480862 9.4593225e-05 9.9365234e-05 -389.38934 0 1160700 -389.38934 -389.38934 -5.2091579e-09 1.0680399e-07 4.5255184e-09 -1.2695698e-07 -389.38934 0 1160800 -389.38934 -389.38934 3.4691443e-09 1.8174296e-09 1.5246006e-09 7.0654026e-09 -389.38934 0 1160811 -389.38934 -389.38934 -1.3397376e-08 -2.4522148e-08 -2.8070029e-08 1.2400048e-08 -389.38934 0 Loop time of 0.694809 on 1 procs for 730 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389305997 -389.389339498 -389.389339498 Force two-norm initial, final = 0.107734 4.77253e-11 Force max component initial, final = 0.0886013 3.38428e-11 Final line search alpha, max atom move = 1 3.38428e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60927 | 0.60927 | 0.60927 | 0.0 | 87.69 Neigh | 0.0065825 | 0.0065825 | 0.0065825 | 0.0 | 0.95 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 2.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.10 Other | | 0.05906 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1160811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160811 -389.37051 -389.37051 12.976947 -10.244227 52.864464 -3.6893959 -389.37051 0 1160900 -389.37065 -389.37065 -1.3729622 -2.39551 -1.403811 -0.3195655 -389.37065 0 1161000 -389.37066 -389.37066 -0.52055139 -0.18143283 -0.56400517 -0.81621616 -389.37066 0 1161100 -389.37066 -389.37066 -0.19735283 -0.2131527 -0.35863268 -0.020273109 -389.37066 0 1161200 -389.37066 -389.37066 -0.011841877 -0.011202004 -0.012265438 -0.012058189 -389.37066 0 1161300 -389.37066 -389.37066 6.6452995e-05 7.6942454e-05 2.4721176e-06 0.00011994441 -389.37066 0 1161400 -389.37066 -389.37066 2.542666e-06 -1.6260753e-05 3.6772946e-05 -1.2884195e-05 -389.37066 0 1161500 -389.37066 -389.37066 -5.2210773e-08 -9.4214072e-08 -1.0673284e-07 4.4314594e-08 -389.37066 0 1161600 -389.37066 -389.37066 2.992796e-08 -1.5556097e-08 2.5583577e-08 7.97564e-08 -389.37066 0 1161690 -389.37066 -389.37066 6.7725141e-10 9.6314993e-10 3.3439032e-09 -2.2752989e-09 -389.37066 0 Loop time of 0.84955 on 1 procs for 879 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370505699 -389.370655102 -389.370655102 Force two-norm initial, final = 0.0790495 5.34619e-12 Force max component initial, final = 0.0637417 4.0317e-12 Final line search alpha, max atom move = 1 4.0317e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74771 | 0.74771 | 0.74771 | 0.0 | 88.01 Neigh | 0.0046849 | 0.0046849 | 0.0046849 | 0.0 | 0.55 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.10 Other | | 0.07297 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1161690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161690 -389.33391 -389.33391 54.836592 12.362783 69.448298 82.698694 -389.33391 0 1161700 -389.33445 -389.33445 4.6649043 41.94173 -26.368884 -1.5781327 -389.33445 0 1161800 -389.33453 -389.33453 -0.0030506059 0.041761338 -0.088537758 0.037624602 -389.33453 0 1161900 -389.33453 -389.33453 0.054377304 0.10829685 0.029951015 0.024884048 -389.33453 0 1162000 -389.33453 -389.33453 -0.036963066 0.014956101 0.0050381641 -0.13088346 -389.33453 0 1162100 -389.33453 -389.33453 0.12182126 0.083979567 0.12806945 0.15341477 -389.33453 0 1162200 -389.33453 -389.33453 0.0023568004 -0.018419325 -0.022017304 0.04750703 -389.33453 0 1162300 -389.33453 -389.33453 0.0079176553 0.019161423 0.018655979 -0.014064437 -389.33453 0 1162400 -389.33453 -389.33453 5.4108979e-05 -6.2665518e-06 7.0368505e-05 9.8224984e-05 -389.33453 0 1162467 -389.33453 -389.33453 6.7683289e-05 8.445768e-05 8.4600982e-05 3.3991205e-05 -389.33453 0 Loop time of 0.755979 on 1 procs for 777 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333906505 -389.334525955 -389.334525955 Force two-norm initial, final = 0.154991 1.50933e-07 Force max component initial, final = 0.0997176 1.02013e-07 Final line search alpha, max atom move = 1 1.02013e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66284 | 0.66284 | 0.66284 | 0.0 | 87.68 Neigh | 0.0066149 | 0.0066149 | 0.0066149 | 0.0 | 0.88 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 2.78 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.10 Other | | 0.06457 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1162467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162467 -389.28141 -389.28141 105.64688 47.803322 86.956351 182.18096 -389.28141 0 1162500 -389.28288 -389.28288 13.650119 8.8815992 18.305067 13.76369 -389.28288 0 1162600 -389.28296 -389.28296 0.12205255 0.30964911 0.13559699 -0.079088438 -389.28296 0 1162700 -389.28296 -389.28296 0.22515846 0.27548127 0.2035884 0.19640572 -389.28296 0 1162800 -389.28296 -389.28296 -0.00010303755 6.5677455e-06 -8.7871971e-06 -0.0003068932 -389.28296 0 1162900 -389.28296 -389.28296 -5.0132155e-09 -1.3258958e-07 6.3490084e-08 5.4059851e-08 -389.28296 0 1163000 -389.28296 -389.28296 -2.9161015e-09 -6.024606e-09 -4.8749418e-09 2.1512434e-09 -389.28296 0 1163002 -389.28296 -389.28296 -9.7331632e-09 -5.4090423e-09 -5.8044715e-09 -1.7985976e-08 -389.28296 0 Loop time of 0.526539 on 1 procs for 535 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 = -389.281407195 -389.282963159 -389.282963159 Force two-norm initial, final = 0.278096 2.80626e-11 Force max component initial, final = 0.219698 2.16898e-11 Final line search alpha, max atom move = 1 2.16898e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44721 | 0.44721 | 0.44721 | 0.0 | 84.93 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 3.62 Comm | 0.015448 | 0.015448 | 0.015448 | 0.0 | 2.93 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.09 Other | | 0.0442 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1163002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163002 -389.21755 -389.21755 161.78679 95.420247 102.77431 287.1658 -389.21755 0 1163100 -389.22055 -389.22055 11.039105 15.757621 6.6561817 10.703512 -389.22055 0 1163200 -389.22056 -389.22056 1.248863 0.8985027 0.92897817 1.9191081 -389.22056 0 1163300 -389.22056 -389.22056 0.1199009 -0.0047433676 0.19898026 0.1654658 -389.22056 0 1163400 -389.22056 -389.22056 0.034056416 0.025297973 0.030128216 0.046743058 -389.22056 0 1163500 -389.22056 -389.22056 0.00041120212 0.00050892034 0.0003875872 0.00033709881 -389.22056 0 1163600 -389.22056 -389.22056 -1.6274865e-05 1.1820358e-06 -5.3436604e-05 3.4299739e-06 -389.22056 0 1163700 -389.22056 -389.22056 -4.4443228e-08 -3.1936691e-08 8.912252e-10 -1.0228422e-07 -389.22056 0 1163751 -389.22056 -389.22056 -3.6462384e-08 -4.9728155e-08 -2.7893856e-08 -3.1765142e-08 -389.22056 0 Loop time of 0.767028 on 1 procs for 749 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217550079 -389.22055786 -389.22055786 Force two-norm initial, final = 0.416513 7.9759e-11 Force max component initial, final = 0.346382 6.0011e-11 Final line search alpha, max atom move = 1 6.0011e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64626 | 0.64626 | 0.64626 | 0.0 | 84.26 Neigh | 0.034128 | 0.034128 | 0.034128 | 0.0 | 4.45 Comm | 0.022013 | 0.022013 | 0.022013 | 0.0 | 2.87 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.09 Other | | 0.06369 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1163751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163751 -389.14936 -389.14936 217.8502 151.25559 114.0334 388.26162 -389.14936 0 1163800 -389.15398 -389.15398 0.53892114 -38.971008 56.788684 -16.200913 -389.15398 0 1163900 -389.15424 -389.15424 -0.94096412 0.26952038 -1.5341546 -1.5582582 -389.15424 0 1164000 -389.15425 -389.15425 3.5019091 3.5927456 5.1503161 1.7626656 -389.15425 0 1164100 -389.15425 -389.15425 0.47637867 0.44658418 1.0688211 -0.086269312 -389.15425 0 1164200 -389.15425 -389.15425 0.058553054 0.076575871 0.039344139 0.059739152 -389.15425 0 1164300 -389.15425 -389.15425 0.022491135 0.036744586 0.011522533 0.019206287 -389.15425 0 1164400 -389.15425 -389.15425 0.00197199 0.0046501914 0.00073070709 0.00053507156 -389.15425 0 1164500 -389.15425 -389.15425 1.3036906e-07 2.3654175e-06 -1.4449451e-06 -5.2936516e-07 -389.15425 0 1164600 -389.15425 -389.15425 7.4812444e-08 4.3127168e-08 -3.3464609e-07 5.1595625e-07 -389.15425 0 1164700 -389.15425 -389.15425 2.1611949e-09 2.641746e-09 2.0030999e-09 1.8387389e-09 -389.15425 0 1164709 -389.15425 -389.15425 -7.8460025e-09 -5.5518919e-10 -1.3625859e-08 -9.3569591e-09 -389.15425 0 Loop time of 0.977044 on 1 procs for 958 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14936354 -389.154250392 -389.154250392 Force two-norm initial, final = 0.554087 2.02821e-11 Force max component initial, final = 0.468493 1.6449e-11 Final line search alpha, max atom move = 1 1.6449e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81519 | 0.81519 | 0.81519 | 0.0 | 83.43 Neigh | 0.050983 | 0.050983 | 0.050983 | 0.0 | 5.22 Comm | 0.02856 | 0.02856 | 0.02856 | 0.0 | 2.92 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.10 Other | | 0.08116 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 106 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 : 1164709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164709 -389.08546 -389.08546 267.59779 210.26398 118.10739 474.42199 -389.08546 0 1164800 -389.09229 -389.09229 11.809091 -9.0259505 14.998641 29.454582 -389.09229 0 1164900 -389.09233 -389.09233 5.7935185 7.2137405 4.703628 5.463187 -389.09233 0 1165000 -389.09233 -389.09233 0.033730811 0.16839248 -0.22919751 0.16199746 -389.09233 0 1165100 -389.09233 -389.09233 0.022353976 0.35598573 -0.44213752 0.15321372 -389.09233 0 1165200 -389.09233 -389.09233 -0.0035663327 -0.010977207 -0.0066974804 0.0069756896 -389.09233 0 1165300 -389.09233 -389.09233 0.00012725614 0.00013737873 0.00015145824 9.2931456e-05 -389.09233 0 1165400 -389.09233 -389.09233 -5.3274855e-06 -5.8909085e-06 -5.9592987e-06 -4.1322493e-06 -389.09233 0 1165500 -389.09233 -389.09233 -4.7423001e-09 -4.7462914e-09 -3.7473933e-09 -5.7332156e-09 -389.09233 0 1165525 -389.09233 -389.09233 -2.072374e-09 -1.7103328e-09 -3.8194857e-09 -6.8730367e-10 -389.09233 0 Loop time of 0.850451 on 1 procs for 816 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085456235 -389.092329706 -389.092329706 Force two-norm initial, final = 0.675212 6.65609e-12 Force max component initial, final = 0.572752 4.61421e-12 Final line search alpha, max atom move = 1 4.61421e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71235 | 0.71235 | 0.71235 | 0.0 | 83.76 Neigh | 0.042837 | 0.042837 | 0.042837 | 0.0 | 5.04 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 2.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.09 Other | | 0.06974 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 99 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 : 1165525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165525 -389.03421 -389.03421 303.98768 265.4086 113.4398 533.11463 -389.03421 0 1165600 -389.04227 -389.04227 -32.753753 -44.180815 -36.248747 -17.831695 -389.04227 0 1165700 -389.04253 -389.04253 -6.1039994 -0.69001074 -6.6290405 -10.992947 -389.04253 0 1165800 -389.04254 -389.04254 -3.7356985 0.26605869 -6.4685871 -5.004567 -389.04254 0 1165900 -389.04254 -389.04254 2.1341045 3.4167605 -1.7657295 4.7512826 -389.04254 0 1166000 -389.04255 -389.04255 0.59324141 1.0896404 0.25883399 0.43124982 -389.04255 0 1166100 -389.04255 -389.04255 0.61600793 0.39874024 1.2100437 0.23923989 -389.04255 0 1166200 -389.04255 -389.04255 0.44794709 0.062674744 0.47523128 0.80593524 -389.04255 0 1166300 -389.04255 -389.04255 -0.060164796 -0.05099317 -0.053680087 -0.075821131 -389.04255 0 1166400 -389.04255 -389.04255 -0.0020004573 -0.0010239357 0.0014695768 -0.006447013 -389.04255 0 1166500 -389.04255 -389.04255 -0.0030752436 -0.0081358077 -0.008684189 0.0075942659 -389.04255 0 1166600 -389.04255 -389.04255 2.5530706e-06 -5.9308437e-06 -7.5762306e-06 2.1166286e-05 -389.04255 0 1166700 -389.04255 -389.04255 1.0728265e-08 4.9502309e-10 1.3154801e-08 1.853497e-08 -389.04255 0 1166800 -389.04255 -389.04255 -7.5530231e-08 -6.0529252e-08 -7.6555852e-08 -8.950559e-08 -389.04255 0 1166815 -389.04255 -389.04255 -1.5427315e-09 3.0028893e-09 2.3784692e-09 -1.0009553e-08 -389.04255 0 Loop time of 1.37597 on 1 procs for 1290 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 = -389.034208805 -389.042549252 -389.042549252 Force two-norm initial, final = 0.762819 1.43434e-11 Force max component initial, final = 0.64404 1.20919e-11 Final line search alpha, max atom move = 1 1.20919e-11 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 84.39 Neigh | 0.058191 | 0.058191 | 0.058191 | 0.0 | 4.23 Comm | 0.03916 | 0.03916 | 0.03916 | 0.0 | 2.85 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.10 Other | | 0.1159 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166815 -389.05971 -389.05971 -175.49145 -58.244607 -153.5996 -314.63016 -389.05971 0 1166900 -389.06173 -389.06173 0.78903301 -1.9633488 2.7676525 1.5627954 -389.06173 0 1167000 -389.06179 -389.06179 0.83426324 0.039598104 1.2318235 1.2313681 -389.06179 0 1167100 -389.06179 -389.06179 0.5979604 0.28937004 0.40623762 1.0982736 -389.06179 0 1167200 -389.06179 -389.06179 0.25122452 0.21983371 0.28914489 0.24469495 -389.06179 0 1167300 -389.06179 -389.06179 -0.02106009 0.0031346346 -0.18093756 0.11462266 -389.06179 0 1167400 -389.06179 -389.06179 -0.077552538 -0.066656766 -0.095810306 -0.070190544 -389.06179 0 1167500 -389.06179 -389.06179 -0.037706453 -0.049455947 -0.028360818 -0.035302593 -389.06179 0 1167600 -389.06179 -389.06179 -0.00027446969 -6.9924204e-05 -0.00016838704 -0.00058509783 -389.06179 0 1167700 -389.06179 -389.06179 -2.8961416e-07 -3.3194469e-07 -3.4868693e-07 -1.8821086e-07 -389.06179 0 1167728 -389.06179 -389.06179 -1.4643673e-07 -2.8383435e-07 5.7872395e-08 -2.1334823e-07 -389.06179 0 Loop time of 0.96286 on 1 procs for 913 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 = -389.059706211 -389.061794012 -389.061794012 Force two-norm initial, final = 0.438676 5.14355e-10 Force max component initial, final = 0.380398 3.42974e-10 Final line search alpha, max atom move = 1 3.42974e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80963 | 0.80963 | 0.80963 | 0.0 | 84.09 Neigh | 0.044892 | 0.044892 | 0.044892 | 0.0 | 4.66 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 2.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.10 Other | | 0.0795 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 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 : 1167728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167728 -389.01483 -389.01483 301.14894 288.16486 88.142771 527.1392 -389.01483 0 1167800 -389.02235 -389.02235 17.646283 3.7119204 49.188446 0.038481677 -389.02235 0 1167900 -389.02261 -389.02261 1.2476745 2.7660386 -0.7749345 1.7519193 -389.02261 0 1168000 -389.02262 -389.02262 1.4649209 2.6800061 1.7096615 0.0050952854 -389.02262 0 1168100 -389.02262 -389.02262 0.60033073 0.2758679 0.46763468 1.0574896 -389.02262 0 1168200 -389.02262 -389.02262 0.18252545 0.029291944 0.17149978 0.34678464 -389.02262 0 1168300 -389.02262 -389.02262 0.17163179 0.081314344 0.29431738 0.13926365 -389.02262 0 1168371 -389.02262 -389.02262 -0.06396553 -0.064755798 -0.13238825 0.0052474533 -389.02262 0 Loop time of 0.674598 on 1 procs for 643 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014826877 -389.022622864 -389.022622864 Force two-norm initial, final = 0.759809 0.000183385 Force max component initial, final = 0.63705 0.000160147 Final line search alpha, max atom move = 1 0.000160147 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 82.33 Neigh | 0.043068 | 0.043068 | 0.043068 | 0.0 | 6.38 Comm | 0.020353 | 0.020353 | 0.020353 | 0.0 | 3.02 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.05509 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 97 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 : 1168371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168371 -388.9929 -388.9929 297.85741 309.46242 71.837948 512.27187 -388.9929 0 1168400 -388.9987 -388.9987 24.204541 27.325661 21.175414 24.112547 -388.9987 0 1168500 -388.99985 -388.99985 2.1018654 5.4126315 -3.0983031 3.9912677 -388.99985 0 1168600 -388.99986 -388.99986 -0.72889907 -0.74401597 -1.1086361 -0.33404514 -388.99986 0 1168700 -388.99986 -388.99986 -0.975858 -1.0051738 -1.6503667 -0.2720335 -388.99986 0 1168800 -388.99986 -388.99986 0.038707019 0.060550255 0.012886598 0.042684205 -388.99986 0 1168900 -388.99986 -388.99986 -0.003468362 0.0037863121 -0.019441411 0.0052500131 -388.99986 0 1169000 -388.99986 -388.99986 -0.017856775 -0.023185146 -0.0092845223 -0.021100658 -388.99986 0 1169045 -388.99986 -388.99986 0.013335536 0.0056038501 0.030825902 0.0035768568 -388.99986 0 Loop time of 0.696064 on 1 procs for 674 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992899261 -388.999863741 -388.999863741 Force two-norm initial, final = 0.750172 4.09056e-05 Force max component initial, final = 0.619579 3.73205e-05 Final line search alpha, max atom move = 1 3.73205e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58514 | 0.58514 | 0.58514 | 0.0 | 84.06 Neigh | 0.03265 | 0.03265 | 0.03265 | 0.0 | 4.69 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 2.88 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.0574 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 71 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 : 1169045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169045 -388.98591 -388.98591 268.90608 300.07602 52.720336 453.92188 -388.98591 0 1169100 -388.9907 -388.9907 37.844367 1.0574931 45.556073 66.919533 -388.9907 0 1169200 -388.99096 -388.99096 -2.1598999 3.0816194 -8.2270633 -1.3342557 -388.99096 0 1169300 -388.99097 -388.99097 -0.43974074 1.809437 -2.0727924 -1.0558668 -388.99097 0 1169400 -388.99097 -388.99097 -0.23134805 -0.36125539 -0.078609147 -0.25417961 -388.99097 0 1169500 -388.99097 -388.99097 0.030089849 0.037947449 0.037589471 0.014732628 -388.99097 0 1169600 -388.99097 -388.99097 -0.002768526 0.0028237591 -0.010041462 -0.0010878748 -388.99097 0 1169700 -388.99097 -388.99097 -0.00018711794 -0.0027064214 0.0014760404 0.00066902721 -388.99097 0 1169800 -388.99097 -388.99097 -1.3924342e-05 7.9296538e-05 0.00013287251 -0.00025394207 -388.99097 0 1169900 -388.99097 -388.99097 7.4463374e-08 6.5267137e-08 8.4998171e-08 7.3124816e-08 -388.99097 0 1169966 -388.99097 -388.99097 3.6294744e-09 2.9572555e-09 3.5287442e-09 4.4024236e-09 -388.99097 0 Loop time of 0.935697 on 1 procs for 921 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 = -388.985909123 -388.990966502 -388.990966502 Force two-norm initial, final = 0.67753 8.09477e-12 Force max component initial, final = 0.549437 5.32869e-12 Final line search alpha, max atom move = 1 5.32869e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79232 | 0.79232 | 0.79232 | 0.0 | 84.68 Neigh | 0.037903 | 0.037903 | 0.037903 | 0.0 | 4.05 Comm | 0.026819 | 0.026819 | 0.026819 | 0.0 | 2.87 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.09 Other | | 0.07765 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 84 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 : 1169966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169966 -388.98805 -388.98805 218.00113 259.75512 32.998409 361.24987 -388.98805 0 1170000 -388.99053 -388.99053 -15.171554 -12.881221 -18.783119 -13.850323 -388.99053 0 1170100 -388.99098 -388.99098 -6.4559503 -3.5512845 -6.8238922 -8.9926741 -388.99098 0 1170200 -388.99098 -388.99098 -2.2821105 -0.22651061 -3.0348161 -3.5850048 -388.99098 0 1170300 -388.99098 -388.99098 -1.2989347 -2.6411146 -0.60352792 -0.65216152 -388.99098 0 1170400 -388.99099 -388.99099 0.17965929 0.47914758 0.84011067 -0.78028037 -388.99099 0 1170500 -388.99099 -388.99099 -0.0012430843 -0.0060107392 0.00043041557 0.0018510707 -388.99099 0 1170600 -388.99099 -388.99099 -0.0040990268 -0.0028620215 -0.0042574672 -0.0051775916 -388.99099 0 1170700 -388.99099 -388.99099 8.1428262e-06 8.73132e-06 8.195431e-06 7.5017276e-06 -388.99099 0 1170800 -388.99099 -388.99099 2.444869e-08 5.0436578e-08 -2.5449701e-08 4.8359192e-08 -388.99099 0 1170813 -388.99099 -388.99099 -2.0967871e-08 -6.1293862e-08 3.9620222e-08 -4.1229974e-08 -388.99099 0 Loop time of 0.867573 on 1 procs for 847 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988051587 -388.990985846 -388.990985846 Force two-norm initial, final = 0.551266 1.04292e-10 Force max component initial, final = 0.437559 7.42648e-11 Final line search alpha, max atom move = 1 7.42648e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73485 | 0.73485 | 0.73485 | 0.0 | 84.70 Neigh | 0.035228 | 0.035228 | 0.035228 | 0.0 | 4.06 Comm | 0.024663 | 0.024663 | 0.024663 | 0.0 | 2.84 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07179 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 80 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 : 1170813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170813 -388.99355 -388.99355 153.84639 196.36875 14.704369 250.46604 -388.99355 0 1170900 -388.99481 -388.99481 -4.4580468 -15.462525 1.7736007 0.31478366 -388.99481 0 1171000 -388.99484 -388.99484 0.86630433 -0.82346557 -1.5858805 5.008259 -388.99484 0 1171100 -388.99484 -388.99484 -0.01828361 -0.30520398 0.15022141 0.10013173 -388.99484 0 1171200 -388.99484 -388.99484 0.080681889 0.010861306 0.14046273 0.090721635 -388.99484 0 1171220 -388.99484 -388.99484 0.041850335 0.079663037 0.074514489 -0.028626521 -388.99484 0 Loop time of 0.452737 on 1 procs for 407 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993545489 -388.994842635 -388.994842635 Force two-norm initial, final = 0.392674 0.000137893 Force max component initial, final = 0.303528 9.65576e-05 Final line search alpha, max atom move = 1 9.65576e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36963 | 0.36963 | 0.36963 | 0.0 | 81.64 Neigh | 0.032228 | 0.032228 | 0.032228 | 0.0 | 7.12 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 2.98 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.09 Other | | 0.03689 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 68 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 : 1171220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171220 -388.99843 -388.99843 84.599181 119.75317 -1.5786624 135.62303 -388.99843 0 1171300 -388.99876 -388.99876 2.2653529 -2.5533201 0.031033511 9.3183452 -388.99876 0 1171400 -388.99877 -388.99877 -1.9565596 -0.65729382 -2.0751389 -3.1372461 -388.99877 0 1171500 -388.99877 -388.99877 -0.88609908 -1.2453338 -2.2444892 0.83152578 -388.99877 0 1171600 -388.99877 -388.99877 -0.22117119 0.32092565 -0.18485075 -0.79958847 -388.99877 0 1171700 -388.99877 -388.99877 -0.35493398 -0.37542761 -0.4388097 -0.25056461 -388.99877 0 1171800 -388.99877 -388.99877 -0.21210592 -0.089860754 -0.36914715 -0.17730987 -388.99877 0 1171900 -388.99877 -388.99877 -0.14241272 0.012991217 -0.28829982 -0.15192955 -388.99877 0 1172000 -388.99877 -388.99877 -0.00060212172 0.013289434 -0.0049698929 -0.010125906 -388.99877 0 1172100 -388.99877 -388.99877 6.0592578e-06 9.9760112e-05 -2.8189755e-05 -5.3392583e-05 -388.99877 0 1172200 -388.99877 -388.99877 1.4444678e-05 1.7048852e-05 1.016011e-05 1.6125072e-05 -388.99877 0 1172300 -388.99877 -388.99877 2.0326832e-09 7.2224621e-09 -9.4710666e-10 -1.7730574e-10 -388.99877 0 1172400 -388.99877 -388.99877 3.3661796e-09 5.5303785e-09 2.1454835e-08 -1.6886675e-08 -388.99877 0 1172404 -388.99877 -388.99877 4.1280478e-09 4.4949298e-09 7.3898772e-09 4.9933657e-10 -388.99877 0 Loop time of 1.16827 on 1 procs for 1184 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99842935 -388.998771476 -388.998771476 Force two-norm initial, final = 0.222232 1.20511e-11 Force max component initial, final = 0.16441 8.96087e-12 Final line search alpha, max atom move = 1 8.96087e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 86.86 Neigh | 0.021144 | 0.021144 | 0.021144 | 0.0 | 1.81 Comm | 0.031816 | 0.031816 | 0.031816 | 0.0 | 2.72 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.13 Other | | 0.0988 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1172404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172404 -389.00068 -389.00068 13.333345 35.978431 -16.392326 20.41393 -389.00068 0 1172500 -389.00068 -389.00068 -0.2967007 -0.42185706 -0.016527466 -0.45171759 -389.00068 0 1172600 -389.00068 -389.00068 -0.053186908 -0.050206297 -0.077528459 -0.031825967 -389.00068 0 1172700 -389.00068 -389.00068 -0.01292963 -0.0022013976 -0.042110673 0.0055231807 -389.00068 0 1172800 -389.00068 -389.00068 8.5267299e-05 0.0059981222 0.0017238061 -0.0074661265 -389.00068 0 1172900 -389.00068 -389.00068 5.1951157e-07 8.240177e-06 -4.7678776e-06 -1.9137648e-06 -389.00068 0 1172938 -389.00068 -389.00068 8.5790267e-08 -8.0893464e-07 2.5336024e-06 -1.467297e-06 -389.00068 0 Loop time of 0.524645 on 1 procs for 534 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000680203 -389.000684447 -389.000684447 Force two-norm initial, final = 0.0539998 3.90676e-09 Force max component initial, final = 0.0436228 3.07212e-09 Final line search alpha, max atom move = 1 3.07212e-09 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46459 | 0.46459 | 0.46459 | 0.0 | 88.55 Neigh | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.15 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 2.63 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.10 Other | | 0.04483 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1172938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172938 -388.99995 -388.99995 -56.669474 -48.535922 -30.249808 -91.222693 -388.99995 0 1173000 -389.00016 -389.00016 4.6111993 4.3747184 2.2677542 7.1911254 -389.00016 0 1173100 -389.00017 -389.00017 0.122611 0.11630272 0.15029965 0.10123063 -389.00017 0 1173200 -389.00017 -389.00017 -0.00059102795 0.011830327 -0.024950375 0.011346964 -389.00017 0 1173300 -389.00017 -389.00017 0.001760157 0.0035462022 0.0023636843 -0.00062941543 -389.00017 0 1173400 -389.00017 -389.00017 5.1674551e-06 4.9722843e-06 5.0046487e-06 5.5254322e-06 -389.00017 0 1173500 -389.00017 -389.00017 5.3969418e-09 6.8550054e-09 3.3909895e-09 5.9448305e-09 -389.00017 0 1173575 -389.00017 -389.00017 5.2468278e-09 -5.6932472e-10 9.7555389e-09 6.5542692e-09 -389.00017 0 Loop time of 0.647763 on 1 procs for 637 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999954264 -389.000171821 -389.000171821 Force two-norm initial, final = 0.134302 1.44548e-11 Force max component initial, final = 0.110607 1.1827e-11 Final line search alpha, max atom move = 1 1.1827e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55531 | 0.55531 | 0.55531 | 0.0 | 85.73 Neigh | 0.01937 | 0.01937 | 0.01937 | 0.0 | 2.99 Comm | 0.017996 | 0.017996 | 0.017996 | 0.0 | 2.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.05435 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1173575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173575 -388.99756 -388.99756 -123.84638 -128.91308 -43.78959 -198.83647 -388.99756 0 1173600 -388.99838 -388.99838 -4.8445757 -4.4315467 -13.380986 3.2788053 -388.99838 0 1173700 -388.99852 -388.99852 0.94235346 -0.56502188 1.9774188 1.4146634 -388.99852 0 1173800 -388.99852 -388.99852 0.00074015229 -0.021502232 0.14965464 -0.12593196 -388.99852 0 1173900 -388.99852 -388.99852 0.0017361294 0.0095296386 0.010102714 -0.014423964 -388.99852 0 1174000 -388.99852 -388.99852 -0.0003114535 -0.00038047714 -0.00041077065 -0.00014311271 -388.99852 0 1174100 -388.99852 -388.99852 -2.4630703e-08 -3.0540749e-08 -2.7651557e-08 -1.5699802e-08 -388.99852 0 1174200 -388.99852 -388.99852 4.7780199e-09 5.5333547e-09 4.2463e-09 4.5544049e-09 -388.99852 0 1174207 -388.99852 -388.99852 1.4821925e-10 1.8098185e-10 1.4050747e-09 -1.1413988e-09 -388.99852 0 Loop time of 0.654528 on 1 procs for 632 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997556075 -388.998520985 -388.998520985 Force two-norm initial, final = 0.29909 3.02993e-12 Force max component initial, final = 0.241059 1.70287e-12 Final line search alpha, max atom move = 1 1.70287e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55662 | 0.55662 | 0.55662 | 0.0 | 85.04 Neigh | 0.023528 | 0.023528 | 0.023528 | 0.0 | 3.59 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 2.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.09 Other | | 0.05489 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1174207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174207 -388.99645 -388.99645 -187.29625 -200.61484 -57.449892 -303.82401 -388.99645 0 1174300 -388.99869 -388.99869 -2.2905143 -6.0707016 -3.4390027 2.6381613 -388.99869 0 1174400 -388.99873 -388.99873 -0.075552395 -2.0575064 -0.16859409 1.9994433 -388.99873 0 1174500 -388.99873 -388.99873 0.80448378 0.75343452 0.95849435 0.70152246 -388.99873 0 1174600 -388.99873 -388.99873 -0.0026868436 -0.029087978 -0.03388312 0.054910567 -388.99873 0 1174700 -388.99873 -388.99873 0.01081528 0.0083087328 0.017753797 0.0063833094 -388.99873 0 1174800 -388.99873 -388.99873 1.5292315e-06 -1.9212102e-05 5.6174295e-05 -3.2374498e-05 -388.99873 0 1174900 -388.99873 -388.99873 -2.0955039e-06 1.3974005e-05 -7.9029911e-06 -1.2357526e-05 -388.99873 0 1175000 -388.99873 -388.99873 8.8024445e-08 7.5235054e-08 9.9937688e-08 8.8900593e-08 -388.99873 0 1175100 -388.99873 -388.99873 1.7309538e-08 1.1505311e-08 1.3975931e-08 2.6447372e-08 -388.99873 0 1175119 -388.99873 -388.99873 2.6195762e-09 1.9817642e-09 2.8517558e-09 3.0252086e-09 -388.99873 0 Loop time of 0.93647 on 1 procs for 912 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99644509 -388.998733174 -388.998733174 Force two-norm initial, final = 0.457072 5.99147e-12 Force max component initial, final = 0.368239 3.66654e-12 Final line search alpha, max atom move = 1 3.66654e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79736 | 0.79736 | 0.79736 | 0.0 | 85.14 Neigh | 0.033963 | 0.033963 | 0.033963 | 0.0 | 3.63 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 2.81 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.09 Other | | 0.07776 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 75 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 : 1175119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175119 -389.00117 -389.00117 -246.16765 -259.92851 -72.311507 -406.26294 -389.00117 0 1175200 -389.00525 -389.00525 3.5766516 3.4092713 8.1472954 -0.82661184 -389.00525 0 1175300 -389.00537 -389.00537 -0.79272369 -0.4002341 -2.4597837 0.48184676 -389.00537 0 1175400 -389.00537 -389.00537 0.039433809 1.0095896 -0.57283819 -0.31845001 -389.00537 0 1175500 -389.00537 -389.00537 0.14378718 0.11823444 0.10494873 0.20817837 -389.00537 0 1175600 -389.00537 -389.00537 0.038008709 0.099670109 -0.045055791 0.059411809 -389.00537 0 1175700 -389.00537 -389.00537 0.17656144 0.10653693 0.23027783 0.19286956 -389.00537 0 1175800 -389.00537 -389.00537 0.11454195 0.24452493 0.009762039 0.089338876 -389.00537 0 1175900 -389.00537 -389.00537 -0.013645526 -0.012053495 -0.010233768 -0.018649315 -389.00537 0 1176000 -389.00537 -389.00537 -0.00057198776 -0.0006137885 -0.0006949381 -0.00040723668 -389.00537 0 1176100 -389.00537 -389.00537 -1.8017488e-06 -3.2502069e-06 -1.4001694e-05 1.1846655e-05 -389.00537 0 1176200 -389.00537 -389.00537 -2.0798915e-07 -2.0921383e-07 -2.2201229e-07 -1.9274132e-07 -389.00537 0 1176300 -389.00537 -389.00537 -5.3359827e-10 -1.94688e-10 -2.3268529e-10 -1.1734215e-09 -389.00537 0 1176317 -389.00537 -389.00537 1.9731665e-09 2.3531654e-09 3.0896254e-09 4.7670866e-10 -389.00537 0 Loop time of 1.19722 on 1 procs for 1198 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001168242 -389.005371632 -389.005371632 Force two-norm initial, final = 0.604849 4.9382e-12 Force max component initial, final = 0.492183 3.74028e-12 Final line search alpha, max atom move = 1 3.74028e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.03 | 1.03 | 1.03 | 0.0 | 86.03 Neigh | 0.031481 | 0.031481 | 0.031481 | 0.0 | 2.63 Comm | 0.034059 | 0.034059 | 0.034059 | 0.0 | 2.84 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.09 Other | | 0.1003 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1176317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176317 -389.0174 -389.0174 -297.45804 -301.359 -88.736662 -502.27847 -389.0174 0 1176400 -389.02375 -389.02375 -6.3094811 3.6932832 -21.185151 -1.4365751 -389.02375 0 1176500 -389.02389 -389.02389 0.035325141 0.09894348 0.83966216 -0.83263022 -389.02389 0 1176600 -389.02389 -389.02389 0.45442376 0.47392535 0.39962721 0.48971871 -389.02389 0 1176700 -389.02389 -389.02389 -0.014949517 -0.092114547 -0.030834615 0.07810061 -389.02389 0 1176767 -389.02389 -389.02389 -0.027612319 -0.02406935 -0.031088592 -0.027679013 -389.02389 0 Loop time of 0.490081 on 1 procs for 450 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017404752 -389.023894546 -389.023894546 Force two-norm initial, final = 0.735145 6.07794e-05 Force max component initial, final = 0.608141 3.76066e-05 Final line search alpha, max atom move = 1 3.76066e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38798 | 0.38798 | 0.38798 | 0.0 | 79.17 Neigh | 0.048815 | 0.048815 | 0.048815 | 0.0 | 9.96 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 3.14 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.03738 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 102 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 : 1176767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176767 -389.05054 -389.05054 -334.37986 -317.65528 -104.84356 -580.64073 -389.05054 0 1176800 -389.0577 -389.0577 190.85758 19.213261 243.31885 310.04063 -389.0577 0 1176900 -389.05894 -389.05894 -3.3496916 18.858585 -27.063779 -1.8438807 -389.05894 0 1177000 -389.05896 -389.05896 -2.7849113 -3.3066223 -3.5906089 -1.4575027 -389.05896 0 1177100 -389.05896 -389.05896 -2.0747422 -2.7813349 -1.5661235 -1.8767683 -389.05896 0 1177200 -389.05897 -389.05897 1.5333844 1.5903683 1.4437979 1.5659872 -389.05897 0 1177300 -389.05897 -389.05897 0.47309775 0.31800528 0.52729291 0.57399508 -389.05897 0 1177400 -389.05897 -389.05897 0.21773717 0.25064064 0.23397973 0.16859115 -389.05897 0 1177500 -389.05897 -389.05897 0.0020867208 0.12510533 -0.081643463 -0.037201708 -389.05897 0 1177600 -389.05897 -389.05897 0.0086297793 0.031406147 -0.026464233 0.020947424 -389.05897 0 1177700 -389.05897 -389.05897 1.98885e-05 2.6459374e-05 8.1560536e-06 2.5050073e-05 -389.05897 0 1177800 -389.05897 -389.05897 1.0253469e-05 4.6325244e-07 2.1687946e-05 8.6092095e-06 -389.05897 0 1177900 -389.05897 -389.05897 1.7608269e-09 5.3652991e-08 1.2490613e-08 -6.0861123e-08 -389.05897 0 1177940 -389.05897 -389.05897 -3.3198213e-09 2.3157488e-08 -1.2498639e-08 -2.0618313e-08 -389.05897 0 Loop time of 1.2111 on 1 procs for 1173 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050538817 -389.058969252 -389.058969252 Force two-norm initial, final = 0.83216 4.186e-11 Force max component initial, final = 0.702492 2.79973e-11 Final line search alpha, max atom move = 1 2.79973e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0296 | 1.0296 | 1.0296 | 0.0 | 85.02 Neigh | 0.045304 | 0.045304 | 0.045304 | 0.0 | 3.74 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 2.83 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.10 Other | | 0.1005 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 98 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 : 1177940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177940 -389.10286 -389.10286 -348.19961 -303.8884 -116.03811 -624.67233 -389.10286 0 1178000 -389.11147 -389.11147 -96.432489 -99.30006 -102.81394 -87.183462 -389.11147 0 1178100 -389.11195 -389.11195 3.9662075 11.059438 5.6668414 -4.8276564 -389.11195 0 1178200 -389.11196 -389.11196 -1.7112379 -3.0734995 -1.008342 -1.0518724 -389.11196 0 1178300 -389.11196 -389.11196 -0.2958754 -0.56127605 0.26491367 -0.59126383 -389.11196 0 1178400 -389.11196 -389.11196 -0.20323684 -0.34636939 -0.036790557 -0.22655056 -389.11196 0 1178500 -389.11196 -389.11196 -0.25600061 0.13830753 -0.36567261 -0.54063674 -389.11196 0 1178600 -389.11196 -389.11196 -0.040981737 -0.064302298 0.015550294 -0.074193207 -389.11196 0 1178700 -389.11196 -389.11196 -0.00079635178 -0.018475023 0.0014045974 0.01468137 -389.11196 0 1178800 -389.11196 -389.11196 -4.1855244e-05 0.00036336849 -0.00021373607 -0.00027519816 -389.11196 0 1178900 -389.11196 -389.11196 1.9857002e-07 -9.6100052e-07 3.0362474e-07 1.2530858e-06 -389.11196 0 1179000 -389.11196 -389.11196 -4.7373164e-07 -4.9581119e-07 -5.3343882e-07 -3.919449e-07 -389.11196 0 1179082 -389.11196 -389.11196 -2.1524971e-09 -4.2601888e-10 4.0821872e-10 -6.4396911e-09 -389.11196 0 Loop time of 1.20398 on 1 procs for 1142 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102859648 -389.111963651 -389.111963651 Force two-norm initial, final = 0.875403 9.69226e-12 Force max component initial, final = 0.755126 7.78507e-12 Final line search alpha, max atom move = 1 7.78507e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0138 | 1.0138 | 1.0138 | 0.0 | 84.20 Neigh | 0.056032 | 0.056032 | 0.056032 | 0.0 | 4.65 Comm | 0.034095 | 0.034095 | 0.034095 | 0.0 | 2.83 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.10 Other | | 0.09871 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 119 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179082 -389.17128 -389.17128 -336.98055 -264.5291 -119.60258 -626.80996 -389.17128 0 1179100 -389.1775 -389.1775 -0.57422809 -23.97521 -3.2116377 25.464163 -389.1775 0 1179200 -389.17946 -389.17946 34.055043 23.691874 45.112886 33.360369 -389.17946 0 1179300 -389.17956 -389.17956 -0.39448722 0.10397815 -0.2815934 -1.0058464 -389.17956 0 1179400 -389.17957 -389.17957 -0.21544271 -0.082402591 -0.22871407 -0.33521147 -389.17957 0 1179500 -389.17957 -389.17957 -0.0020166919 0.0026577171 0.0053473703 -0.014055163 -389.17957 0 1179600 -389.17957 -389.17957 -0.00089999199 -0.00098046436 -0.00067985738 -0.0010396542 -389.17957 0 1179700 -389.17957 -389.17957 -4.2862372e-07 -5.3421371e-07 -3.0891471e-06 2.3374896e-06 -389.17957 0 1179800 -389.17957 -389.17957 -3.1998136e-09 -8.995315e-08 -1.4089172e-07 2.2124543e-07 -389.17957 0 1179900 -389.17957 -389.17957 -3.6637579e-09 -7.6586124e-10 1.3823259e-08 -2.4048671e-08 -389.17957 0 1179969 -389.17957 -389.17957 2.1266503e-09 2.0298833e-09 4.408505e-09 -5.8437431e-11 -389.17957 0 Loop time of 0.906725 on 1 procs for 887 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 = -389.171282975 -389.179565508 -389.179565508 Force two-norm initial, final = 0.859138 6.42073e-12 Force max component initial, final = 0.75707 5.32008e-12 Final line search alpha, max atom move = 1 5.32008e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78215 | 0.78215 | 0.78215 | 0.0 | 86.26 Neigh | 0.022653 | 0.022653 | 0.022653 | 0.0 | 2.50 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 2.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.10 Other | | 0.07614 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1179969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179969 -389.24814 -389.24814 -304.44774 -209.98515 -114.19995 -589.15812 -389.24814 0 1180000 -389.25356 -389.25356 -77.819421 -115.39105 -157.79312 39.725913 -389.25356 0 1180100 -389.25464 -389.25464 -0.7973572 -0.49465406 -1.4854071 -0.41201043 -389.25464 0 1180200 -389.25464 -389.25464 -0.99576125 -1.0966075 -0.53503567 -1.3556406 -389.25464 0 1180300 -389.25464 -389.25464 -1.1026284 -1.103262 -0.74286456 -1.4617585 -389.25464 0 1180400 -389.25465 -389.25465 0.58179193 0.64190674 0.44858786 0.6548812 -389.25465 0 1180500 -389.25465 -389.25465 0.0041902796 0.0047463521 -0.0066408643 0.014465351 -389.25465 0 1180600 -389.25465 -389.25465 1.0201816e-05 0.00011569071 -3.1903285e-06 -8.1894931e-05 -389.25465 0 1180700 -389.25465 -389.25465 -3.5630163e-06 -2.1799186e-05 2.3581066e-05 -1.2470929e-05 -389.25465 0 1180800 -389.25465 -389.25465 -4.2484651e-08 -1.2114332e-07 1.4174082e-07 -1.4805146e-07 -389.25465 0 1180899 -389.25465 -389.25465 4.4055656e-09 3.937958e-09 3.8282449e-09 5.450494e-09 -389.25465 0 Loop time of 0.971647 on 1 procs for 930 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248144816 -389.25464542 -389.25464542 Force two-norm initial, final = 0.790713 9.43287e-12 Force max component initial, final = 0.711054 6.57921e-12 Final line search alpha, max atom move = 1 6.57921e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8134 | 0.8134 | 0.8134 | 0.0 | 83.71 Neigh | 0.04996 | 0.04996 | 0.04996 | 0.0 | 5.14 Comm | 0.028409 | 0.028409 | 0.028409 | 0.0 | 2.92 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.10 Other | | 0.07876 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 96 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 : 1180899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180899 -389.32398 -389.32398 -258.48822 -153.68345 -100.6828 -521.09841 -389.32398 0 1180900 -389.3241 -389.3241 96.617409 165.16294 197.06395 -72.374661 -389.3241 0 1181000 -389.32838 -389.32838 -3.4731835 -6.3021691 -2.3248567 -1.7925247 -389.32838 0 1181100 -389.32846 -389.32846 -6.4819568 -7.304066 -8.2630289 -3.8787755 -389.32846 0 1181200 -389.32847 -389.32847 0.25064596 0.2152795 -0.24413277 0.78079115 -389.32847 0 1181300 -389.32847 -389.32847 -0.0050197835 -0.15417091 -0.010085847 0.14919741 -389.32847 0 1181400 -389.32847 -389.32847 -1.0820783e-06 -2.019864e-05 -6.1558073e-06 2.3108212e-05 -389.32847 0 1181500 -389.32847 -389.32847 -2.6627417e-06 -3.0250273e-06 -2.4657773e-06 -2.4974205e-06 -389.32847 0 1181600 -389.32847 -389.32847 1.8264467e-08 4.0285839e-08 -4.1505768e-09 1.8658139e-08 -389.32847 0 1181639 -389.32847 -389.32847 -2.8152347e-08 -3.0445821e-08 -2.5972011e-08 -2.8039209e-08 -389.32847 0 Loop time of 0.793472 on 1 procs for 740 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323984941 -389.328465238 -389.328465238 Force two-norm initial, final = 0.686337 5.96092e-11 Force max component initial, final = 0.628516 3.6699e-11 Final line search alpha, max atom move = 1 3.6699e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6558 | 0.6558 | 0.6558 | 0.0 | 82.65 Neigh | 0.049458 | 0.049458 | 0.049458 | 0.0 | 6.23 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.90 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.10 Other | | 0.06434 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 113 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 : 1181639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181639 -389.39008 -389.39008 -207.5313 -107.27769 -81.3722 -433.944 -389.39008 0 1181700 -389.39269 -389.39269 6.0936334 6.2914526 5.7016832 6.2877645 -389.39269 0 1181800 -389.39279 -389.39279 -2.7355671 -2.6349885 -2.3195965 -3.2521163 -389.39279 0 1181900 -389.39279 -389.39279 -0.21931202 -0.33473135 -0.25191225 -0.071292456 -389.39279 0 1182000 -389.39279 -389.39279 0.026328943 0.085659745 -0.026004263 0.019331347 -389.39279 0 1182100 -389.39279 -389.39279 -0.38619249 -0.4547501 -0.6301647 -0.073662681 -389.39279 0 1182200 -389.39279 -389.39279 0.0014992548 0.00043067281 0.0011095506 0.002957541 -389.39279 0 1182300 -389.39279 -389.39279 7.8642854e-06 2.6544967e-05 1.5513115e-05 -1.8465227e-05 -389.39279 0 1182400 -389.39279 -389.39279 4.2953236e-09 -3.9280889e-08 4.7275766e-08 4.8910941e-09 -389.39279 0 1182415 -389.39279 -389.39279 2.0312731e-08 1.0591822e-08 4.6851329e-08 3.49504e-09 -389.39279 0 Loop time of 0.806803 on 1 procs for 776 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390081572 -389.392789631 -389.392789631 Force two-norm initial, final = 0.562773 8.51923e-11 Force max component initial, final = 0.523138 5.64584e-11 Final line search alpha, max atom move = 1 5.64584e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68415 | 0.68415 | 0.68415 | 0.0 | 84.80 Neigh | 0.034636 | 0.034636 | 0.034636 | 0.0 | 4.29 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 2.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.09 Other | | 0.06448 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 74 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 : 1182415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182415 -389.43988 -389.43988 -157.12564 -76.485542 -58.987418 -335.90397 -389.43988 0 1182500 -389.44123 -389.44123 0.04495922 -5.1661849 -12.645199 17.946262 -389.44123 0 1182600 -389.44125 -389.44125 -0.50251072 -0.85516235 0.24389249 -0.89626228 -389.44125 0 1182700 -389.44125 -389.44125 -0.33130069 0.17410309 -0.87990889 -0.28809625 -389.44125 0 1182800 -389.44125 -389.44125 -0.11730512 -0.10837293 -0.11974699 -0.12379544 -389.44125 0 1182900 -389.44125 -389.44125 -0.014389346 -0.013592894 -0.015262141 -0.014313004 -389.44125 0 1182937 -389.44125 -389.44125 -0.00038897559 0.001915184 -0.0071777857 0.0040956749 -389.44125 0 Loop time of 0.544963 on 1 procs for 522 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439875005 -389.441252711 -389.441252711 Force two-norm initial, final = 0.430794 1.04013e-05 Force max component initial, final = 0.404798 8.64735e-06 Final line search alpha, max atom move = 1 8.64735e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44638 | 0.44638 | 0.44638 | 0.0 | 81.91 Neigh | 0.038466 | 0.038466 | 0.038466 | 0.0 | 7.06 Comm | 0.015931 | 0.015931 | 0.015931 | 0.0 | 2.92 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.09 Other | | 0.0436 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 86 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 : 1182937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182937 -389.46933 -389.46933 -106.31657 -54.727979 -36.014193 -228.20754 -389.46933 0 1183000 -389.46982 -389.46982 28.373566 34.146501 21.592028 29.38217 -389.46982 0 1183100 -389.46984 -389.46984 0.2459303 0.60231281 0.27555653 -0.14007845 -389.46984 0 1183200 -389.46984 -389.46984 0.085865271 -0.0094776631 0.16049563 0.10657784 -389.46984 0 1183300 -389.46984 -389.46984 -0.052249093 -0.028430464 -0.057838966 -0.070477849 -389.46984 0 1183400 -389.46984 -389.46984 -0.017395205 0.044609605 -0.02988547 -0.066909748 -389.46984 0 1183500 -389.46984 -389.46984 -0.033178401 -0.073640176 0.026461897 -0.052356926 -389.46984 0 1183600 -389.46984 -389.46984 -0.019787366 -0.01564541 -0.029482641 -0.014234048 -389.46984 0 1183700 -389.46984 -389.46984 0.0042870733 0.004199567 0.0045743623 0.0040872906 -389.46984 0 1183800 -389.46984 -389.46984 -4.2017137e-06 -3.1341069e-06 -5.689486e-06 -3.7815483e-06 -389.46984 0 1183900 -389.46984 -389.46984 -1.3872237e-08 -1.098399e-07 7.7164482e-08 -8.9412881e-09 -389.46984 0 1184000 -389.46984 -389.46984 2.8116926e-09 1.7501414e-09 5.3686835e-09 1.316253e-09 -389.46984 0 1184031 -389.46984 -389.46984 -1.7014132e-09 -2.0880674e-09 -5.1855902e-09 2.1694181e-09 -389.46984 0 Loop time of 1.1488 on 1 procs for 1094 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.469334518 -389.469842458 -389.469842458 Force two-norm initial, final = 0.290501 8.02106e-12 Force max component initial, final = 0.274941 6.24623e-12 Final line search alpha, max atom move = 1 6.24623e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98378 | 0.98378 | 0.98378 | 0.0 | 85.64 Neigh | 0.034124 | 0.034124 | 0.034124 | 0.0 | 2.97 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 2.74 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.09 Other | | 0.09816 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1184031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184031 -389.4769 -389.4769 -55.359559 -33.865898 -15.018678 -117.1941 -389.4769 0 1184100 -389.47698 -389.47698 -3.6080501 -0.91736502 -0.97654045 -8.9302447 -389.47698 0 1184200 -389.47698 -389.47698 -0.92428526 -0.93573803 -1.5729164 -0.26420131 -389.47698 0 1184300 -389.47698 -389.47698 -0.11454785 -0.019661645 -0.22036836 -0.10361356 -389.47698 0 1184400 -389.47698 -389.47698 0.015394839 -0.011464575 -0.018793959 0.076443051 -389.47698 0 1184500 -389.47698 -389.47698 -0.0081165268 -0.0054826775 -0.0095642266 -0.0093026763 -389.47698 0 1184600 -389.47698 -389.47698 -4.7009425e-06 -1.0959806e-05 -5.2185685e-06 2.0755471e-06 -389.47698 0 1184700 -389.47698 -389.47698 1.5390208e-07 -2.4535862e-06 -7.0976684e-07 3.6250593e-06 -389.47698 0 1184800 -389.47698 -389.47698 2.7737037e-08 3.99657e-08 1.8361219e-08 2.4884192e-08 -389.47698 0 1184824 -389.47698 -389.47698 4.1420451e-09 4.6086145e-09 3.6664967e-09 4.151024e-09 -389.47698 0 Loop time of 0.765661 on 1 procs for 793 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 = -389.476895668 -389.476981125 -389.476981125 Force two-norm initial, final = 0.148795 1.27477e-11 Force max component initial, final = 0.14117 5.55091e-12 Final line search alpha, max atom move = 1 5.55091e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66505 | 0.66505 | 0.66505 | 0.0 | 86.86 Neigh | 0.016709 | 0.016709 | 0.016709 | 0.0 | 2.18 Comm | 0.020895 | 0.020895 | 0.020895 | 0.0 | 2.73 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.10 Other | | 0.0621 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1184824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184824 -389.46353 -389.46353 -4.3870518 -8.5427793 2.366777 -6.9851531 -389.46353 0 1184900 -389.46358 -389.46358 0.00037174669 0.0014906228 -7.623773e-05 -0.00029914494 -389.46358 0 1184967 -389.46358 -389.46358 -1.9148077e-05 -0.00061875183 0.00073180346 -0.00017049586 -389.46358 0 Loop time of 0.155218 on 1 procs for 143 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 = -389.463530754 -389.463579662 -389.463579662 Force two-norm initial, final = 0.0308193 1.17538e-06 Force max component initial, final = 0.0102896 8.81434e-07 Final line search alpha, max atom move = 1 8.81434e-07 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13479 | 0.13479 | 0.13479 | 0.0 | 86.84 Neigh | 0.0028532 | 0.0028532 | 0.0028532 | 0.0 | 1.84 Comm | 0.0041981 | 0.0041981 | 0.0041981 | 0.0 | 2.70 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.10 Other | | 0.01321 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1184967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184967 -389.43231 -389.43231 46.87654 25.506897 15.926448 99.196276 -389.43231 0 1185000 -389.43262 -389.43262 1.6440976 2.5275217 0.27565279 2.1291182 -389.43262 0 1185100 -389.43263 -389.43263 -0.014827108 0.095465407 -0.18472429 0.044777554 -389.43263 0 1185200 -389.43263 -389.43263 0.015321024 -0.025359411 0.066126862 0.005195622 -389.43263 0 1185289 -389.43263 -389.43263 0.00097455353 0.001017887 0.00085375653 0.001052017 -389.43263 0 Loop time of 0.312513 on 1 procs for 322 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 = -389.432310068 -389.432631599 -389.432631599 Force two-norm initial, final = 0.137775 2.50542e-06 Force max component initial, final = 0.11948 1.26709e-06 Final line search alpha, max atom move = 1 1.26709e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25974 | 0.25974 | 0.25974 | 0.0 | 83.11 Neigh | 0.01882 | 0.01882 | 0.01882 | 0.0 | 6.02 Comm | 0.0092347 | 0.0092347 | 0.0092347 | 0.0 | 2.95 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.09 Other | | 0.02437 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1185289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185289 -389.3879 -389.3879 94.20516 63.19346 24.995777 194.42624 -389.3879 0 1185300 -389.38852 -389.38852 -31.457567 -33.0981 -28.089483 -33.185118 -389.38852 0 1185400 -389.38868 -389.38868 4.493276 -0.86294321 5.7512038 8.5915673 -389.38868 0 1185500 -389.38869 -389.38869 1.514377 1.1863813 0.654292 2.7024578 -389.38869 0 1185600 -389.38869 -389.38869 1.3455977 1.6467209 0.37381285 2.0162592 -389.38869 0 1185700 -389.3887 -389.3887 -0.2816586 -0.23293397 -0.37020876 -0.24183308 -389.3887 0 1185800 -389.3887 -389.3887 -0.076172505 -0.16046212 0.058158597 -0.12621399 -389.3887 0 1185900 -389.3887 -389.3887 -0.0010478916 -0.0092009753 0.011311676 -0.0052543757 -389.3887 0 1186000 -389.3887 -389.3887 -1.2503748e-05 -9.687087e-06 -1.0679732e-05 -1.7144425e-05 -389.3887 0 1186100 -389.3887 -389.3887 2.0205836e-07 2.0908347e-07 2.0565857e-07 1.9143304e-07 -389.3887 0 1186160 -389.3887 -389.3887 3.9849442e-10 1.9983533e-09 1.6344756e-09 -2.4373457e-09 -389.3887 0 Loop time of 0.86555 on 1 procs for 871 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387898283 -389.388701041 -389.388701041 Force two-norm initial, final = 0.261807 8.21668e-12 Force max component initial, final = 0.234203 2.93577e-12 Final line search alpha, max atom move = 1 2.93577e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74712 | 0.74712 | 0.74712 | 0.0 | 86.32 Neigh | 0.021875 | 0.021875 | 0.021875 | 0.0 | 2.53 Comm | 0.023665 | 0.023665 | 0.023665 | 0.0 | 2.73 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.10 Other | | 0.07183 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1186160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186160 -389.33598 -389.33598 134.66004 100.11127 29.830696 274.03816 -389.33598 0 1186200 -389.33725 -389.33725 -0.53966932 2.6587965 -3.6117121 -0.66609234 -389.33725 0 1186300 -389.33735 -389.33735 1.2310251 0.53182671 1.2805828 1.8806657 -389.33735 0 1186400 -389.33735 -389.33735 0.66045877 0.98860921 0.99962192 -0.0068548291 -389.33735 0 1186500 -389.33735 -389.33735 0.10390699 0.10486669 0.18694067 0.019913625 -389.33735 0 1186600 -389.33735 -389.33735 -0.084207729 -0.20025326 0.066738864 -0.11910879 -389.33735 0 1186700 -389.33735 -389.33735 -2.0900306e-05 4.4678901e-05 -3.9331364e-05 -6.8048454e-05 -389.33735 0 1186800 -389.33735 -389.33735 3.5391397e-06 3.0064724e-05 -4.1273961e-06 -1.5319909e-05 -389.33735 0 1186900 -389.33735 -389.33735 1.6627331e-06 1.5603438e-06 1.8084116e-06 1.619444e-06 -389.33735 0 1187000 -389.33735 -389.33735 -3.6342489e-09 -8.3943435e-10 -9.094565e-09 -9.6874745e-10 -389.33735 0 1187006 -389.33735 -389.33735 2.9123972e-10 -1.106662e-09 5.6156577e-09 -3.6352765e-09 -389.33735 0 Loop time of 0.881184 on 1 procs for 846 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335980154 -389.337349168 -389.337349168 Force two-norm initial, final = 0.367671 1.04397e-11 Force max component initial, final = 0.330156 6.76813e-12 Final line search alpha, max atom move = 1 6.76813e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76512 | 0.76512 | 0.76512 | 0.0 | 86.83 Neigh | 0.01651 | 0.01651 | 0.01651 | 0.0 | 1.87 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 2.73 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.07442 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1187006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187006 -389.28255 -389.28255 166.07858 132.54351 31.297331 334.3949 -389.28255 0 1187100 -389.28439 -389.28439 9.0187824 9.4164564 7.627654 10.012237 -389.28439 0 1187200 -389.28443 -389.28443 0.029848707 0.48414568 -0.42914509 0.034545538 -389.28443 0 1187300 -389.28443 -389.28443 0.077691424 0.26835974 -0.1577249 0.12243943 -389.28443 0 1187400 -389.28443 -389.28443 0.00024811896 0.0068996469 0.013821208 -0.019976498 -389.28443 0 1187500 -389.28443 -389.28443 0.00068012338 -0.0052936484 0.0042670806 0.003066938 -389.28443 0 1187589 -389.28443 -389.28443 -3.7186889e-05 -0.00010943969 -7.1315494e-05 6.9194517e-05 -389.28443 0 Loop time of 0.607225 on 1 procs for 583 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28254689 -389.284429583 -389.284429583 Force two-norm initial, final = 0.449135 6.38549e-07 Force max component initial, final = 0.40297 1.31916e-07 Final line search alpha, max atom move = 1 1.31916e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50133 | 0.50133 | 0.50133 | 0.0 | 82.56 Neigh | 0.039346 | 0.039346 | 0.039346 | 0.0 | 6.48 Comm | 0.017844 | 0.017844 | 0.017844 | 0.0 | 2.94 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.09 Other | | 0.04804 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 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 : 1187589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187589 -389.2331 -389.2331 185.72079 156.0619 30.253089 370.84737 -389.2331 0 1187600 -389.23457 -389.23457 -101.17696 -124.0525 -179.43251 -0.045875688 -389.23457 0 1187700 -389.23527 -389.23527 -25.880644 -29.320464 -54.615019 6.2935529 -389.23527 0 1187800 -389.23528 -389.23528 2.1394173 1.8022336 4.8854386 -0.26942047 -389.23528 0 1187900 -389.23529 -389.23529 1.1153903 1.8634675 1.6890525 -0.20634918 -389.23529 0 1188000 -389.23529 -389.23529 -0.33830571 -0.94213309 0.4720801 -0.54486413 -389.23529 0 1188100 -389.23529 -389.23529 -0.01102295 -0.15696503 0.12908673 -0.0051905548 -389.23529 0 1188200 -389.23529 -389.23529 -0.17660045 -0.21036264 -0.14811729 -0.17132143 -389.23529 0 1188300 -389.23529 -389.23529 0.090125608 0.083701942 0.075079252 0.11159563 -389.23529 0 1188400 -389.23529 -389.23529 -4.1541233e-06 1.2852362e-05 -1.2105012e-05 -1.320972e-05 -389.23529 0 1188500 -389.23529 -389.23529 1.1163305e-06 6.4405275e-07 1.4645315e-06 1.2404072e-06 -389.23529 0 1188559 -389.23529 -389.23529 8.3729302e-08 -4.4699673e-07 -2.4806007e-06 3.1787853e-06 -389.23529 0 Loop time of 0.982287 on 1 procs for 970 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233096658 -389.235287953 -389.235287953 Force two-norm initial, final = 0.499092 4.99998e-09 Force max component initial, final = 0.447038 3.83139e-09 Final line search alpha, max atom move = 1 3.83139e-09 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84219 | 0.84219 | 0.84219 | 0.0 | 85.74 Neigh | 0.029769 | 0.029769 | 0.029769 | 0.0 | 3.03 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 2.77 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.13 Other | | 0.08163 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1188559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188559 -389.19185 -389.19185 191.03895 165.91263 27.831353 379.37287 -389.19185 0 1188600 -389.19385 -389.19385 2.4088317 5.5754059 0.38374598 1.2673431 -389.19385 0 1188700 -389.19401 -389.19401 -3.1701741 4.1219409 -0.13677436 -13.495689 -389.19401 0 1188800 -389.19402 -389.19402 -0.16259055 -0.33183662 0.17451719 -0.33045223 -389.19402 0 1188900 -389.19402 -389.19402 0.0023871 0.009789285 -0.016636279 0.014008294 -389.19402 0 1189000 -389.19402 -389.19402 2.8539906e-05 3.1999612e-05 3.0271195e-05 2.3348911e-05 -389.19402 0 1189100 -389.19402 -389.19402 1.1166929e-07 9.2639793e-08 1.2490991e-07 1.1745817e-07 -389.19402 0 1189196 -389.19402 -389.19402 2.7377672e-08 2.2839417e-08 3.1326189e-08 2.796741e-08 -389.19402 0 Loop time of 0.625384 on 1 procs for 637 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.19184894 -389.194016183 -389.194016183 Force two-norm initial, final = 0.510993 5.87667e-11 Force max component initial, final = 0.457482 3.78002e-11 Final line search alpha, max atom move = 1 3.78002e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 84.16 Neigh | 0.030932 | 0.030932 | 0.030932 | 0.0 | 4.95 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.94 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.10 Other | | 0.04897 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 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 : 1189196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189196 -389.1612 -389.1612 180.04545 157.59652 24.982008 357.55783 -389.1612 0 1189200 -389.16141 -389.16141 -59.852494 -127.28219 -224.26193 171.98664 -389.16141 0 1189300 -389.16296 -389.16296 -6.5734658 -8.5289808 -6.5844078 -4.6070088 -389.16296 0 1189400 -389.16298 -389.16298 0.10301843 -1.3353454 1.6182102 0.026190545 -389.16298 0 1189500 -389.16298 -389.16298 0.0087936278 -0.016158749 0.018397499 0.024142134 -389.16298 0 1189600 -389.16298 -389.16298 0.018434896 0.018186729 0.017135353 0.019982606 -389.16298 0 1189645 -389.16298 -389.16298 -0.010390693 -0.0087819726 -0.011554462 -0.010835646 -389.16298 0 Loop time of 0.486508 on 1 procs for 449 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161203534 -389.162978316 -389.162978316 Force two-norm initial, final = 0.480145 2.68919e-05 Force max component initial, final = 0.431345 1.39475e-05 Final line search alpha, max atom move = 1 1.39475e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39839 | 0.39839 | 0.39839 | 0.0 | 81.89 Neigh | 0.034638 | 0.034638 | 0.034638 | 0.0 | 7.12 Comm | 0.014379 | 0.014379 | 0.014379 | 0.0 | 2.96 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.09 Other | | 0.03859 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1189645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189645 -389.14168 -389.14168 152.11926 128.21697 22.065324 306.07547 -389.14168 0 1189700 -389.14271 -389.14271 -2.2848477 -6.9718246 -3.5760564 3.6933378 -389.14271 0 1189800 -389.14281 -389.14281 -0.11879442 -0.19837777 0.0049480466 -0.16295354 -389.14281 0 1189900 -389.14281 -389.14281 -0.20116153 -0.13815603 -0.34305005 -0.12227851 -389.14281 0 1190000 -389.14281 -389.14281 0.017850496 -0.45206759 0.28870717 0.21691191 -389.14281 0 1190100 -389.14281 -389.14281 -0.012644279 -0.014021458 -0.012009931 -0.011901448 -389.14281 0 1190200 -389.14281 -389.14281 -8.4518839e-06 7.5871912e-06 -1.7994495e-05 -1.4948347e-05 -389.14281 0 1190300 -389.14281 -389.14281 -3.7277559e-07 -1.7870022e-06 -4.9464917e-07 1.1633246e-06 -389.14281 0 1190309 -389.14281 -389.14281 -2.7684853e-08 2.2030534e-06 -8.1290782e-07 -1.4732001e-06 -389.14281 0 Loop time of 0.701149 on 1 procs for 664 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 = -389.141678578 -389.142812142 -389.142812142 Force two-norm initial, final = 0.406181 3.35656e-09 Force max component initial, final = 0.369378 2.65926e-09 Final line search alpha, max atom move = 1 2.65926e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58849 | 0.58849 | 0.58849 | 0.0 | 83.93 Neigh | 0.033866 | 0.033866 | 0.033866 | 0.0 | 4.83 Comm | 0.020251 | 0.020251 | 0.020251 | 0.0 | 2.89 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.10 Other | | 0.05772 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1190309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190309 -389.1325 -389.1325 111.48383 80.925956 19.694488 233.83104 -389.1325 0 1190400 -389.13299 -389.13299 -2.6174122 19.097833 -3.4096904 -23.54038 -389.13299 0 1190500 -389.13301 -389.13301 0.27922737 0.38334427 0.36249279 0.091845048 -389.13301 0 1190600 -389.13301 -389.13301 0.25696689 0.42012251 0.22898784 0.12179033 -389.13301 0 1190700 -389.13301 -389.13301 0.00073644498 0.14848413 -0.068529143 -0.077745651 -389.13301 0 1190800 -389.13301 -389.13301 -0.0040036889 -0.00065987411 -0.0036574328 -0.0076937599 -389.13301 0 1190900 -389.13301 -389.13301 -0.0037725862 -0.0046225162 -0.0031187277 -0.0035765147 -389.13301 0 1190980 -389.13301 -389.13301 -0.00045490663 -0.00074276612 -0.00076518067 0.00014322689 -389.13301 0 Loop time of 0.669374 on 1 procs for 671 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13249529 -389.133005923 -389.133005923 Force two-norm initial, final = 0.30175 1.31875e-06 Force max component initial, final = 0.282282 9.24058e-07 Final line search alpha, max atom move = 1 9.24058e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57343 | 0.57343 | 0.57343 | 0.0 | 85.67 Neigh | 0.019239 | 0.019239 | 0.019239 | 0.0 | 2.87 Comm | 0.019069 | 0.019069 | 0.019069 | 0.0 | 2.85 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.10 Other | | 0.05687 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 39 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 : 1190980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190980 -389.13258 -389.13258 63.809263 22.882902 18.308364 150.23652 -389.13258 0 1191000 -389.13267 -389.13267 12.951276 16.125995 3.9461308 18.781702 -389.13267 0 1191100 -389.13271 -389.13271 -1.2784187 -0.85416869 -1.7436349 -1.2374525 -389.13271 0 1191200 -389.13271 -389.13271 -0.079562452 -0.12232524 0.32840185 -0.44476396 -389.13271 0 1191300 -389.13271 -389.13271 -0.01311367 0.20966873 -0.18540096 -0.063608782 -389.13271 0 1191400 -389.13271 -389.13271 -0.0015438381 0.0036675039 -0.0019761471 -0.0063228711 -389.13271 0 1191500 -389.13271 -389.13271 -0.010166471 -0.0031841964 -0.01209138 -0.015223838 -389.13271 0 1191600 -389.13271 -389.13271 -0.00054961016 -0.00036309495 -0.001018399 -0.00026733654 -389.13271 0 1191700 -389.13271 -389.13271 9.2390527e-07 1.2603975e-06 5.9879983e-07 9.1251848e-07 -389.13271 0 1191800 -389.13271 -389.13271 -3.9934188e-11 -2.941386e-09 1.9451586e-09 8.7642493e-10 -389.13271 0 1191900 -389.13271 -389.13271 7.0962143e-10 -1.0845214e-09 7.9389843e-09 -4.7255986e-09 -389.13271 0 1192000 -389.13271 -389.13271 1.1056317e-08 1.7887885e-08 1.6041342e-08 -7.602768e-10 -389.13271 0 1192031 -389.13271 -389.13271 -9.7492429e-10 -1.6796722e-09 -1.7371936e-09 4.9209288e-10 -389.13271 0 Loop time of 1.04475 on 1 procs for 1051 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132578723 -389.132710821 -389.132710821 Force two-norm initial, final = 0.185647 6.83294e-12 Force max component initial, final = 0.181407 2.09797e-12 Final line search alpha, max atom move = 1 2.09797e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90576 | 0.90576 | 0.90576 | 0.0 | 86.70 Neigh | 0.020473 | 0.020473 | 0.020473 | 0.0 | 1.96 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 2.76 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.10 Other | | 0.08841 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1192031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192031 -389.14118 -389.14118 15.599094 -35.495131 19.149103 63.14331 -389.14118 0 1192100 -389.14127 -389.14127 -2.0616976 -0.061863364 -3.4144951 -2.7087344 -389.14127 0 1192200 -389.14127 -389.14127 -0.42756894 -0.72689763 -0.9552698 0.39946062 -389.14127 0 1192300 -389.14127 -389.14127 -0.24540317 0.33152515 -0.48536327 -0.5823714 -389.14127 0 1192400 -389.14127 -389.14127 -0.32185078 -0.24249863 -0.32533752 -0.39771619 -389.14127 0 1192477 -389.14127 -389.14127 -0.0237314 -0.028582155 -0.050165149 0.0075531032 -389.14127 0 Loop time of 0.452201 on 1 procs for 446 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141178324 -389.141270269 -389.141270269 Force two-norm initial, final = 0.096653 7.05074e-05 Force max component initial, final = 0.0762526 6.05789e-05 Final line search alpha, max atom move = 1 6.05789e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39641 | 0.39641 | 0.39641 | 0.0 | 87.66 Neigh | 0.0042765 | 0.0042765 | 0.0042765 | 0.0 | 0.95 Comm | 0.012031 | 0.012031 | 0.012031 | 0.0 | 2.66 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.11 Other | | 0.03891 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1192477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192477 -389.15793 -389.15793 -29.180027 -87.422346 21.150464 -21.268198 -389.15793 0 1192500 -389.15826 -389.15826 14.199381 8.8666899 42.551744 -8.8202907 -389.15826 0 1192600 -389.15828 -389.15828 -0.10343433 0.4259499 -0.036615288 -0.69963762 -389.15828 0 1192700 -389.15828 -389.15828 0.010550774 0.018433883 -0.0046480443 0.017866485 -389.15828 0 1192800 -389.15828 -389.15828 -0.0044059837 -0.004613253 -0.0042849624 -0.0043197357 -389.15828 0 1192897 -389.15828 -389.15828 -7.9511712e-07 -5.8432609e-06 -5.6563406e-06 9.1142502e-06 -389.15828 0 Loop time of 0.410956 on 1 procs for 420 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 = -389.157931541 -389.158275564 -389.158275564 Force two-norm initial, final = 0.125894 1.48006e-08 Force max component initial, final = 0.105573 1.1006e-08 Final line search alpha, max atom move = 1 1.1006e-08 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36186 | 0.36186 | 0.36186 | 0.0 | 88.05 Neigh | 0.0027618 | 0.0027618 | 0.0027618 | 0.0 | 0.67 Comm | 0.010954 | 0.010954 | 0.010954 | 0.0 | 2.67 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.10 Other | | 0.0349 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1192897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192897 -389.18253 -389.18253 -67.900239 -128.42376 22.781916 -98.058872 -389.18253 0 1192900 -389.1826 -389.1826 131.63815 225.76687 -0.91501928 170.06258 -389.1826 0 1193000 -389.18328 -389.18328 3.4172485 0.62916794 6.0257313 3.5968462 -389.18328 0 1193100 -389.18328 -389.18328 1.3929336 2.0737023 0.10139894 2.0036995 -389.18328 0 1193200 -389.18328 -389.18328 0.98334857 0.18934362 1.002724 1.7579781 -389.18328 0 1193300 -389.18328 -389.18328 -0.029338094 -0.024714787 -0.045306882 -0.017992612 -389.18328 0 1193400 -389.18328 -389.18328 -0.0029174817 -0.00084012682 -0.005076916 -0.0028354023 -389.18328 0 1193500 -389.18328 -389.18328 -0.0016966078 -0.0023274206 -0.001214233 -0.0015481697 -389.18328 0 1193600 -389.18328 -389.18328 -4.3590631e-07 -1.4363076e-05 1.2796521e-05 2.5883597e-07 -389.18328 0 1193700 -389.18328 -389.18328 6.9493691e-07 5.9264547e-07 8.2910835e-07 6.630569e-07 -389.18328 0 1193762 -389.18328 -389.18328 8.9501921e-08 3.6122863e-07 -4.2173285e-08 -5.0549578e-08 -389.18328 0 Loop time of 0.852067 on 1 procs for 865 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1825313 -389.183280811 -389.183280811 Force two-norm initial, final = 0.212286 4.48693e-10 Force max component initial, final = 0.155072 4.36188e-10 Final line search alpha, max atom move = 1 4.36188e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7405 | 0.7405 | 0.7405 | 0.0 | 86.91 Neigh | 0.014786 | 0.014786 | 0.014786 | 0.0 | 1.74 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 2.75 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.09 Other | | 0.07237 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1193762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193762 -389.2142 -389.2142 -98.070221 -154.89792 22.901382 -162.21413 -389.2142 0 1193800 -389.21527 -389.21527 -44.111646 -32.917787 -56.859047 -42.558104 -389.21527 0 1193900 -389.21534 -389.21534 -0.18067415 -3.7563707 -0.055687729 3.270036 -389.21534 0 1194000 -389.21534 -389.21534 -0.30758568 -0.97204379 -0.28920935 0.3384961 -389.21534 0 1194100 -389.21534 -389.21534 -0.2364923 -0.38067762 0.068104718 -0.396904 -389.21534 0 1194200 -389.21534 -389.21534 0.0048054268 -0.082547044 0.049559124 0.0474042 -389.21534 0 1194300 -389.21534 -389.21534 0.0029674815 0.0028125888 0.0032693681 0.0028204877 -389.21534 0 1194400 -389.21534 -389.21534 0.00012955487 0.00012992944 7.1393958e-05 0.00018734122 -389.21534 0 1194500 -389.21534 -389.21534 2.8939312e-06 4.1165731e-07 3.4272321e-06 4.8429041e-06 -389.21534 0 1194501 -389.21534 -389.21534 -9.6095206e-08 -2.0232607e-06 5.5460631e-06 -3.811088e-06 -389.21534 0 Loop time of 0.743512 on 1 procs for 739 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214204382 -389.215338994 -389.215338994 Force two-norm initial, final = 0.287831 8.7048e-09 Force max component initial, final = 0.19584 6.69309e-09 Final line search alpha, max atom move = 1 6.69309e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64315 | 0.64315 | 0.64315 | 0.0 | 86.50 Neigh | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.22 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 2.75 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.10 Other | | 0.06253 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1194501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194501 -389.25124 -389.25124 -116.32352 -162.99555 21.454416 -207.42943 -389.25124 0 1194600 -389.25257 -389.25257 1.9081428 4.2686066 3.4876519 -2.0318302 -389.25257 0 1194700 -389.25258 -389.25258 1.4547687 0.3429039 2.7701382 1.2512641 -389.25258 0 1194800 -389.25258 -389.25258 1.4345335 2.5048843 1.9023324 -0.10361613 -389.25258 0 1194900 -389.25258 -389.25258 0.90413137 1.5687926 -0.63345141 1.7770529 -389.25258 0 1194966 -389.25258 -389.25258 0.094465096 0.13523823 0.086559556 0.061597502 -389.25258 0 Loop time of 0.481548 on 1 procs for 465 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251237044 -389.252581814 -389.252581814 Force two-norm initial, final = 0.334809 0.000231652 Force max component initial, final = 0.250373 0.000163224 Final line search alpha, max atom move = 1 0.000163224 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40739 | 0.40739 | 0.40739 | 0.0 | 84.60 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 4.09 Comm | 0.014113 | 0.014113 | 0.014113 | 0.0 | 2.93 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.10 Other | | 0.03983 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1194966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194966 -389.29072 -389.29072 -121.52115 -152.95127 19.205823 -230.81799 -389.29072 0 1195000 -389.29195 -389.29195 10.723303 11.118846 16.356664 4.6943975 -389.29195 0 1195100 -389.29203 -389.29203 -0.035348474 0.54667942 0.34520066 -0.9979255 -389.29203 0 1195200 -389.29203 -389.29203 -0.57163818 -0.98135744 -0.13281062 -0.60074648 -389.29203 0 1195300 -389.29203 -389.29203 -0.40231928 -0.46172478 -0.25095246 -0.49428061 -389.29203 0 1195400 -389.29203 -389.29203 -0.0037962873 -0.01876274 -0.0037552558 0.011129133 -389.29203 0 1195500 -389.29203 -389.29203 -2.3780793e-05 4.3787364e-05 -7.8785384e-06 -0.0001072512 -389.29203 0 1195600 -389.29203 -389.29203 -1.7717705e-06 2.8925075e-05 6.3999854e-06 -4.0640372e-05 -389.29203 0 1195700 -389.29203 -389.29203 2.541715e-08 -1.9863085e-08 -2.0420522e-07 3.0031975e-07 -389.29203 0 1195773 -389.29203 -389.29203 -1.894903e-10 -1.6888967e-10 -3.8485753e-10 -1.4723709e-11 -389.29203 0 Loop time of 0.79993 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 = -389.290721452 -389.292032205 -389.292032205 Force two-norm initial, final = 0.348935 2.94717e-12 Force max component initial, final = 0.278534 7.21194e-13 Final line search alpha, max atom move = 1 7.21194e-13 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68924 | 0.68924 | 0.68924 | 0.0 | 86.16 Neigh | 0.019452 | 0.019452 | 0.019452 | 0.0 | 2.43 Comm | 0.022386 | 0.022386 | 0.022386 | 0.0 | 2.80 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.06786 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1195773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195773 -389.32865 -389.32865 -114.26653 -128.98012 17.583649 -231.40313 -389.32865 0 1195800 -389.3296 -389.3296 -10.568804 -15.157258 -7.3482287 -9.200925 -389.3296 0 1195900 -389.32971 -389.32971 0.67307831 0.18887873 2.0167666 -0.18641045 -389.32971 0 1196000 -389.32971 -389.32971 0.18159187 0.04220082 0.41505944 0.087515351 -389.32971 0 1196100 -389.32971 -389.32971 0.10154732 0.26174167 -0.016928123 0.059828419 -389.32971 0 1196200 -389.32971 -389.32971 0.019817991 0.0062456223 0.13233338 -0.079125033 -389.32971 0 1196300 -389.32971 -389.32971 0.0029771372 -0.027957966 -5.6409213e-05 0.036945787 -389.32971 0 1196400 -389.32971 -389.32971 0.002267911 0.0021363493 -0.015676414 0.020343797 -389.32971 0 1196473 -389.32971 -389.32971 -0.0032274326 -0.025132126 -0.0025817216 0.01803155 -389.32971 0 Loop time of 0.698525 on 1 procs for 700 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32864834 -389.329709709 -389.329709709 Force two-norm initial, final = 0.331777 3.88421e-05 Force max component initial, final = 0.279172 3.03162e-05 Final line search alpha, max atom move = 1 3.03162e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59672 | 0.59672 | 0.59672 | 0.0 | 85.43 Neigh | 0.021698 | 0.021698 | 0.021698 | 0.0 | 3.11 Comm | 0.019794 | 0.019794 | 0.019794 | 0.0 | 2.83 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.05954 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1196473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196473 -389.36034 -389.36034 -96.115936 -97.051597 18.294471 -209.59068 -389.36034 0 1196500 -389.36097 -389.36097 54.679082 70.295546 38.266576 55.475124 -389.36097 0 1196600 -389.36103 -389.36103 3.2565187 1.4451685 5.2093699 3.1150176 -389.36103 0 1196700 -389.36103 -389.36103 1.7440158 1.2062456 1.4875615 2.5382403 -389.36103 0 1196800 -389.36103 -389.36103 1.4686829 2.0419576 1.6677092 0.69638185 -389.36103 0 1196900 -389.36103 -389.36103 -0.0010211921 0.0049844069 0.013043444 -0.021091427 -389.36103 0 1197000 -389.36103 -389.36103 -0.0015363839 -0.0014421208 -0.0011821445 -0.0019848864 -389.36103 0 1197049 -389.36103 -389.36103 0.0033310301 0.0042405726 0.0012787899 0.0044737278 -389.36103 0 Loop time of 0.592241 on 1 procs for 576 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 = -389.36034299 -389.36103116 -389.36103116 Force two-norm initial, final = 0.287343 7.6047e-06 Force max component initial, final = 0.252801 5.39643e-06 Final line search alpha, max atom move = 1 5.39643e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5026 | 0.5026 | 0.5026 | 0.0 | 84.86 Neigh | 0.022278 | 0.022278 | 0.022278 | 0.0 | 3.76 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 2.85 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.0498 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1197049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197049 -389.38111 -389.38111 -70.829451 -65.424418 21.579968 -168.6439 -389.38111 0 1197100 -389.38141 -389.38141 -8.7596752 -9.1130822 -12.092003 -5.0739401 -389.38141 0 1197200 -389.38143 -389.38143 -0.37213893 -0.40495608 -0.27806728 -0.43339342 -389.38143 0 1197300 -389.38143 -389.38143 0.096124488 0.2121731 0.11526712 -0.03906675 -389.38143 0 1197400 -389.38143 -389.38143 0.00048952284 0.00048923601 0.00049391793 0.00048541458 -389.38143 0 1197500 -389.38143 -389.38143 3.7156749e-09 -1.0239255e-07 7.355044e-08 3.9989138e-08 -389.38143 0 1197600 -389.38143 -389.38143 2.7521994e-08 3.8243984e-08 1.8987981e-08 2.5334016e-08 -389.38143 0 1197609 -389.38143 -389.38143 -1.0820072e-08 -1.8203966e-08 -1.087422e-08 -3.3820309e-09 -389.38143 0 Loop time of 0.561509 on 1 procs for 560 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 = -389.381109249 -389.381430041 -389.381430041 Force two-norm initial, final = 0.223424 3.03727e-11 Force max component initial, final = 0.203376 2.19505e-11 Final line search alpha, max atom move = 1 2.19505e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4719 | 0.4719 | 0.4719 | 0.0 | 84.04 Neigh | 0.025593 | 0.025593 | 0.025593 | 0.0 | 4.56 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.99 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.04652 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1197609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197609 -389.38693 -389.38693 -40.680439 -39.422026 28.99095 -111.61024 -389.38693 0 1197700 -389.38701 -389.38701 -1.5936903 -1.0117624 0.27352174 -4.0428303 -389.38701 0 1197800 -389.38701 -389.38701 -0.63114641 -1.0630051 0.13144363 -0.96187769 -389.38701 0 1197900 -389.38701 -389.38701 -0.83334598 -0.60194033 -1.9021882 0.0040905575 -389.38701 0 1198000 -389.38701 -389.38701 -0.2863897 -0.28896793 -0.29010041 -0.28010074 -389.38701 0 1198100 -389.38701 -389.38701 0.14856903 0.18559076 0.099236498 0.16087984 -389.38701 0 1198200 -389.38701 -389.38701 0.0083992958 0.014336341 0.0059618795 0.0048996674 -389.38701 0 1198300 -389.38701 -389.38701 0.00084456145 0.0025200302 -0.00070847622 0.00072213034 -389.38701 0 1198400 -389.38701 -389.38701 -4.6440367e-07 3.6107701e-08 1.5961102e-07 -1.5889297e-06 -389.38701 0 1198500 -389.38701 -389.38701 1.541223e-09 -5.2784524e-09 1.1059891e-08 -1.1577697e-09 -389.38701 0 1198506 -389.38701 -389.38701 -1.4944113e-08 -1.0961562e-08 -8.1097949e-09 -2.5760983e-08 -389.38701 0 Loop time of 0.875632 on 1 procs for 897 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386932792 -389.387012304 -389.387012304 Force two-norm initial, final = 0.147545 3.74888e-11 Force max component initial, final = 0.134579 3.10645e-11 Final line search alpha, max atom move = 1 3.10645e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76336 | 0.76336 | 0.76336 | 0.0 | 87.18 Neigh | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.64 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 2.73 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.10 Other | | 0.07293 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1198506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198506 -389.37518 -389.37518 -5.5715541 -17.544545 40.931228 -40.101345 -389.37518 0 1198600 -389.37525 -389.37525 0.26994551 -0.35039917 0.46502514 0.69521057 -389.37525 0 1198700 -389.37525 -389.37525 0.2643173 0.75095745 -0.030636094 0.072630553 -389.37525 0 1198800 -389.37525 -389.37525 0.2523986 0.11122293 0.50264485 0.14332803 -389.37525 0 1198900 -389.37525 -389.37525 -0.00060402758 -0.015436432 -0.0056737388 0.019298088 -389.37525 0 1199000 -389.37525 -389.37525 -8.787949e-05 -0.00011302723 -9.7663556e-05 -5.2947686e-05 -389.37525 0 1199032 -389.37525 -389.37525 -5.4472448e-06 -8.0558489e-06 -7.0612076e-06 -1.2246779e-06 -389.37525 0 Loop time of 0.512298 on 1 procs for 526 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375179202 -389.375248844 -389.375248844 Force two-norm initial, final = 0.0787542 2.44572e-08 Force max component initial, final = 0.0493511 9.71327e-09 Final line search alpha, max atom move = 1 9.71327e-09 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44775 | 0.44775 | 0.44775 | 0.0 | 87.40 Neigh | 0.0031078 | 0.0031078 | 0.0031078 | 0.0 | 0.61 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 2.75 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.10 Other | | 0.04674 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1199032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199032 -389.34509 -389.34509 36.27144 5.6913445 55.986218 47.136759 -389.34509 0 1199100 -389.34549 -389.34549 0.83015138 1.6926406 0.46906978 0.32874371 -389.34549 0 1199200 -389.34549 -389.34549 -0.24901133 -0.051419909 0.38230276 -1.0779168 -389.34549 0 1199300 -389.34549 -389.34549 -0.068799594 -0.24350879 -0.23316391 0.27027392 -389.34549 0 1199400 -389.34549 -389.34549 0.18876555 0.25138344 0.16657385 0.14833936 -389.34549 0 1199500 -389.34549 -389.34549 0.013439017 -0.020867882 0.05717558 0.0040093543 -389.34549 0 1199600 -389.34549 -389.34549 0.012140687 0.10350229 -0.012790637 -0.054289592 -389.34549 0 1199613 -389.34549 -389.34549 -0.018075519 0.0011953682 -0.0031361606 -0.052285763 -389.34549 0 Loop time of 0.607777 on 1 procs for 581 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345094291 -389.345487739 -389.345487739 Force two-norm initial, final = 0.111867 6.78916e-05 Force max component initial, final = 0.0675028 6.30425e-05 Final line search alpha, max atom move = 1 6.30425e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53289 | 0.53289 | 0.53289 | 0.0 | 87.68 Neigh | 0.0035319 | 0.0035319 | 0.0035319 | 0.0 | 0.58 Comm | 0.016594 | 0.016594 | 0.016594 | 0.0 | 2.73 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.10 Other | | 0.05404 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1199613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199613 -389.29811 -389.29811 86.218534 40.057353 72.086212 146.51204 -389.29811 0 1199700 -389.29925 -389.29925 -15.757184 -10.510869 -25.676355 -11.084329 -389.29925 0 1199800 -389.29926 -389.29926 -0.011526899 -0.15130475 -0.049279801 0.16600386 -389.29926 0 1199900 -389.29926 -389.29926 0.021103914 0.01095312 0.020823344 0.031535276 -389.29926 0 1200000 -389.29926 -389.29926 7.3800474e-07 -1.66812e-05 1.4730798e-05 4.1644159e-06 -389.29926 0 1200100 -389.29926 -389.29926 -4.5038388e-07 4.502263e-08 -6.1078376e-07 -7.8539051e-07 -389.29926 0 1200167 -389.29926 -389.29926 -3.7858168e-10 -4.8886602e-10 -7.8064412e-10 1.337651e-10 -389.29926 0 Loop time of 0.555084 on 1 procs for 554 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298113766 -389.299263489 -389.299263489 Force two-norm initial, final = 0.229155 2.30963e-12 Force max component initial, final = 0.176664 9.41398e-13 Final line search alpha, max atom move = 1 9.41398e-13 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47 | 0.47 | 0.47 | 0.0 | 84.67 Neigh | 0.021894 | 0.021894 | 0.021894 | 0.0 | 3.94 Comm | 0.015904 | 0.015904 | 0.015904 | 0.0 | 2.87 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.09 Other | | 0.04667 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1200167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200167 -389.23823 -389.23823 140.91339 85.149708 86.710016 250.88045 -389.23823 0 1200200 -389.24046 -389.24046 8.5579285 15.348225 4.2874126 6.0381483 -389.24046 0 1200300 -389.24061 -389.24061 0.15401761 3.191449 -0.086387521 -2.6430087 -389.24061 0 1200400 -389.24062 -389.24062 -0.299362 0.63688073 -0.7173794 -0.81758731 -389.24062 0 1200500 -389.24062 -389.24062 0.67769541 0.81836183 -0.16155509 1.3762795 -389.24062 0 1200600 -389.24062 -389.24062 -0.018169112 -0.078107431 -0.086650453 0.11025055 -389.24062 0 1200700 -389.24062 -389.24062 -0.02783824 0.020919866 -0.01213345 -0.092301138 -389.24062 0 1200800 -389.24062 -389.24062 0.048001962 0.053681168 -0.037520799 0.12784552 -389.24062 0 1200900 -389.24062 -389.24062 -3.2424164e-05 0.0013216581 -0.00072758561 -0.00069134495 -389.24062 0 1201000 -389.24062 -389.24062 -4.6458213e-07 -4.2577716e-07 -2.4977117e-07 -7.1819806e-07 -389.24062 0 1201045 -389.24062 -389.24062 -1.7145371e-06 -1.6516767e-06 -1.701075e-06 -1.7908596e-06 -389.24062 0 Loop time of 0.837801 on 1 procs for 878 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 = -389.238234188 -389.240616346 -389.240616346 Force two-norm initial, final = 0.365372 3.60477e-09 Force max component initial, final = 0.302568 2.15976e-09 Final line search alpha, max atom move = 1 2.15976e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72194 | 0.72194 | 0.72194 | 0.0 | 86.17 Neigh | 0.021806 | 0.021806 | 0.021806 | 0.0 | 2.60 Comm | 0.023578 | 0.023578 | 0.023578 | 0.0 | 2.81 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.09 Other | | 0.06952 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 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 : 1201045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201045 -389.17189 -389.17189 195.28968 137.29364 97.205752 351.36966 -389.17189 0 1201100 -389.17579 -389.17579 10.462562 20.003552 11.68813 -0.30399658 -389.17579 0 1201200 -389.17591 -389.17591 -1.2350255 -2.1551648 -1.541192 -0.0087196088 -389.17591 0 1201300 -389.17591 -389.17591 -0.0067918366 0.27056542 -0.41976072 0.12881979 -389.17591 0 1201400 -389.17591 -389.17591 -0.10553314 -0.0020249823 -0.17406917 -0.14050527 -389.17591 0 1201500 -389.17591 -389.17591 -0.041215937 -0.043934855 -0.067336727 -0.01237623 -389.17591 0 1201600 -389.17591 -389.17591 0.00074027921 0.016395992 -0.0040627361 -0.010112418 -389.17591 0 1201700 -389.17591 -389.17591 0.012176114 0.0053608421 0.027788118 0.0033793819 -389.17591 0 1201800 -389.17591 -389.17591 0.00066522961 0.0037898365 0.001560977 -0.0033551246 -389.17591 0 1201900 -389.17591 -389.17591 1.1032819e-06 1.2545893e-06 1.0121409e-06 1.0431155e-06 -389.17591 0 1201965 -389.17591 -389.17591 -6.7900589e-08 -8.3454754e-08 -5.3365126e-08 -6.6881886e-08 -389.17591 0 Loop time of 0.896871 on 1 procs for 920 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.17189196 -389.17591327 -389.17591327 Force two-norm initial, final = 0.500989 1.46313e-10 Force max component initial, final = 0.423891 1.00733e-10 Final line search alpha, max atom move = 1 1.00733e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75659 | 0.75659 | 0.75659 | 0.0 | 84.36 Neigh | 0.041445 | 0.041445 | 0.041445 | 0.0 | 4.62 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.87 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.07204 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 94 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 : 1201965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201965 -389.10718 -389.10718 244.00204 192.46978 101.33511 438.20122 -389.10718 0 1202000 -389.11256 -389.11256 8.1551787 15.481578 4.03879 4.9451677 -389.11256 0 1202100 -389.11296 -389.11296 0.55041265 -2.0843175 3.7247519 0.010803596 -389.11296 0 1202200 -389.113 -389.113 -0.69311334 -1.0958139 -0.59237938 -0.39114672 -389.113 0 1202300 -389.113 -389.113 -2.736123 -2.8220995 -3.6899563 -1.6963133 -389.113 0 1202400 -389.113 -389.113 -0.023236211 -0.43031355 0.36376516 -0.0031602497 -389.113 0 1202500 -389.113 -389.113 0.0018837358 0.0017271014 0.0021314287 0.0017926773 -389.113 0 1202600 -389.113 -389.113 0.00029267883 0.00030574704 0.00031920995 0.00025307951 -389.113 0 1202700 -389.113 -389.113 1.1800352e-05 -5.7869312e-05 8.4332747e-05 8.9376214e-06 -389.113 0 1202780 -389.113 -389.113 -7.845814e-09 -9.0398157e-09 -1.2066189e-08 -2.4314374e-09 -389.113 0 Loop time of 0.810762 on 1 procs for 815 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107182202 -389.113001931 -389.113001931 Force two-norm initial, final = 0.621702 2.31843e-11 Force max component initial, final = 0.528883 1.45722e-11 Final line search alpha, max atom move = 1 1.45722e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68178 | 0.68178 | 0.68178 | 0.0 | 84.09 Neigh | 0.039866 | 0.039866 | 0.039866 | 0.0 | 4.92 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 2.86 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.10 Other | | 0.065 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 91 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 : 1202780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202780 -389.05232 -389.05232 281.70092 246.40766 98.06134 500.63375 -389.05232 0 1202800 -389.05834 -389.05834 22.000252 -3.6760582 38.616614 31.060198 -389.05834 0 1202900 -389.05957 -389.05957 1.1159357 -15.472758 21.179477 -2.3589125 -389.05957 0 1203000 -389.05961 -389.05961 -0.97448246 -0.80470783 -1.1619057 -0.95683386 -389.05961 0 1203100 -389.05961 -389.05961 -1.2122083 -0.12463604 -0.93888669 -2.5731023 -389.05961 0 1203200 -389.05962 -389.05962 -0.053628401 -0.014045954 -0.14729886 0.00045961555 -389.05962 0 1203300 -389.05962 -389.05962 -0.12932082 -0.091271528 -0.13257463 -0.1641163 -389.05962 0 1203400 -389.05962 -389.05962 -0.080681289 -0.0096774758 -0.27216261 0.039796217 -389.05962 0 1203500 -389.05962 -389.05962 -0.0012342983 0.030890588 -0.057763434 0.023169951 -389.05962 0 1203600 -389.05962 -389.05962 6.49263e-07 -8.2624794e-05 -2.6699903e-05 0.00011127249 -389.05962 0 1203700 -389.05962 -389.05962 2.1961823e-07 9.0669571e-07 -6.8267349e-07 4.3483247e-07 -389.05962 0 1203784 -389.05962 -389.05962 3.897222e-09 8.8649688e-09 7.2609635e-10 2.1006007e-09 -389.05962 0 Loop time of 1.03398 on 1 procs for 1004 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052320793 -389.059615126 -389.059615126 Force two-norm initial, final = 0.713662 2.97044e-11 Force max component initial, final = 0.604598 1.07132e-11 Final line search alpha, max atom move = 1 1.07132e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86871 | 0.86871 | 0.86871 | 0.0 | 84.02 Neigh | 0.048283 | 0.048283 | 0.048283 | 0.0 | 4.67 Comm | 0.030674 | 0.030674 | 0.030674 | 0.0 | 2.97 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.09 Other | | 0.08516 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 107 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 : 1203784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203784 -389.08191 -389.08191 -188.33821 -64.035095 -159.19975 -341.77978 -389.08191 0 1203800 -389.08362 -389.08362 -67.179882 -92.337762 -112.99788 3.795992 -389.08362 0 1203900 -389.08432 -389.08432 -0.81730678 -5.7518401 -2.2532313 5.5531511 -389.08432 0 1204000 -389.08434 -389.08434 -0.41672275 0.082132075 -0.66567956 -0.66662078 -389.08434 0 1204100 -389.08434 -389.08434 -0.90716615 -0.16029319 -1.5136462 -1.047559 -389.08434 0 1204200 -389.08434 -389.08434 -0.05789248 -0.060311288 -0.061080618 -0.052285535 -389.08434 0 1204300 -389.08434 -389.08434 -0.0016070954 -0.0030342593 -0.0010336019 -0.00075342506 -389.08434 0 1204318 -389.08434 -389.08434 -0.0049115083 -0.0062291543 -0.005577377 -0.0029279935 -389.08434 0 Loop time of 0.560579 on 1 procs for 534 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081914015 -389.084338575 -389.084338575 Force two-norm initial, final = 0.472932 1.23092e-05 Force max component initial, final = 0.413058 7.52382e-06 Final line search alpha, max atom move = 1 7.52382e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46846 | 0.46846 | 0.46846 | 0.0 | 83.57 Neigh | 0.03056 | 0.03056 | 0.03056 | 0.0 | 5.45 Comm | 0.015951 | 0.015951 | 0.015951 | 0.0 | 2.85 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.09 Other | | 0.04498 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1204318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204318 -389.03308 -389.03308 280.39522 267.67548 75.119432 498.39074 -389.03308 0 1204400 -389.03978 -389.03978 42.952957 44.339837 61.364287 23.154747 -389.03978 0 1204500 -389.03996 -389.03996 -4.4672443 -4.2696954 -2.8575882 -6.2744492 -389.03996 0 1204600 -389.03997 -389.03997 -2.982398 -7.0990718 1.1674855 -3.0156077 -389.03997 0 1204700 -389.03997 -389.03997 1.1656615 1.2105941 1.1636362 1.1227543 -389.03997 0 1204800 -389.03997 -389.03997 0.15222053 0.1776942 0.37606098 -0.097093599 -389.03997 0 1204816 -389.03997 -389.03997 -0.023540435 0.0094732548 -0.043089439 -0.03700512 -389.03997 0 Loop time of 0.589215 on 1 procs for 498 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033083936 -389.039970678 -389.039970678 Force two-norm initial, final = 0.71471 0.000124027 Force max component initial, final = 0.602052 5.20995e-05 Final line search alpha, max atom move = 1 5.20995e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44981 | 0.44981 | 0.44981 | 0.0 | 76.34 Neigh | 0.074378 | 0.074378 | 0.074378 | 0.0 | 12.62 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 3.26 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Other | | 0.04515 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204816 -389.00438 -389.00438 282.74322 292.63719 61.893653 493.69882 -389.00438 0 1204900 -389.01082 -389.01082 -1.4761566 -2.2166122 -0.75310683 -1.4587508 -389.01082 0 1205000 -389.01086 -389.01086 0.46499304 -1.0088582 0.92253319 1.4813042 -389.01086 0 1205100 -389.01086 -389.01086 0.83108626 3.0558117 0.00062523164 -0.56317817 -389.01086 0 1205200 -389.01086 -389.01086 0.18945905 0.19343501 0.2061966 0.16874554 -389.01086 0 1205300 -389.01086 -389.01086 0.0049291617 0.073115918 0.061585418 -0.11991385 -389.01086 0 1205400 -389.01086 -389.01086 0.0011359966 0.00091240228 0.0053206517 -0.0028250642 -389.01086 0 1205500 -389.01086 -389.01086 1.8513736e-05 -3.1159661e-05 2.8575487e-05 5.8125383e-05 -389.01086 0 1205600 -389.01086 -389.01086 1.2458476e-07 1.0658731e-07 1.0969995e-07 1.5746703e-07 -389.01086 0 1205649 -389.01086 -389.01086 9.8465465e-09 2.5249235e-09 1.9761091e-08 7.2536249e-09 -389.01086 0 Loop time of 0.840194 on 1 procs for 833 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00438362 -389.010861426 -389.010861426 Force two-norm initial, final = 0.71876 6.4553e-11 Force max component initial, final = 0.596827 2.39124e-11 Final line search alpha, max atom move = 1 2.39124e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71776 | 0.71776 | 0.71776 | 0.0 | 85.43 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 3.19 Comm | 0.023578 | 0.023578 | 0.023578 | 0.0 | 2.81 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.09 Other | | 0.07112 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 65 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 : 1205649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205649 -388.99089 -388.99089 260.39507 288.91086 45.751073 446.52329 -388.99089 0 1205700 -388.99551 -388.99551 9.2102936 -3.5363044 22.440921 8.7262643 -388.99551 0 1205800 -388.99585 -388.99585 -2.5974666 -2.4503644 -3.9573345 -1.3847008 -388.99585 0 1205900 -388.99585 -388.99585 -1.2557009 -2.4732541 -1.2700058 -0.023842679 -388.99585 0 1206000 -388.99586 -388.99586 -0.9475058 -0.45699402 -1.3134006 -1.0721227 -388.99586 0 1206100 -388.99586 -388.99586 0.14166722 0.0068626038 0.20687914 0.21125991 -388.99586 0 1206200 -388.99586 -388.99586 0.032176271 0.0096966006 0.076901208 0.0099310039 -388.99586 0 1206300 -388.99586 -388.99586 0.00070826996 -0.0021679334 0.0039286838 0.00036405957 -388.99586 0 1206334 -388.99586 -388.99586 0.00029614366 0.00015240381 0.00019084944 0.00054517771 -388.99586 0 Loop time of 0.705641 on 1 procs for 685 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990885146 -388.99585761 -388.99585761 Force two-norm initial, final = 0.661731 3.25334e-06 Force max component initial, final = 0.540205 6.59538e-07 Final line search alpha, max atom move = 1 6.59538e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57974 | 0.57974 | 0.57974 | 0.0 | 82.16 Neigh | 0.047796 | 0.047796 | 0.047796 | 0.0 | 6.77 Comm | 0.020881 | 0.020881 | 0.020881 | 0.0 | 2.96 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.10 Other | | 0.0564 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 100 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 : 1206334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206334 -388.98797 -388.98797 215.35165 254.3116 28.920466 362.8229 -388.98797 0 1206400 -388.99089 -388.99089 8.52875 -16.18587 18.43698 23.33514 -388.99089 0 1206500 -388.991 -388.991 -1.4884865 -4.8062028 -1.250181 1.5909244 -388.991 0 1206600 -388.991 -388.991 -2.2139867 -2.7178842 -3.2966457 -0.62743015 -388.991 0 1206700 -388.991 -388.991 -0.097923971 -0.12458708 -0.012409067 -0.15677576 -388.991 0 1206800 -388.991 -388.991 0.0017733391 -0.002564024 -0.0054789556 0.013362997 -388.991 0 1206900 -388.991 -388.991 0.00024206622 -0.0011693363 -0.0019329485 0.0038284834 -388.991 0 1207000 -388.991 -388.991 -0.00038891834 -0.00060922262 -0.00071846143 0.00016092903 -388.991 0 1207100 -388.991 -388.991 -7.1230039e-06 -8.3084858e-06 -9.9672339e-06 -3.093292e-06 -388.991 0 1207200 -388.991 -388.991 2.3235128e-09 -2.2476774e-08 1.1908469e-08 1.7538844e-08 -388.991 0 1207207 -388.991 -388.991 -6.3745392e-08 -4.8728166e-08 -4.5128359e-08 -9.7379652e-08 -388.991 0 Loop time of 0.89328 on 1 procs for 873 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987973062 -388.991002471 -388.991002471 Force two-norm initial, final = 0.548587 1.43056e-10 Force max component initial, final = 0.439241 1.17888e-10 Final line search alpha, max atom move = 1 1.17888e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75597 | 0.75597 | 0.75597 | 0.0 | 84.63 Neigh | 0.03568 | 0.03568 | 0.03568 | 0.0 | 3.99 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 2.85 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.10 Other | | 0.07508 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1207207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207207 -388.99023 -388.99023 154.97823 194.73855 13.165384 257.03077 -388.99023 0 1207300 -388.99159 -388.99159 1.2877388 -1.8435505 3.8679584 1.8388085 -388.99159 0 1207400 -388.99162 -388.99162 -0.50931832 -0.35123561 -0.70840707 -0.46831227 -388.99162 0 1207500 -388.99162 -388.99162 -0.6920973 -0.49275551 -0.79344874 -0.79008765 -388.99162 0 1207600 -388.99162 -388.99162 -0.00085995291 -0.029768638 0.017223857 0.0099649226 -388.99162 0 1207663 -388.99162 -388.99162 0.0016497028 0.028661393 -0.0047188692 -0.018993415 -388.99162 0 Loop time of 0.488957 on 1 procs for 456 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 = -388.990230316 -388.99161924 -388.99161924 Force two-norm initial, final = 0.397605 4.22644e-05 Force max component initial, final = 0.311331 3.47235e-05 Final line search alpha, max atom move = 1 3.47235e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41347 | 0.41347 | 0.41347 | 0.0 | 84.56 Neigh | 0.01927 | 0.01927 | 0.01927 | 0.0 | 3.94 Comm | 0.013965 | 0.013965 | 0.013965 | 0.0 | 2.86 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.09 Other | | 0.0417 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1207663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207663 -388.99362 -388.99362 88.05557 120.22849 -0.79625186 144.73447 -388.99362 0 1207700 -388.99394 -388.99394 10.311356 7.5322823 20.815533 2.5862518 -388.99394 0 1207800 -388.994 -388.994 1.790299 0.49448469 2.4565344 2.4198779 -388.994 0 1207900 -388.994 -388.994 -0.19240309 -0.18335036 -0.22418261 -0.1696763 -388.994 0 1208000 -388.994 -388.994 -0.23643991 -0.41399342 -0.15393583 -0.14139049 -388.994 0 1208100 -388.994 -388.994 -0.19489926 -0.16995722 -0.21643105 -0.1983095 -388.994 0 1208200 -388.994 -388.994 -0.00049836248 -0.00043869041 -0.00048353162 -0.00057286541 -388.994 0 1208300 -388.994 -388.994 -0.00021148787 -0.00020992373 -0.00015519674 -0.00026934312 -388.994 0 1208354 -388.994 -388.994 2.4002155e-07 4.5118649e-07 7.81145e-07 -5.1226683e-07 -388.994 0 Loop time of 0.708467 on 1 procs for 691 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993623795 -388.994004216 -388.994004216 Force two-norm initial, final = 0.230872 3.90133e-09 Force max component initial, final = 0.175374 9.46784e-10 Final line search alpha, max atom move = 1 9.46784e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60123 | 0.60123 | 0.60123 | 0.0 | 84.86 Neigh | 0.027002 | 0.027002 | 0.027002 | 0.0 | 3.81 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.85 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.10 Other | | 0.05919 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 56 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 : 1208354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208354 -388.99604 -388.99604 18.069386 37.132437 -13.388796 30.464515 -388.99604 0 1208400 -388.99604 -388.99604 0.0043652174 -0.052529662 0.12835531 -0.06273 -388.99604 0 1208500 -388.99604 -388.99604 0.083800801 0.29762928 0.006888387 -0.053115261 -388.99604 0 1208600 -388.99604 -388.99604 0.00024678604 -0.00086903098 -0.00054173649 0.0021511256 -388.99604 0 1208700 -388.99604 -388.99604 -0.0011452412 -0.0013017103 -0.00084950031 -0.0012845128 -388.99604 0 1208800 -388.99604 -388.99604 4.9589506e-09 1.1079399e-07 1.1876209e-07 -2.1467923e-07 -388.99604 0 1208827 -388.99604 -388.99604 1.4604372e-07 2.7130089e-07 5.8614921e-08 1.0821535e-07 -388.99604 0 Loop time of 0.446778 on 1 procs for 473 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996036584 -388.996043567 -388.996043567 Force two-norm initial, final = 0.0605166 1.08514e-09 Force max component initial, final = 0.0450018 3.28793e-10 Final line search alpha, max atom move = 1 3.28793e-10 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39485 | 0.39485 | 0.39485 | 0.0 | 88.38 Neigh | 0.0025363 | 0.0025363 | 0.0025363 | 0.0 | 0.57 Comm | 0.011834 | 0.011834 | 0.011834 | 0.0 | 2.65 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.10 Other | | 0.037 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1208827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208827 -388.99707 -388.99707 -52.008398 -48.299235 -25.145477 -82.580483 -388.99707 0 1208900 -388.99729 -388.99729 -1.1261158 0.1560995 -3.5457213 0.011274403 -388.99729 0 1209000 -388.99729 -388.99729 0.80243561 0.52270987 1.1103579 0.7742391 -388.99729 0 1209100 -388.99729 -388.99729 0.75213001 0.67283333 0.81507347 0.76848323 -388.99729 0 1209200 -388.99729 -388.99729 -0.50869263 -0.38140329 -0.45360947 -0.69106513 -388.99729 0 1209300 -388.99729 -388.99729 -0.031330351 -0.16197538 0.072741562 -0.0047572349 -388.99729 0 1209400 -388.99729 -388.99729 -0.0011766234 -0.0010202466 -0.0010845716 -0.0014250519 -388.99729 0 1209413 -388.99729 -388.99729 2.6358351e-05 3.8917591e-05 7.226649e-05 -3.2109026e-05 -388.99729 0 Loop time of 0.590348 on 1 procs for 586 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997066676 -388.997291339 -388.997291339 Force two-norm initial, final = 0.124336 3.87377e-07 Force max component initial, final = 0.100084 8.87868e-08 Final line search alpha, max atom move = 1 8.87868e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50603 | 0.50603 | 0.50603 | 0.0 | 85.72 Neigh | 0.016908 | 0.016908 | 0.016908 | 0.0 | 2.86 Comm | 0.016958 | 0.016958 | 0.016958 | 0.0 | 2.87 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.10 Other | | 0.04973 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1209413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209413 -388.998 -388.998 -118.52943 -128.49226 -36.19725 -190.89879 -388.998 0 1209500 -388.99896 -388.99896 5.3647171 22.876709 -4.3304152 -2.4521422 -388.99896 0 1209600 -388.999 -388.999 0.35654589 1.0117159 0.04810246 0.009819345 -388.999 0 1209700 -388.999 -388.999 -0.069727076 -0.13205574 -0.071298782 -0.0058267043 -388.999 0 1209777 -388.999 -388.999 4.2309394e-05 -0.00017149115 0.0048392109 -0.0045407915 -388.999 0 Loop time of 0.396176 on 1 procs for 364 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998002231 -388.999004009 -388.999004009 Force two-norm initial, final = 0.289924 8.08366e-06 Force max component initial, final = 0.231333 5.86216e-06 Final line search alpha, max atom move = 1 5.86216e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32861 | 0.32861 | 0.32861 | 0.0 | 82.94 Neigh | 0.022739 | 0.022739 | 0.022739 | 0.0 | 5.74 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 2.92 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.09 Other | | 0.03281 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1209777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209777 -389.00175 -389.00175 -180.28259 -198.72757 -47.254325 -294.86588 -389.00175 0 1209800 -389.00372 -389.00372 54.070397 -78.495784 183.78277 56.924202 -389.00372 0 1209900 -389.00404 -389.00404 -5.0964757 -7.117884 -6.1678305 -2.0037126 -389.00404 0 1210000 -389.00405 -389.00405 -2.838234 -1.2425545 -5.1010449 -2.1711026 -389.00405 0 1210100 -389.00406 -389.00406 -2.5363871 -1.972717 -0.62803996 -5.0084043 -389.00406 0 1210200 -389.00408 -389.00408 -1.0949518 -0.66434829 -3.7276333 1.1071264 -389.00408 0 1210300 -389.00408 -389.00408 -0.32160549 0.0049845441 -0.57567594 -0.39412508 -389.00408 0 1210400 -389.00408 -389.00408 -0.11705572 -0.096876855 -0.1019779 -0.15231242 -389.00408 0 1210500 -389.00408 -389.00408 0.0043456122 -0.089314624 0.044319316 0.058032145 -389.00408 0 1210547 -389.00408 -389.00408 -0.013988845 -0.013133606 -0.014645158 -0.014187771 -389.00408 0 Loop time of 0.802017 on 1 procs for 770 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001754917 -389.004080351 -389.004080351 Force two-norm initial, final = 0.445657 2.94927e-05 Force max component initial, final = 0.357221 1.77324e-05 Final line search alpha, max atom move = 1 1.77324e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66485 | 0.66485 | 0.66485 | 0.0 | 82.90 Neigh | 0.048404 | 0.048404 | 0.048404 | 0.0 | 6.04 Comm | 0.023923 | 0.023923 | 0.023923 | 0.0 | 2.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.09 Other | | 0.06395 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 108 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 : 1210547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210547 -389.01258 -389.01258 -235.88338 -254.80559 -59.418538 -393.42602 -389.01258 0 1210600 -389.01646 -389.01646 4.0283609 3.7508194 5.0092814 3.3249819 -389.01646 0 1210700 -389.01669 -389.01669 5.9034638 10.041832 9.4400273 -1.7714681 -389.01669 0 1210800 -389.0167 -389.0167 -0.62435951 -1.8725267 0.0038339986 -0.0043858393 -389.0167 0 1210900 -389.0167 -389.0167 0.36037356 0.30868646 0.61599695 0.15643726 -389.0167 0 1211000 -389.0167 -389.0167 0.00033434874 0.007294951 -0.01133313 0.0050412251 -389.0167 0 1211100 -389.0167 -389.0167 1.7371954e-05 4.7408266e-05 3.715506e-05 -3.2447465e-05 -389.0167 0 1211200 -389.0167 -389.0167 9.3950306e-06 9.8545768e-06 1.0031553e-05 8.2989619e-06 -389.0167 0 1211232 -389.0167 -389.0167 2.4723618e-06 1.2354764e-07 1.3338212e-06 5.9597166e-06 -389.0167 0 Loop time of 0.727861 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 = -389.012584261 -389.016696883 -389.016696883 Force two-norm initial, final = 0.586864 7.95046e-09 Force max component initial, final = 0.476416 7.2168e-09 Final line search alpha, max atom move = 1 7.2168e-09 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61251 | 0.61251 | 0.61251 | 0.0 | 84.15 Neigh | 0.031901 | 0.031901 | 0.031901 | 0.0 | 4.38 Comm | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.91 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.06136 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 66 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 : 1211232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211232 -389.03535 -389.03535 -281.82414 -290.9639 -72.902363 -481.60617 -389.03535 0 1211300 -389.04109 -389.04109 16.017602 14.572629 -0.51860076 33.998777 -389.04109 0 1211400 -389.04129 -389.04129 6.202497 14.691053 7.3251231 -3.4086847 -389.04129 0 1211500 -389.04134 -389.04134 5.9024818 -2.9381699 12.641134 8.0044814 -389.04134 0 1211600 -389.04138 -389.04138 -7.8284371 -5.2275438 -10.07451 -8.1832571 -389.04138 0 1211700 -389.04139 -389.04139 -0.0041837432 -0.020173981 0.018005725 -0.010382974 -389.04139 0 1211800 -389.04139 -389.04139 -0.00043083855 -0.0013116743 -0.00022502037 0.00024417903 -389.04139 0 1211900 -389.04139 -389.04139 1.9797364e-05 1.4753432e-05 -2.7677143e-05 7.2315801e-05 -389.04139 0 1212000 -389.04139 -389.04139 2.432671e-05 2.3113267e-05 2.2232046e-05 2.7634816e-05 -389.04139 0 1212076 -389.04139 -389.04139 -9.1244893e-09 -6.4509251e-09 -1.0221883e-08 -1.0700659e-08 -389.04139 0 Loop time of 0.973575 on 1 procs for 844 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035353526 -389.041389581 -389.041389581 Force two-norm initial, final = 0.704946 2.02831e-11 Force max component initial, final = 0.582856 1.29503e-11 Final line search alpha, max atom move = 1 1.29503e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74507 | 0.74507 | 0.74507 | 0.0 | 76.53 Neigh | 0.12334 | 0.12334 | 0.12334 | 0.0 | 12.67 Comm | 0.031022 | 0.031022 | 0.031022 | 0.0 | 3.19 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.08 Other | | 0.07314 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 273 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212076 -389.07393 -389.07393 -311.93991 -301.00773 -86.008526 -548.80346 -389.07393 0 1212100 -389.08028 -389.08028 -12.156086 -4.4056952 -19.992365 -12.070197 -389.08028 0 1212200 -389.08133 -389.08133 -3.8459152 2.231471 -19.938506 6.1692895 -389.08133 0 1212300 -389.08136 -389.08136 -0.97884633 -0.80662844 -1.1621507 -0.96775988 -389.08136 0 1212400 -389.08136 -389.08136 -0.038908483 -0.26554314 0.33329738 -0.18447969 -389.08136 0 1212500 -389.08136 -389.08136 0.0040984452 0.004159625 0.0038581943 0.0042775163 -389.08136 0 1212549 -389.08136 -389.08136 -1.7856728e-06 -6.0507726e-05 5.9909212e-05 -4.758505e-06 -389.08136 0 Loop time of 0.509931 on 1 procs for 473 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 = -389.073925318 -389.081358076 -389.081358076 Force two-norm initial, final = 0.785427 1.1481e-07 Force max component initial, final = 0.663709 7.31305e-08 Final line search alpha, max atom move = 1 7.31305e-08 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4139 | 0.4139 | 0.4139 | 0.0 | 81.17 Neigh | 0.040086 | 0.040086 | 0.040086 | 0.0 | 7.86 Comm | 0.015536 | 0.015536 | 0.015536 | 0.0 | 3.05 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.11 Other | | 0.03977 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 88 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 : 1212549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212549 -389.12883 -389.12883 -319.53152 -282.38282 -94.746309 -581.46544 -389.12883 0 1212600 -389.13589 -389.13589 26.675563 29.796006 25.032359 25.198326 -389.13589 0 1212700 -389.13645 -389.13645 11.281716 28.254932 -4.5564627 10.146678 -389.13645 0 1212800 -389.1365 -389.1365 -1.0334727 -2.0539436 -1.651343 0.60486844 -389.1365 0 1212900 -389.1365 -389.1365 -0.83275134 -1.0519245 -0.5672759 -0.87905365 -389.1365 0 1213000 -389.1365 -389.1365 -0.15188495 -0.16890313 -0.1603868 -0.12636493 -389.1365 0 1213100 -389.1365 -389.1365 -0.22246935 -0.27430731 -0.40973475 0.016633995 -389.1365 0 1213200 -389.1365 -389.1365 -0.051354694 -0.0036785144 -0.031902694 -0.11848287 -389.1365 0 1213300 -389.1365 -389.1365 0.042468889 0.040642475 0.051686621 0.035077571 -389.1365 0 1213400 -389.1365 -389.1365 1.7746976e-06 0.00015879699 -5.8531392e-05 -9.4941506e-05 -389.1365 0 1213500 -389.1365 -389.1365 3.1017748e-06 2.8657842e-06 3.5575641e-06 2.881976e-06 -389.1365 0 1213600 -389.1365 -389.1365 1.4662504e-08 -5.8814837e-09 7.8215625e-08 -2.8346631e-08 -389.1365 0 1213652 -389.1365 -389.1365 9.6006232e-09 1.3220542e-08 5.7987351e-09 9.7825924e-09 -389.1365 0 Loop time of 1.14402 on 1 procs for 1103 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128829383 -389.136501772 -389.136501772 Force two-norm initial, final = 0.812671 2.22607e-11 Force max component initial, final = 0.702668 1.59655e-11 Final line search alpha, max atom move = 1 1.59655e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96457 | 0.96457 | 0.96457 | 0.0 | 84.31 Neigh | 0.051754 | 0.051754 | 0.051754 | 0.0 | 4.52 Comm | 0.032668 | 0.032668 | 0.032668 | 0.0 | 2.86 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.09 Other | | 0.09378 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213652 -389.19599 -389.19599 -304.84088 -241.78564 -97.089585 -575.64743 -389.19599 0 1213700 -389.20197 -389.20197 -5.9722682 14.314199 -13.849101 -18.381902 -389.20197 0 1213800 -389.20274 -389.20274 -2.7213947 -11.031539 -5.0281463 7.8955016 -389.20274 0 1213900 -389.20274 -389.20274 0.75444851 -0.0063497436 1.1962903 1.0734049 -389.20274 0 1214000 -389.20274 -389.20274 0.75776517 0.77697915 0.43071294 1.0656034 -389.20274 0 1214100 -389.20275 -389.20275 0.55678814 0.50410188 0.51408537 0.65217718 -389.20275 0 1214200 -389.20275 -389.20275 0.2881821 -0.15149573 0.72672285 0.28931918 -389.20275 0 1214300 -389.20275 -389.20275 0.056683418 0.09700821 -0.029073142 0.10211519 -389.20275 0 1214400 -389.20275 -389.20275 -0.10544014 -0.049942446 -0.004084443 -0.26229354 -389.20275 0 1214424 -389.20275 -389.20275 0.053435524 0.0546333 0.0057709909 0.099902282 -389.20275 0 Loop time of 0.821502 on 1 procs for 772 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195987799 -389.202745921 -389.202745921 Force two-norm initial, final = 0.786193 0.000138116 Force max component initial, final = 0.695114 0.000120649 Final line search alpha, max atom move = 1 0.000120649 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68016 | 0.68016 | 0.68016 | 0.0 | 82.79 Neigh | 0.049637 | 0.049637 | 0.049637 | 0.0 | 6.04 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 3.10 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.06541 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 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 : 1214424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214424 -389.2679 -389.2679 -272.28402 -189.8825 -92.112245 -534.85731 -389.2679 0 1214500 -389.27293 -389.27293 21.024669 11.236431 27.168205 24.669372 -389.27293 0 1214600 -389.27308 -389.27308 -0.38751394 -0.45386228 -0.7720055 0.063325947 -389.27308 0 1214700 -389.27308 -389.27308 -0.037109528 -0.26292717 0.4860467 -0.33444811 -389.27308 0 1214800 -389.27308 -389.27308 -0.10567792 -0.035000628 -0.33605693 0.054023799 -389.27308 0 1214900 -389.27308 -389.27308 -0.103789 -0.082198634 0.18397876 -0.41314712 -389.27308 0 1215000 -389.27308 -389.27308 -0.027745635 -0.00097210164 -0.025875003 -0.056389799 -389.27308 0 1215100 -389.27308 -389.27308 -0.020637993 0.01111243 -0.065260888 -0.0077655206 -389.27308 0 1215200 -389.27308 -389.27308 0.0059863789 0.0057305046 0.0059975391 0.006231093 -389.27308 0 1215255 -389.27308 -389.27308 -2.7644047e-06 0.00020218571 -0.00019229423 -1.8184696e-05 -389.27308 0 Loop time of 0.845626 on 1 procs for 831 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267904967 -389.273083405 -389.273083405 Force two-norm initial, final = 0.715006 3.45459e-07 Force max component initial, final = 0.645428 2.43832e-07 Final line search alpha, max atom move = 1 2.43832e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7177 | 0.7177 | 0.7177 | 0.0 | 84.87 Neigh | 0.034683 | 0.034683 | 0.034683 | 0.0 | 4.10 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 2.86 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.09 Other | | 0.06817 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 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 : 1215255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215255 -389.33599 -389.33599 -228.4415 -137.47934 -80.261093 -467.58407 -389.33599 0 1215300 -389.33917 -389.33917 5.1184944 18.596843 -1.5323251 -1.7090346 -389.33917 0 1215400 -389.33946 -389.33946 -0.9209002 -4.6839052 0.22325192 1.6979527 -389.33946 0 1215500 -389.33947 -389.33947 -0.17557009 -0.24549641 0.53283853 -0.81405238 -389.33947 0 1215600 -389.33947 -389.33947 0.98265124 0.7230672 1.2398177 0.98506877 -389.33947 0 1215700 -389.33947 -389.33947 -0.0073413024 -0.058713923 0.053717306 -0.01702729 -389.33947 0 1215800 -389.33947 -389.33947 -0.033193666 -0.063106313 -0.018879226 -0.017595458 -389.33947 0 1215900 -389.33947 -389.33947 -0.00041485019 0.0073154788 -0.0034455327 -0.0051144967 -389.33947 0 1216000 -389.33947 -389.33947 1.3343528e-06 -0.00012136024 0.00011438731 1.097599e-05 -389.33947 0 1216100 -389.33947 -389.33947 1.2167365e-06 1.2950939e-06 1.2868058e-06 1.0683097e-06 -389.33947 0 1216175 -389.33947 -389.33947 3.1837292e-08 3.918374e-08 3.7410823e-08 1.8917313e-08 -389.33947 0 Loop time of 0.948285 on 1 procs for 920 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335993978 -389.339468731 -389.339468731 Force two-norm initial, final = 0.613049 6.93459e-11 Force max component initial, final = 0.563936 4.72327e-11 Final line search alpha, max atom move = 1 4.72327e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79585 | 0.79585 | 0.79585 | 0.0 | 83.93 Neigh | 0.046392 | 0.046392 | 0.046392 | 0.0 | 4.89 Comm | 0.027051 | 0.027051 | 0.027051 | 0.0 | 2.85 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.09 Other | | 0.07797 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 88 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 : 1216175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216175 -389.39255 -389.39255 -180.27769 -94.395198 -63.346921 -383.09095 -389.39255 0 1216200 -389.39419 -389.39419 -19.285085 -36.449518 -16.027684 -5.3780535 -389.39419 0 1216300 -389.39455 -389.39455 3.935075 1.6208973 8.4688054 1.7155224 -389.39455 0 1216400 -389.39456 -389.39456 0.48037933 -0.086645939 0.82401041 0.70377353 -389.39456 0 1216500 -389.39456 -389.39456 0.69002368 1.4538204 0.57366411 0.042586572 -389.39456 0 1216600 -389.39456 -389.39456 0.10788894 0.13028844 0.53801527 -0.34463688 -389.39456 0 1216700 -389.39456 -389.39456 0.23285481 0.20745235 0.44083691 0.05027518 -389.39456 0 1216800 -389.39456 -389.39456 0.15844751 0.15327666 0.15759218 0.16447369 -389.39456 0 1216900 -389.39456 -389.39456 -0.0063533787 -0.0055609175 -0.005344504 -0.0081547146 -389.39456 0 1216928 -389.39456 -389.39456 -0.00087116198 0.00055189357 -0.0096993087 0.0065339291 -389.39456 0 Loop time of 0.782956 on 1 procs for 753 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392549087 -389.394559907 -389.394559907 Force two-norm initial, final = 0.494084 1.44907e-05 Force max component initial, final = 0.461833 1.16887e-05 Final line search alpha, max atom move = 1 1.16887e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65311 | 0.65311 | 0.65311 | 0.0 | 83.42 Neigh | 0.044195 | 0.044195 | 0.044195 | 0.0 | 5.64 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.88 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.09 Other | | 0.06225 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 102 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 : 1216928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216928 -389.43191 -389.43191 -132.18362 -65.105439 -43.741839 -287.70358 -389.43191 0 1217000 -389.4328 -389.4328 23.68141 10.493295 35.198325 25.35261 -389.4328 0 1217100 -389.43285 -389.43285 0.32115119 0.24381393 0.89440531 -0.17476568 -389.43285 0 1217200 -389.43285 -389.43285 1.4053867 0.99737926 0.92314249 2.2956383 -389.43285 0 1217300 -389.43285 -389.43285 0.012830299 0.050402705 -0.060979262 0.049067455 -389.43285 0 1217400 -389.43285 -389.43285 0.024387441 0.035849359 0.015742439 0.021570524 -389.43285 0 1217500 -389.43285 -389.43285 2.6389863e-05 5.222486e-05 0.00010299014 -7.6045412e-05 -389.43285 0 1217600 -389.43285 -389.43285 9.2573942e-08 -1.2076236e-08 3.1341426e-07 -2.3616196e-08 -389.43285 0 1217700 -389.43285 -389.43285 -8.5374483e-09 6.0812746e-08 -2.6101565e-08 -6.0323526e-08 -389.43285 0 1217800 -389.43285 -389.43285 -2.0018468e-09 -1.097222e-09 4.2757159e-09 -9.1840342e-09 -389.43285 0 1217836 -389.43285 -389.43285 -1.1806455e-08 -5.0056733e-09 -1.2646541e-08 -1.7767151e-08 -389.43285 0 Loop time of 0.918148 on 1 procs for 908 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431911375 -389.432846674 -389.432846674 Force two-norm initial, final = 0.366421 2.72119e-11 Force max component initial, final = 0.346729 2.1415e-11 Final line search alpha, max atom move = 1 2.1415e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79322 | 0.79322 | 0.79322 | 0.0 | 86.39 Neigh | 0.019661 | 0.019661 | 0.019661 | 0.0 | 2.14 Comm | 0.025629 | 0.025629 | 0.025629 | 0.0 | 2.79 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.10 Other | | 0.07851 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1217836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217836 -389.45077 -389.45077 -82.914203 -42.532201 -23.785099 -182.42531 -389.45077 0 1217900 -389.45103 -389.45103 -19.952753 -8.1705756 -29.38368 -22.304003 -389.45103 0 1218000 -389.45104 -389.45104 -0.55627336 -0.29945656 -0.031397761 -1.3379657 -389.45104 0 1218100 -389.45104 -389.45104 -0.83882003 -0.84636501 -1.2378521 -0.43224297 -389.45104 0 1218200 -389.45104 -389.45104 -0.60567451 -0.67897668 -0.50314791 -0.63489895 -389.45104 0 1218300 -389.45104 -389.45104 -0.12288389 -0.20545559 -0.067599661 -0.095596421 -389.45104 0 1218400 -389.45104 -389.45104 -0.1018701 -0.15864968 -0.049393782 -0.097566841 -389.45104 0 1218500 -389.45104 -389.45104 -0.031314886 -0.027315719 -0.024681209 -0.041947732 -389.45104 0 1218600 -389.45104 -389.45104 -0.0019305361 -0.014161908 0.00025677225 0.0081135276 -389.45104 0 1218700 -389.45104 -389.45104 -2.7336318e-05 -6.3538538e-05 -0.00010118466 8.2714245e-05 -389.45104 0 1218800 -389.45104 -389.45104 1.8238711e-06 1.8893206e-06 1.7040553e-06 1.8782374e-06 -389.45104 0 1218895 -389.45104 -389.45104 9.3532137e-10 8.2792334e-09 1.314448e-09 -6.7877173e-09 -389.45104 0 Loop time of 1.08446 on 1 procs for 1059 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450766179 -389.451041824 -389.451041824 Force two-norm initial, final = 0.229877 1.31906e-11 Force max component initial, final = 0.219803 9.97382e-12 Final line search alpha, max atom move = 1 9.97382e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94716 | 0.94716 | 0.94716 | 0.0 | 87.34 Neigh | 0.014882 | 0.014882 | 0.014882 | 0.0 | 1.37 Comm | 0.0292 | 0.0292 | 0.0292 | 0.0 | 2.69 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.10 Other | | 0.09189 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1218895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218895 -389.44816 -389.44816 -33.070688 -19.517806 -5.9732702 -73.72099 -389.44816 0 1218900 -389.44818 -389.44818 -0.13248119 -10.65896 -25.184253 35.445769 -389.44818 0 1219000 -389.4482 -389.4482 -0.078136763 -0.099118194 -0.081007371 -0.054284724 -389.4482 0 1219100 -389.4482 -389.4482 -0.0070293805 -0.2235943 0.11551981 0.086986356 -389.4482 0 1219200 -389.4482 -389.4482 8.0763907e-05 0.0014387138 -0.0015202846 0.00032386255 -389.4482 0 1219300 -389.4482 -389.4482 -1.1150007e-06 -3.8147843e-06 9.7161334e-07 -5.0183104e-07 -389.4482 0 1219400 -389.4482 -389.4482 1.3849064e-08 2.2051755e-08 7.8776064e-09 1.1617831e-08 -389.4482 0 1219424 -389.4482 -389.4482 1.4986307e-10 -1.3836526e-09 -1.4191447e-09 3.2523864e-09 -389.4482 0 Loop time of 0.53497 on 1 procs for 529 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448164425 -389.448196111 -389.448196111 Force two-norm initial, final = 0.0932129 8.96029e-12 Force max component initial, final = 0.0888143 3.91841e-12 Final line search alpha, max atom move = 1 3.91841e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46354 | 0.46354 | 0.46354 | 0.0 | 86.65 Neigh | 0.012449 | 0.012449 | 0.012449 | 0.0 | 2.33 Comm | 0.014493 | 0.014493 | 0.014493 | 0.0 | 2.71 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.09 Other | | 0.04389 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1219424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219424 -389.42563 -389.42563 15.953669 6.4564516 8.5035222 32.901034 -389.42563 0 1219500 -389.42579 -389.42579 0.14532245 -0.033769475 0.31737854 0.15235829 -389.42579 0 1219600 -389.42579 -389.42579 0.002290613 0.057373149 -0.078035366 0.027534056 -389.42579 0 1219700 -389.42579 -389.42579 0.001347382 0.0020470938 0.00088818006 0.0011068722 -389.42579 0 1219800 -389.42579 -389.42579 -2.5155118e-07 -1.1151311e-06 -2.5052465e-06 2.8657241e-06 -389.42579 0 1219862 -389.42579 -389.42579 2.1165596e-08 1.8746344e-08 -1.311171e-08 5.7862153e-08 -389.42579 0 Loop time of 0.441534 on 1 procs for 438 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42563247 -389.425786176 -389.425786176 Force two-norm initial, final = 0.0611739 8.64232e-11 Force max component initial, final = 0.0396352 6.97045e-11 Final line search alpha, max atom move = 1 6.97045e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38358 | 0.38358 | 0.38358 | 0.0 | 86.87 Neigh | 0.0092938 | 0.0092938 | 0.0092938 | 0.0 | 2.10 Comm | 0.011746 | 0.011746 | 0.011746 | 0.0 | 2.66 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.10 Other | | 0.03642 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1219862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219862 -389.38676 -389.38676 65.20156 40.961738 19.759726 134.88322 -389.38676 0 1219900 -389.38731 -389.38731 -7.5126586 -28.663866 13.360615 -7.2347247 -389.38731 0 1220000 -389.38733 -389.38733 -1.8896225 -3.2440096 -0.821903 -1.6029549 -389.38733 0 1220100 -389.38733 -389.38733 -0.11005329 0.10701079 -0.072213943 -0.36495673 -389.38733 0 1220200 -389.38733 -389.38733 -0.10283021 -0.080274988 -0.097458609 -0.13075702 -389.38733 0 1220300 -389.38733 -389.38733 0.0012739518 0.00083025945 0.0013785412 0.0016130548 -389.38733 0 1220400 -389.38733 -389.38733 -3.7053496e-05 -3.7200411e-05 -3.1238385e-05 -4.2721691e-05 -389.38733 0 1220500 -389.38733 -389.38733 8.4753123e-06 4.0940917e-06 2.6852358e-05 -5.5205127e-06 -389.38733 0 1220526 -389.38733 -389.38733 5.681134e-07 -9.5210008e-06 -2.1002696e-06 1.3325611e-05 -389.38733 0 Loop time of 0.648509 on 1 procs for 664 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386759064 -389.387327148 -389.387327148 Force two-norm initial, final = 0.187178 2.0154e-08 Force max component initial, final = 0.162497 1.60528e-08 Final line search alpha, max atom move = 1 1.60528e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56051 | 0.56051 | 0.56051 | 0.0 | 86.43 Neigh | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.37 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 2.74 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.05415 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1220526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220526 -389.33664 -389.33664 111.34911 80.295373 27.312167 226.43979 -389.33664 0 1220600 -389.3378 -389.3378 12.670018 17.72292 7.6046465 12.682487 -389.3378 0 1220700 -389.33782 -389.33782 -1.1371389 -0.7941225 -0.76030858 -1.8569855 -389.33782 0 1220800 -389.33782 -389.33782 -0.77685637 -0.4263519 -1.1722798 -0.73193746 -389.33782 0 1220900 -389.33782 -389.33782 -0.25592225 0.88062282 -0.21197977 -1.4364098 -389.33782 0 1221000 -389.33782 -389.33782 -0.029268191 -0.069093896 0.017121143 -0.03583182 -389.33782 0 1221100 -389.33782 -389.33782 -0.0061146865 -0.013586671 -0.00040612629 -0.0043512622 -389.33782 0 1221200 -389.33782 -389.33782 -0.00051265221 -0.00086166115 -0.00015870858 -0.00051758689 -389.33782 0 1221300 -389.33782 -389.33782 4.9415418e-09 -1.1830737e-07 -1.9449173e-08 1.5258117e-07 -389.33782 0 1221301 -389.33782 -389.33782 -2.2263422e-08 4.5672926e-08 -5.4503883e-09 -1.070128e-07 -389.33782 0 Loop time of 0.774524 on 1 procs for 775 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336642835 -389.337817351 -389.337817351 Force two-norm initial, final = 0.307823 2.25954e-10 Force max component initial, final = 0.27283 1.28926e-10 Final line search alpha, max atom move = 1 1.28926e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66629 | 0.66629 | 0.66629 | 0.0 | 86.03 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 2.86 Comm | 0.021921 | 0.021921 | 0.021921 | 0.0 | 2.83 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06325 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1221301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221301 -389.28129 -389.28129 151.22547 119.59621 31.215375 302.86483 -389.28129 0 1221400 -389.28312 -389.28312 0.36057601 0.05848985 -1.370501 2.3937392 -389.28312 0 1221500 -389.28313 -389.28313 -0.42812127 0.70490764 -2.0888543 0.099582852 -389.28313 0 1221600 -389.28313 -389.28313 1.0157416 0.52554129 1.302496 1.2191877 -389.28313 0 1221700 -389.28313 -389.28313 -0.0099262214 -0.001158815 -0.011399838 -0.017220011 -389.28313 0 1221800 -389.28313 -389.28313 -0.00079776472 -0.0012854984 -0.00091285984 -0.00019493596 -389.28313 0 1221900 -389.28313 -389.28313 -2.405708e-05 0.0010217699 -0.00024432839 -0.00084961279 -389.28313 0 1222000 -389.28313 -389.28313 0.00072490894 4.2358057e-07 0.00071376531 0.0014605379 -389.28313 0 1222100 -389.28313 -389.28313 -2.4807911e-09 3.0524962e-07 9.1002267e-08 -4.0369426e-07 -389.28313 0 1222105 -389.28313 -389.28313 2.310807e-08 2.9643845e-08 1.1362297e-08 2.8318069e-08 -389.28313 0 Loop time of 0.799758 on 1 procs for 804 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281288614 -389.283130861 -389.283130861 Force two-norm initial, final = 0.410934 1.10615e-10 Force max component initial, final = 0.364988 3.57335e-11 Final line search alpha, max atom move = 1 3.57335e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68379 | 0.68379 | 0.68379 | 0.0 | 85.50 Neigh | 0.028203 | 0.028203 | 0.028203 | 0.0 | 3.53 Comm | 0.022078 | 0.022078 | 0.022078 | 0.0 | 2.76 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.09 Other | | 0.06477 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1222105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222105 -389.22682 -389.22682 181.37443 153.83785 31.719412 358.56604 -389.22682 0 1222200 -389.22922 -389.22922 1.496991 -4.5871603 0.14920288 8.9289303 -389.22922 0 1222300 -389.22922 -389.22922 0.15511298 -0.6828768 1.3468165 -0.19860075 -389.22922 0 1222400 -389.22922 -389.22922 -0.099133686 -1.0353281 0.88590769 -0.14798067 -389.22922 0 1222500 -389.22922 -389.22922 -0.1110395 -0.030770229 -0.03361912 -0.26872915 -389.22922 0 1222600 -389.22922 -389.22922 0.18930247 0.18298231 0.19027402 0.19465106 -389.22922 0 1222700 -389.22922 -389.22922 0.0052550709 0.025641729 -0.010233692 0.00035717578 -389.22922 0 1222800 -389.22922 -389.22922 -0.0049086455 0.0013927194 -0.0094222593 -0.0066963964 -389.22922 0 1222867 -389.22922 -389.22922 0.00016409259 -0.0005503832 0.0012927096 -0.00025004867 -389.22922 0 Loop time of 0.737633 on 1 procs for 762 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226816697 -389.229221282 -389.229221282 Force two-norm initial, final = 0.487824 1.8056e-06 Force max component initial, final = 0.432241 1.5592e-06 Final line search alpha, max atom move = 1 1.5592e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6303 | 0.6303 | 0.6303 | 0.0 | 85.45 Neigh | 0.027587 | 0.027587 | 0.027587 | 0.0 | 3.74 Comm | 0.02064 | 0.02064 | 0.02064 | 0.0 | 2.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.10 Other | | 0.05823 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1222867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222867 -389.17855 -389.17855 198.52123 177.6588 29.687493 388.2174 -389.17855 0 1222900 -389.18092 -389.18092 56.602943 98.769419 76.327746 -5.2883358 -389.18092 0 1223000 -389.18122 -389.18122 2.187813 0.66158796 0.98665249 4.9151984 -389.18122 0 1223100 -389.18123 -389.18123 -0.47037946 -0.41164134 -0.36762083 -0.63187621 -389.18123 0 1223200 -389.18123 -389.18123 -0.10360056 -0.053571372 -0.19682974 -0.060400562 -389.18123 0 1223300 -389.18123 -389.18123 -0.01977665 -0.017966443 -0.021196514 -0.020166993 -389.18123 0 1223400 -389.18123 -389.18123 -3.3316374e-05 -3.4641734e-05 -3.7436497e-05 -2.7870891e-05 -389.18123 0 1223500 -389.18123 -389.18123 -4.8008659e-08 -2.5769158e-06 1.6929055e-06 7.3998431e-07 -389.18123 0 1223600 -389.18123 -389.18123 6.416373e-09 2.283994e-08 1.6768504e-09 -5.2676716e-09 -389.18123 0 1223661 -389.18123 -389.18123 -1.0348667e-08 1.7691862e-09 -1.7973369e-08 -1.4841817e-08 -389.18123 0 Loop time of 0.80967 on 1 procs for 794 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 = -389.178549217 -389.181228617 -389.181228617 Force two-norm initial, final = 0.530192 3.13899e-11 Force max component initial, final = 0.468157 2.16887e-11 Final line search alpha, max atom move = 1 2.16887e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66685 | 0.66685 | 0.66685 | 0.0 | 82.36 Neigh | 0.052906 | 0.052906 | 0.052906 | 0.0 | 6.53 Comm | 0.023974 | 0.023974 | 0.023974 | 0.0 | 2.96 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.10 Other | | 0.06502 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223661 -389.14017 -389.14017 199.80949 185.54608 26.304159 387.57823 -389.14017 0 1223700 -389.1424 -389.1424 -8.1029933 46.257901 -73.026287 2.4594059 -389.1424 0 1223800 -389.14269 -389.14269 -0.91857525 -0.89928078 -0.78324505 -1.0731999 -389.14269 0 1223900 -389.1427 -389.1427 -0.97561429 -1.0804626 -1.2588679 -0.5875123 -389.1427 0 1224000 -389.1427 -389.1427 -0.082237813 -0.11383198 -0.29553536 0.16265391 -389.1427 0 1224100 -389.1427 -389.1427 0.07443127 0.18068564 -0.048637195 0.091245366 -389.1427 0 1224200 -389.1427 -389.1427 0.013151245 -0.011281035 0.041828807 0.0089059626 -389.1427 0 1224300 -389.1427 -389.1427 0.019946538 0.015407616 0.026259026 0.018172972 -389.1427 0 1224365 -389.1427 -389.1427 6.706098e-05 -0.0021814571 -0.0026122941 0.0049949341 -389.1427 0 Loop time of 0.708786 on 1 procs for 704 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 = -389.140171052 -389.142698569 -389.142698569 Force two-norm initial, final = 0.530797 7.75721e-06 Force max component initial, final = 0.467584 6.02536e-06 Final line search alpha, max atom move = 1 6.02536e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59658 | 0.59658 | 0.59658 | 0.0 | 84.17 Neigh | 0.033529 | 0.033529 | 0.033529 | 0.0 | 4.73 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 2.84 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.10 Other | | 0.05771 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 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 : 1224365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224365 -389.11324 -389.11324 183.33039 172.73163 22.561256 354.69828 -389.11324 0 1224400 -389.11482 -389.11482 85.942532 66.647767 132.29777 58.882061 -389.11482 0 1224500 -389.11518 -389.11518 14.798459 12.333067 18.596364 13.465946 -389.11518 0 1224600 -389.11519 -389.11519 -0.4417755 -0.044372681 -0.51084514 -0.77010869 -389.11519 0 1224700 -389.11519 -389.11519 -0.56037003 -0.82391242 -0.25940418 -0.59779348 -389.11519 0 1224800 -389.11519 -389.11519 -0.0056926481 -0.015084444 -0.001372603 -0.00062089729 -389.11519 0 1224900 -389.11519 -389.11519 0.0008526932 0.0020274087 -0.0037923517 0.0043230226 -389.11519 0 1225000 -389.11519 -389.11519 0.0018427726 0.00079318541 -0.00012805218 0.0048631846 -389.11519 0 1225100 -389.11519 -389.11519 0.0057774233 0.0053526016 0.0045714046 0.0074082638 -389.11519 0 1225200 -389.11519 -389.11519 -2.9616653e-08 -7.8811217e-07 5.9728811e-07 1.019741e-07 -389.11519 0 1225300 -389.11519 -389.11519 -5.801178e-08 -7.282726e-08 -5.2058683e-08 -4.9149395e-08 -389.11519 0 1225369 -389.11519 -389.11519 -3.9920661e-09 -8.206319e-09 -1.6247415e-09 -2.1451378e-09 -389.11519 0 Loop time of 1.01746 on 1 procs for 1004 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.113243255 -389.115190153 -389.115190153 Force two-norm initial, final = 0.485166 1.29955e-11 Force max component initial, final = 0.428105 9.90725e-12 Final line search alpha, max atom move = 1 9.90725e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87269 | 0.87269 | 0.87269 | 0.0 | 85.77 Neigh | 0.030636 | 0.030636 | 0.030636 | 0.0 | 3.01 Comm | 0.028167 | 0.028167 | 0.028167 | 0.0 | 2.77 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.19 Other | | 0.08385 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 72 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 : 1225369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225369 -389.09736 -389.09736 149.2351 137.03909 18.896703 291.76952 -389.09736 0 1225400 -389.09832 -389.09832 3.4904182 16.151435 3.2644606 -8.9446411 -389.09832 0 1225500 -389.0985 -389.0985 0.28361389 1.7198779 -0.40617806 -0.46285816 -389.0985 0 1225600 -389.0985 -389.0985 0.082344974 -0.46055926 0.91278497 -0.20519079 -389.0985 0 1225700 -389.0985 -389.0985 0.023629408 -0.031485326 0.093750495 0.0086230558 -389.0985 0 1225800 -389.0985 -389.0985 -0.21908071 -0.22520862 -0.25679659 -0.17523691 -389.0985 0 1225900 -389.0985 -389.0985 -0.0073187125 -0.0079433055 -0.0072860302 -0.0067268017 -389.0985 0 1226000 -389.0985 -389.0985 -0.00041956895 -0.00034961635 -0.00042829905 -0.00048079146 -389.0985 0 1226100 -389.0985 -389.0985 -9.4194018e-08 -1.0546773e-06 2.3169769e-06 -1.5448817e-06 -389.0985 0 1226200 -389.0985 -389.0985 2.8130451e-09 -1.4847938e-09 1.0084801e-08 -1.6087234e-10 -389.0985 0 1226271 -389.0985 -389.0985 -1.9132419e-09 -1.0720368e-09 3.8586044e-09 -8.5262935e-09 -389.0985 0 Loop time of 0.904446 on 1 procs for 902 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097364341 -389.098502277 -389.098502277 Force two-norm initial, final = 0.394759 1.70309e-11 Force max component initial, final = 0.352297 1.02943e-11 Final line search alpha, max atom move = 1 1.02943e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77765 | 0.77765 | 0.77765 | 0.0 | 85.98 Neigh | 0.02755 | 0.02755 | 0.02755 | 0.0 | 3.05 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 2.72 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.07353 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1226271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226271 -389.09109 -389.09109 102.97075 83.168149 15.934742 209.80937 -389.09109 0 1226300 -389.09143 -389.09143 6.6175389 6.633045 6.7419613 6.4776105 -389.09143 0 1226400 -389.09152 -389.09152 -2.1731539 -2.0310718 -0.52366473 -3.9647252 -389.09152 0 1226500 -389.09152 -389.09152 -2.5280639 -4.9973988 -1.5597033 -1.0270895 -389.09152 0 1226600 -389.09152 -389.09152 -1.5975479 -1.5400187 -3.0460608 -0.2065641 -389.09152 0 1226700 -389.09153 -389.09153 0.19934554 0.25425658 0.11185992 0.23192011 -389.09153 0 1226800 -389.09153 -389.09153 0.010118965 0.0094747193 0.011228018 0.0096541585 -389.09153 0 1226900 -389.09153 -389.09153 0.00038415963 0.0010806214 0.00034552397 -0.00027366646 -389.09153 0 1227000 -389.09153 -389.09153 3.6955425e-09 -8.9996748e-07 -6.209146e-07 1.5319687e-06 -389.09153 0 1227100 -389.09153 -389.09153 -2.6228898e-09 2.8690436e-09 -4.5577424e-09 -6.1799706e-09 -389.09153 0 1227154 -389.09153 -389.09153 -8.299327e-10 -6.1670573e-10 -5.1167306e-10 -1.3614193e-09 -389.09153 0 Loop time of 0.860964 on 1 procs for 883 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091091762 -389.091527918 -389.091527918 Force two-norm initial, final = 0.275168 5.1861e-12 Force max component initial, final = 0.253418 1.64428e-12 Final line search alpha, max atom move = 1 1.64428e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73722 | 0.73722 | 0.73722 | 0.0 | 85.63 Neigh | 0.027567 | 0.027567 | 0.027567 | 0.0 | 3.20 Comm | 0.024213 | 0.024213 | 0.024213 | 0.0 | 2.81 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.09 Other | | 0.07099 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1227154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227154 -389.0931 -389.0931 50.084519 18.465718 13.733581 118.05426 -389.0931 0 1227200 -389.09317 -389.09317 -1.979087 -3.196852 8.4607968 -11.201206 -389.09317 0 1227300 -389.09318 -389.09318 0.33686963 0.98293624 -0.11089585 0.13856851 -389.09318 0 1227400 -389.09318 -389.09318 -0.030774967 0.11249916 -0.026638877 -0.17818518 -389.09318 0 1227500 -389.09318 -389.09318 -0.0025050057 -0.022855971 0.066652504 -0.05131155 -389.09318 0 1227600 -389.09318 -389.09318 0.0095142641 0.0099150044 0.010012461 0.0086153274 -389.09318 0 1227700 -389.09318 -389.09318 5.8394907e-06 1.0976932e-06 8.003247e-06 8.4175317e-06 -389.09318 0 1227800 -389.09318 -389.09318 8.688708e-07 5.0844684e-07 1.3466951e-06 7.5147042e-07 -389.09318 0 1227881 -389.09318 -389.09318 -2.6155556e-08 -2.451046e-08 -2.6134839e-08 -2.782137e-08 -389.09318 0 Loop time of 0.714154 on 1 procs for 727 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093102713 -389.093179476 -389.093179476 Force two-norm initial, final = 0.146162 5.80536e-11 Force max component initial, final = 0.142622 3.36093e-11 Final line search alpha, max atom move = 1 3.36093e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61485 | 0.61485 | 0.61485 | 0.0 | 86.10 Neigh | 0.018433 | 0.018433 | 0.018433 | 0.0 | 2.58 Comm | 0.020256 | 0.020256 | 0.020256 | 0.0 | 2.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.05979 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1227881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227881 -389.10275 -389.10275 -2.5461911 -45.747103 13.782041 24.326489 -389.10275 0 1227900 -389.10289 -389.10289 1.9715458 1.5455446 0.0633715 4.3057214 -389.10289 0 1228000 -389.10289 -389.10289 -0.018635734 -0.0071975466 -0.012612109 -0.036097546 -389.10289 0 1228100 -389.10289 -389.10289 -0.0058367242 0.0007333975 -0.0071345013 -0.011109069 -389.10289 0 1228200 -389.10289 -389.10289 -6.4644599e-07 -8.0987391e-07 -1.3307318e-06 2.0126779e-07 -389.10289 0 1228300 -389.10289 -389.10289 -3.2290013e-08 -6.0488648e-07 7.664761e-07 -2.5845966e-07 -389.10289 0 1228330 -389.10289 -389.10289 -1.4894545e-07 -2.1059682e-07 -1.4409556e-07 -9.214397e-08 -389.10289 0 Loop time of 0.448774 on 1 procs for 449 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102754645 -389.102889171 -389.102889171 Force two-norm initial, final = 0.0755091 3.29067e-10 Force max component initial, final = 0.0552721 2.54458e-10 Final line search alpha, max atom move = 1 2.54458e-10 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39227 | 0.39227 | 0.39227 | 0.0 | 87.41 Neigh | 0.0055063 | 0.0055063 | 0.0055063 | 0.0 | 1.23 Comm | 0.012132 | 0.012132 | 0.012132 | 0.0 | 2.70 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.04 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.10 Other | | 0.03824 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 10 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 : 1228330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228330 -389.12008 -389.12008 -51.296918 -102.92688 14.817196 -65.781068 -389.12008 0 1228400 -389.1206 -389.1206 -2.0545313 -6.0067715 2.3651438 -2.5219662 -389.1206 0 1228500 -389.12061 -389.12061 0.16096921 0.11238283 0.15985129 0.21067349 -389.12061 0 1228600 -389.12061 -389.12061 -0.050764568 -0.059346939 -0.082040913 -0.010905851 -389.12061 0 1228700 -389.12061 -389.12061 -0.10017722 -0.094043291 -0.10665417 -0.099834195 -389.12061 0 1228800 -389.12061 -389.12061 -2.8158458e-05 -2.4832283e-05 -3.2033561e-05 -2.760953e-05 -389.12061 0 1228900 -389.12061 -389.12061 -9.7275126e-08 -1.1293572e-07 -8.5360863e-08 -9.3528792e-08 -389.12061 0 1228999 -389.12061 -389.12061 4.3858334e-09 4.6676157e-09 4.918868e-09 3.5710164e-09 -389.12061 0 Loop time of 0.673135 on 1 procs for 669 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 = -389.120076481 -389.120609895 -389.120609895 Force two-norm initial, final = 0.162545 9.6568e-12 Force max component initial, final = 0.124353 5.94129e-12 Final line search alpha, max atom move = 1 5.94129e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58222 | 0.58222 | 0.58222 | 0.0 | 86.49 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 2.07 Comm | 0.018982 | 0.018982 | 0.018982 | 0.0 | 2.82 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.05723 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1228999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228999 -389.14533 -389.14533 -93.512586 -148.29672 15.221112 -147.46215 -389.14533 0 1229000 -389.14535 -389.14535 50.195124 17.466135 116.15713 16.962107 -389.14535 0 1229100 -389.14642 -389.14642 11.107228 17.000612 4.6012547 11.719817 -389.14642 0 1229200 -389.14643 -389.14643 0.16864246 0.18916463 0.38715897 -0.070396205 -389.14643 0 1229300 -389.14643 -389.14643 0.62843116 0.77686085 0.63360146 0.47483116 -389.14643 0 1229400 -389.14643 -389.14643 0.056148197 0.058809886 0.022697817 0.086936888 -389.14643 0 1229500 -389.14643 -389.14643 -0.088662746 -0.11190104 -0.098605556 -0.055481641 -389.14643 0 1229514 -389.14643 -389.14643 0.0099459787 -0.0057059839 0.032233892 0.003310028 -389.14643 0 Loop time of 0.509047 on 1 procs for 515 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145325225 -389.14642776 -389.14642776 Force two-norm initial, final = 0.268391 4.01492e-05 Force max component initial, final = 0.17914 3.89228e-05 Final line search alpha, max atom move = 1 3.89228e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43942 | 0.43942 | 0.43942 | 0.0 | 86.32 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 2.23 Comm | 0.014092 | 0.014092 | 0.014092 | 0.0 | 2.77 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04359 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1229514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229514 -389.17834 -389.17834 -125.60103 -176.61063 14.122966 -214.31543 -389.17834 0 1229600 -389.17993 -389.17993 -4.8893242 0.3226099 -17.256028 2.2654452 -389.17993 0 1229700 -389.17997 -389.17997 0.18615796 -0.50154553 0.89696883 0.16305058 -389.17997 0 1229800 -389.17997 -389.17997 0.013035259 0.039480271 -0.023628035 0.023253542 -389.17997 0 1229900 -389.17997 -389.17997 -0.0014084224 0.014539154 -0.00036063591 -0.018403786 -389.17997 0 1230000 -389.17997 -389.17997 -0.0040001377 -0.0041436224 -0.004311778 -0.0035450127 -389.17997 0 1230100 -389.17997 -389.17997 -5.4048192e-06 -2.1941145e-05 -2.3831102e-05 2.9557789e-05 -389.17997 0 1230200 -389.17997 -389.17997 1.3121161e-05 1.222804e-05 4.7045772e-06 2.2430865e-05 -389.17997 0 1230298 -389.17997 -389.17997 7.5399962e-10 -3.1039399e-10 3.1140478e-09 -5.4165498e-10 -389.17997 0 Loop time of 0.819613 on 1 procs for 784 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178343102 -389.179967604 -389.179967604 Force two-norm initial, final = 0.351957 3.83254e-11 Force max component initial, final = 0.258829 9.58189e-12 Final line search alpha, max atom move = 1 9.58189e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69369 | 0.69369 | 0.69369 | 0.0 | 84.64 Neigh | 0.032053 | 0.032053 | 0.032053 | 0.0 | 3.91 Comm | 0.023564 | 0.023564 | 0.023564 | 0.0 | 2.88 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.10 Other | | 0.06936 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 66 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 : 1230298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230298 -389.21793 -389.21793 -144.54005 -184.38191 11.415623 -260.65386 -389.21793 0 1230300 -389.21801 -389.21801 -26.659374 -17.909425 -77.079837 15.01114 -389.21801 0 1230400 -389.21983 -389.21983 -2.1098591 -4.5166653 -10.193685 8.3807726 -389.21983 0 1230500 -389.21984 -389.21984 -0.8788625 -0.83197502 -1.495347 -0.30926553 -389.21984 0 1230600 -389.21984 -389.21984 -0.14827128 -0.17541412 -0.20901473 -0.060384982 -389.21984 0 1230700 -389.21984 -389.21984 -0.21695125 -0.25187239 -0.31156378 -0.087417575 -389.21984 0 1230800 -389.21984 -389.21984 0.041520715 0.048658441 0.066765512 0.0091381904 -389.21984 0 1230900 -389.21984 -389.21984 0.0025652195 0.026120415 -0.037007698 0.018582941 -389.21984 0 1231000 -389.21984 -389.21984 0.00070415483 0.00076947051 0.00079705143 0.00054594256 -389.21984 0 1231100 -389.21984 -389.21984 2.1448855e-07 -9.723954e-07 -1.3653955e-06 2.9812565e-06 -389.21984 0 1231200 -389.21984 -389.21984 -3.1412573e-09 -4.6202512e-09 -3.9974919e-09 -8.0602883e-10 -389.21984 0 1231209 -389.21984 -389.21984 5.0424067e-09 4.8678228e-09 1.2352012e-08 -2.0926149e-09 -389.21984 0 Loop time of 0.906205 on 1 procs for 911 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217925961 -389.219836426 -389.219836426 Force two-norm initial, final = 0.402128 1.71819e-11 Force max component initial, final = 0.3147 1.49057e-11 Final line search alpha, max atom move = 1 1.49057e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78448 | 0.78448 | 0.78448 | 0.0 | 86.57 Neigh | 0.019095 | 0.019095 | 0.019095 | 0.0 | 2.11 Comm | 0.024949 | 0.024949 | 0.024949 | 0.0 | 2.75 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.10 Other | | 0.0766 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 43 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 : 1231209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231209 -389.26143 -389.26143 -149.52639 -172.70175 8.112476 -283.98989 -389.26143 0 1231300 -389.2633 -389.2633 -3.6001369 -1.9096608 -4.8051753 -4.0855745 -389.2633 0 1231400 -389.26331 -389.26331 -0.42655338 -0.25009328 -0.77170173 -0.25786514 -389.26331 0 1231500 -389.26331 -389.26331 -0.48521724 -0.46066306 -1.1910202 0.19603151 -389.26331 0 1231600 -389.26331 -389.26331 -0.0078210082 -0.0058161064 -0.0074016247 -0.010245293 -389.26331 0 1231700 -389.26331 -389.26331 0.001281506 0.0011205012 0.0014349997 0.0012890171 -389.26331 0 1231800 -389.26331 -389.26331 -6.6118836e-07 -1.1624051e-06 -2.5855652e-05 2.5034492e-05 -389.26331 0 1231839 -389.26331 -389.26331 -1.1816306e-06 -9.7134918e-07 -1.1944577e-06 -1.3790848e-06 -389.26331 0 Loop time of 0.64243 on 1 procs for 630 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.261429966 -389.263308467 -389.263308467 Force two-norm initial, final = 0.416811 2.75193e-09 Force max component initial, final = 0.342767 1.66457e-09 Final line search alpha, max atom move = 1 1.66457e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5487 | 0.5487 | 0.5487 | 0.0 | 85.41 Neigh | 0.021884 | 0.021884 | 0.021884 | 0.0 | 3.41 Comm | 0.018325 | 0.018325 | 0.018325 | 0.0 | 2.85 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.09 Other | | 0.05281 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1231839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231839 -389.30482 -389.30482 -140.55432 -145.65733 6.380222 -282.38584 -389.30482 0 1231900 -389.30632 -389.30632 -13.251096 0.97275244 -4.3650656 -36.360974 -389.30632 0 1232000 -389.30638 -389.30638 -1.2949933 -1.2598229 0.19068639 -2.8158435 -389.30638 0 1232100 -389.30638 -389.30638 -2.3367509 -1.4779483 -4.3702944 -1.1620102 -389.30638 0 1232200 -389.30638 -389.30638 1.8473066 1.8692133 1.9486095 1.7240969 -389.30638 0 1232300 -389.30638 -389.30638 -0.35652489 -0.63861617 -0.2034911 -0.2274674 -389.30638 0 1232400 -389.30638 -389.30638 -0.48136168 -0.17524939 -0.49977101 -0.76906465 -389.30638 0 1232500 -389.30638 -389.30638 -0.11225323 -0.26114611 -0.21801432 0.14240074 -389.30638 0 1232600 -389.30638 -389.30638 -0.083267042 -0.044141617 -0.12762314 -0.078036374 -389.30638 0 1232700 -389.30638 -389.30638 -0.00052362265 -0.00010998615 -0.00038510176 -0.0010757801 -389.30638 0 1232800 -389.30638 -389.30638 -1.0656025e-05 6.7027541e-05 -5.475308e-05 -4.4242535e-05 -389.30638 0 1232900 -389.30638 -389.30638 -6.9260655e-07 -6.8462149e-07 -6.7065566e-07 -7.2254251e-07 -389.30638 0 1232973 -389.30638 -389.30638 -3.6464535e-10 5.4727238e-09 -3.7381171e-09 -2.8285428e-09 -389.30638 0 Loop time of 1.11194 on 1 procs for 1134 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304822852 -389.306379323 -389.306379323 Force two-norm initial, final = 0.396811 2.06914e-11 Force max component initial, final = 0.340726 6.60209e-12 Final line search alpha, max atom move = 1 6.60209e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95562 | 0.95562 | 0.95562 | 0.0 | 85.94 Neigh | 0.032503 | 0.032503 | 0.032503 | 0.0 | 2.92 Comm | 0.030813 | 0.030813 | 0.030813 | 0.0 | 2.77 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.10 Other | | 0.09167 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 72 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 : 1232973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232973 -389.34315 -389.34315 -120.29092 -110.6508 7.2955469 -257.51751 -389.34315 0 1233000 -389.34412 -389.34412 4.731816 41.225826 -14.235024 -12.795353 -389.34412 0 1233100 -389.34421 -389.34421 -1.1622309 3.063257 -5.1152767 -1.434673 -389.34421 0 1233200 -389.34422 -389.34422 -1.1273381 -3.1647685 -0.95218792 0.73494213 -389.34422 0 1233300 -389.34422 -389.34422 -0.077224745 0.0076611879 -0.096312625 -0.1430228 -389.34422 0 1233400 -389.34422 -389.34422 -0.0020443063 -0.0028276239 -0.010350027 0.0070447319 -389.34422 0 1233500 -389.34422 -389.34422 -9.3126728e-05 -0.00015310241 -0.00021504094 8.8763164e-05 -389.34422 0 1233600 -389.34422 -389.34422 -4.9340064e-05 -5.1788936e-05 -4.6032118e-05 -5.0199138e-05 -389.34422 0 1233684 -389.34422 -389.34422 -2.677838e-06 -2.4390325e-06 -2.9135522e-06 -2.6809293e-06 -389.34422 0 Loop time of 0.689524 on 1 procs for 711 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 = -389.343150041 -389.344218864 -389.344218864 Force two-norm initial, final = 0.348172 5.73012e-09 Force max component initial, final = 0.310634 3.51329e-09 Final line search alpha, max atom move = 1 3.51329e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59451 | 0.59451 | 0.59451 | 0.0 | 86.22 Neigh | 0.015974 | 0.015974 | 0.015974 | 0.0 | 2.32 Comm | 0.020309 | 0.020309 | 0.020309 | 0.0 | 2.95 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.10 Other | | 0.05792 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1233684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233684 -389.37131 -389.37131 -93.006451 -76.743142 10.876158 -213.15237 -389.37131 0 1233700 -389.37177 -389.37177 -17.375052 -2.9097437 -24.211347 -25.004065 -389.37177 0 1233800 -389.37188 -389.37188 3.8626698 -4.0408911 8.9843306 6.64457 -389.37188 0 1233900 -389.37188 -389.37188 -0.62946555 -0.24601816 0.049151347 -1.6915298 -389.37188 0 1234000 -389.37188 -389.37188 -1.1867882 -1.6115738 -0.64034072 -1.30845 -389.37188 0 1234100 -389.37188 -389.37188 0.031992993 0.033705669 0.02386505 0.03840826 -389.37188 0 1234200 -389.37188 -389.37188 -9.8108826e-05 0.0020877083 -0.0014482353 -0.00093379942 -389.37188 0 1234300 -389.37188 -389.37188 -2.5152042e-06 1.8385515e-05 -2.8077996e-05 2.1468682e-06 -389.37188 0 1234381 -389.37188 -389.37188 -2.5196206e-07 9.9666298e-07 -2.1387164e-06 3.8616727e-07 -389.37188 0 Loop time of 0.709469 on 1 procs for 697 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 = -389.371313146 -389.371882979 -389.371882979 Force two-norm initial, final = 0.279267 2.89502e-09 Force max component initial, final = 0.257059 2.57858e-09 Final line search alpha, max atom move = 1 2.57858e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60503 | 0.60503 | 0.60503 | 0.0 | 85.28 Neigh | 0.022203 | 0.022203 | 0.022203 | 0.0 | 3.13 Comm | 0.020055 | 0.020055 | 0.020055 | 0.0 | 2.83 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.10 Other | | 0.06136 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1234381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234381 -389.38488 -389.38488 -61.321785 -48.563211 17.50431 -152.90645 -389.38488 0 1234400 -389.38502 -389.38502 -2.7305171 -1.2766323 -2.3858013 -4.5291178 -389.38502 0 1234500 -389.38506 -389.38506 4.05593 9.4908731 2.633014 0.043902768 -389.38506 0 1234600 -389.38507 -389.38507 3.4166761 4.601951 1.2731294 4.374948 -389.38507 0 1234700 -389.38507 -389.38507 0.43076141 0.65069827 0.82470215 -0.18311618 -389.38507 0 1234800 -389.38507 -389.38507 -0.0026118681 0.045030863 0.02020888 -0.073075347 -389.38507 0 1234900 -389.38507 -389.38507 -0.0015210669 -0.0032419876 -0.0060603279 0.0047391148 -389.38507 0 1234937 -389.38507 -389.38507 -0.0011695214 -0.0014367159 -0.0010216442 -0.0010502042 -389.38507 0 Loop time of 0.572579 on 1 procs for 556 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384877951 -389.38507081 -389.38507081 Force two-norm initial, final = 0.196303 2.47557e-06 Force max component initial, final = 0.184372 1.73217e-06 Final line search alpha, max atom move = 1 1.73217e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48176 | 0.48176 | 0.48176 | 0.0 | 84.14 Neigh | 0.025832 | 0.025832 | 0.025832 | 0.0 | 4.51 Comm | 0.016444 | 0.016444 | 0.016444 | 0.0 | 2.87 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.04788 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1234937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234937 -389.38081 -389.38081 -25.255675 -25.069272 28.283018 -78.980771 -389.38081 0 1235000 -389.38085 -389.38085 -1.0557926 6.8238215 -6.8578534 -3.1333459 -389.38085 0 1235100 -389.38086 -389.38086 -0.19848643 -0.13045436 -0.28184602 -0.18315892 -389.38086 0 1235200 -389.38086 -389.38086 -0.019130063 -0.015873119 -0.021308322 -0.020208747 -389.38086 0 1235300 -389.38086 -389.38086 -0.00031793577 0.0004616057 -0.0017080872 0.0002926742 -389.38086 0 1235400 -389.38086 -389.38086 1.2538821e-06 2.5073667e-06 6.8862211e-07 5.6565753e-07 -389.38086 0 1235459 -389.38086 -389.38086 -3.2670701e-08 5.0881557e-08 -2.6018483e-08 -1.2287518e-07 -389.38086 0 Loop time of 0.520108 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 = -389.380812638 -389.380856424 -389.380856424 Force two-norm initial, final = 0.107145 1.64174e-10 Force max component initial, final = 0.0952232 1.48153e-10 Final line search alpha, max atom move = 1 1.48153e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45326 | 0.45326 | 0.45326 | 0.0 | 87.15 Neigh | 0.0055068 | 0.0055068 | 0.0055068 | 0.0 | 1.06 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 2.78 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.10 Other | | 0.04624 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1235459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235459 -389.35794 -389.35794 16.632771 -1.4913421 42.029732 9.3599237 -389.35794 0 1235500 -389.35816 -389.35816 -0.74748943 -0.28792005 -0.26209002 -1.6924582 -389.35816 0 1235600 -389.35816 -389.35816 -0.69474943 0.1385251 -1.0583011 -1.1644723 -389.35816 0 1235700 -389.35816 -389.35816 -0.31160972 -0.6910217 -0.017992695 -0.22581478 -389.35816 0 1235800 -389.35816 -389.35816 -0.12829255 -0.018306311 -0.17816159 -0.18840975 -389.35816 0 1235900 -389.35816 -389.35816 0.00064757075 0.0021443582 -0.0023294054 0.0021277595 -389.35816 0 1236000 -389.35816 -389.35816 -5.7580101e-05 3.9775622e-05 -3.2616356e-06 -0.00020925429 -389.35816 0 1236100 -389.35816 -389.35816 -1.0487231e-06 -7.6427593e-06 -1.8699114e-06 6.3665013e-06 -389.35816 0 1236200 -389.35816 -389.35816 7.6773569e-08 7.6893222e-08 8.8200217e-08 6.5227268e-08 -389.35816 0 1236300 -389.35816 -389.35816 3.8753396e-09 4.885242e-09 3.7903997e-09 2.9503771e-09 -389.35816 0 1236329 -389.35816 -389.35816 -7.3193616e-10 -1.0405764e-09 -1.1325589e-09 -2.2673142e-11 -389.35816 0 Loop time of 0.822329 on 1 procs for 870 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357942053 -389.35815627 -389.35815627 Force two-norm initial, final = 0.0743133 3.58161e-12 Force max component initial, final = 0.0506712 1.36538e-12 Final line search alpha, max atom move = 1 1.36538e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72197 | 0.72197 | 0.72197 | 0.0 | 87.80 Neigh | 0.005337 | 0.005337 | 0.005337 | 0.0 | 0.65 Comm | 0.023249 | 0.023249 | 0.023249 | 0.0 | 2.83 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.0708 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 11 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 : 1236329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236329 -389.31722 -389.31722 65.739326 31.431165 56.917124 108.86969 -389.31722 0 1236400 -389.318 -389.318 -0.59765275 1.8923912 -6.649766 2.9644166 -389.318 0 1236500 -389.31801 -389.31801 0.25715536 0.58789318 0.087536417 0.096036473 -389.31801 0 1236568 -389.31801 -389.31801 0.0109998 -0.00964605 0.038449721 0.0041957284 -389.31801 0 Loop time of 0.255119 on 1 procs for 239 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317219763 -389.318008382 -389.318008382 Force two-norm initial, final = 0.177991 5.9172e-05 Force max component initial, final = 0.131259 4.63606e-05 Final line search alpha, max atom move = 1 4.63606e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20539 | 0.20539 | 0.20539 | 0.0 | 80.51 Neigh | 0.020885 | 0.020885 | 0.020885 | 0.0 | 8.19 Comm | 0.0081317 | 0.0081317 | 0.0081317 | 0.0 | 3.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.01 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.09 Other | | 0.02045 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1236568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236568 -389.26209 -389.26209 118.90277 73.567429 70.56217 212.57872 -389.26209 0 1236600 -389.26377 -389.26377 4.0930474 -5.0107928 1.0510533 16.238882 -389.26377 0 1236700 -389.26389 -389.26389 -2.508323 -0.97669794 -4.789313 -1.758958 -389.26389 0 1236800 -389.26389 -389.26389 1.0303308 1.3165373 1.0138245 0.76063051 -389.26389 0 1236900 -389.26389 -389.26389 -0.0052526101 -0.025313797 -0.051514594 0.061070561 -389.26389 0 1236978 -389.26389 -389.26389 -0.0038443872 -0.013782087 -0.0056945094 0.0079434347 -389.26389 0 Loop time of 0.443689 on 1 procs for 410 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 = -389.26208815 -389.26389078 -389.26389078 Force two-norm initial, final = 0.311462 2.81842e-05 Force max component initial, final = 0.256333 1.66243e-05 Final line search alpha, max atom move = 1 1.66243e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35498 | 0.35498 | 0.35498 | 0.0 | 80.01 Neigh | 0.0392 | 0.0392 | 0.0392 | 0.0 | 8.84 Comm | 0.013709 | 0.013709 | 0.013709 | 0.0 | 3.09 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.09 Other | | 0.03532 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19488 ave 19488 max 19488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19488 Ave neighs/atom = 168 Neighbor list builds = 80 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 : 1236978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236978 -389.19839 -389.19839 171.44083 121.53487 80.395062 312.39257 -389.19839 0 1237000 -389.20115 -389.20115 -52.630912 -163.83367 54.029426 -48.088489 -389.20115 0 1237100 -389.20157 -389.20157 25.875456 32.472674 5.6511735 39.502521 -389.20157 0 1237200 -389.20158 -389.20158 0.3452708 0.51641471 0.74374493 -0.22434724 -389.20158 0 1237300 -389.20158 -389.20158 0.4691916 0.083223235 0.69022307 0.63412849 -389.20158 0 1237400 -389.20158 -389.20158 -0.015993638 -0.039399319 -0.024834577 0.016252982 -389.20158 0 1237500 -389.20158 -389.20158 -0.0014961876 -0.001760034 -0.0010591969 -0.001669332 -389.20158 0 1237600 -389.20158 -389.20158 1.5903352e-05 2.4323731e-05 1.363828e-05 9.7480455e-06 -389.20158 0 1237700 -389.20158 -389.20158 -4.2101683e-07 -2.9947084e-07 -4.6439802e-07 -4.9918164e-07 -389.20158 0 1237798 -389.20158 -389.20158 3.9173105e-09 4.1008892e-09 4.233456e-09 3.4175864e-09 -389.20158 0 Loop time of 0.814605 on 1 procs for 820 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198385363 -389.201582188 -389.201582188 Force two-norm initial, final = 0.444791 9.07888e-12 Force max component initial, final = 0.376787 5.10801e-12 Final line search alpha, max atom move = 1 5.10801e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67992 | 0.67992 | 0.67992 | 0.0 | 83.47 Neigh | 0.044386 | 0.044386 | 0.044386 | 0.0 | 5.45 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 2.93 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.06558 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 96 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 : 1237798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237798 -389.13366 -389.13366 219.09342 172.88202 84.717479 399.68076 -389.13366 0 1237800 -389.13382 -389.13382 -13.470214 14.171859 59.023128 -113.60563 -389.13382 0 1237900 -389.13838 -389.13838 0.34136542 3.7118 -1.0726281 -1.6150757 -389.13838 0 1238000 -389.13844 -389.13844 -4.9344059 -5.9716925 -4.3910843 -4.4404408 -389.13844 0 1238100 -389.13844 -389.13844 0.10282111 0.11938773 0.061629516 0.12744607 -389.13844 0 1238200 -389.13844 -389.13844 -0.00017253561 -0.0037009111 -0.016852584 0.020035888 -389.13844 0 1238300 -389.13844 -389.13844 0.0024595013 -0.0026719627 0.005893438 0.0041570286 -389.13844 0 1238400 -389.13844 -389.13844 -2.7148341e-06 -1.0474713e-05 -5.4177098e-06 7.7479199e-06 -389.13844 0 1238500 -389.13844 -389.13844 1.6435032e-08 1.5149483e-07 -4.3124907e-08 -5.9064827e-08 -389.13844 0 1238524 -389.13844 -389.13844 -2.4481439e-07 1.8635056e-07 -4.9360592e-07 -4.2718782e-07 -389.13844 0 Loop time of 0.736908 on 1 procs for 726 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133656622 -389.138439363 -389.138439363 Force two-norm initial, final = 0.564828 8.24295e-10 Force max component initial, final = 0.482255 5.95921e-10 Final line search alpha, max atom move = 1 5.95921e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62418 | 0.62418 | 0.62418 | 0.0 | 84.70 Neigh | 0.03103 | 0.03103 | 0.03103 | 0.0 | 4.21 Comm | 0.020773 | 0.020773 | 0.020773 | 0.0 | 2.82 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.06008 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 62 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 : 1238524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238524 -389.07584 -389.07584 257.82284 225.29355 82.834749 465.34021 -389.07584 0 1238600 -389.0818 -389.0818 -15.176419 -11.422048 -43.266568 9.1593604 -389.0818 0 1238700 -389.08203 -389.08203 -1.2589468 -0.92690328 -1.7614186 -1.0885186 -389.08203 0 1238800 -389.08203 -389.08203 -1.7106038 -3.0689805 -0.46106816 -1.6017629 -389.08203 0 1238900 -389.08204 -389.08204 0.080366971 0.51735835 -0.35446335 0.07820591 -389.08204 0 1239000 -389.08204 -389.08204 -0.065893722 0.0057284046 -0.19493353 -0.0084760439 -389.08204 0 1239100 -389.08204 -389.08204 -0.0050316171 -0.008835971 -0.002081976 -0.0041769043 -389.08204 0 1239200 -389.08204 -389.08204 -0.0035441092 0.0014961697 -0.0051986813 -0.0069298159 -389.08204 0 1239300 -389.08204 -389.08204 -0.0011126359 -0.0011809082 -0.0010379277 -0.001119072 -389.08204 0 1239329 -389.08204 -389.08204 3.262118e-06 4.0393684e-05 -5.6013677e-05 2.5406346e-05 -389.08204 0 Loop time of 0.820831 on 1 procs for 805 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075842119 -389.082037457 -389.082037457 Force two-norm initial, final = 0.660351 9.02463e-08 Force max component initial, final = 0.561776 6.76734e-08 Final line search alpha, max atom move = 1 6.76734e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6765 | 0.6765 | 0.6765 | 0.0 | 82.42 Neigh | 0.053347 | 0.053347 | 0.053347 | 0.0 | 6.50 Comm | 0.024241 | 0.024241 | 0.024241 | 0.0 | 2.95 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.09 Other | | 0.06582 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239329 -389.10994 -389.10994 -197.05302 -68.750477 -159.74136 -362.66722 -389.10994 0 1239400 -389.11249 -389.11249 -14.84102 13.792566 -38.087732 -20.227892 -389.11249 0 1239500 -389.1126 -389.1126 0.75831597 0.081030767 1.0860179 1.1078992 -389.1126 0 1239600 -389.1126 -389.1126 0.90962097 1.0666413 -0.0078869068 1.6701086 -389.1126 0 1239700 -389.1126 -389.1126 -1.9371132 -0.65589683 -2.4313681 -2.7240748 -389.1126 0 1239800 -389.1126 -389.1126 -0.42777781 -1.0117927 -0.1947368 -0.076803963 -389.1126 0 1239900 -389.1126 -389.1126 -0.35755723 -0.08141154 -0.63340345 -0.35785669 -389.1126 0 1240000 -389.1126 -389.1126 -0.15227025 -0.20669639 -0.031604246 -0.21851013 -389.1126 0 1240100 -389.1126 -389.1126 0.018611408 0.05047879 0.021376694 -0.016021259 -389.1126 0 1240200 -389.1126 -389.1126 -1.0750149e-05 -0.00010906141 -1.7740714e-06 7.8585031e-05 -389.1126 0 1240300 -389.1126 -389.1126 -6.8701977e-07 -6.4902353e-07 -1.5526885e-07 -1.2567669e-06 -389.1126 0 1240400 -389.1126 -389.1126 -5.7013714e-09 6.4811337e-08 -2.0150172e-08 -6.1765279e-08 -389.1126 0 1240447 -389.1126 -389.1126 -9.9563873e-10 8.7843189e-10 -9.3148596e-09 5.4495115e-09 -389.1126 0 Loop time of 1.11305 on 1 procs for 1118 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109942048 -389.112599319 -389.112599319 Force two-norm initial, final = 0.497672 1.43501e-11 Force max component initial, final = 0.438113 1.1248e-11 Final line search alpha, max atom move = 1 1.1248e-11 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95146 | 0.95146 | 0.95146 | 0.0 | 85.48 Neigh | 0.036302 | 0.036302 | 0.036302 | 0.0 | 3.26 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 2.82 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.10 Other | | 0.09269 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1240447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240447 -389.05782 -389.05782 258.596 245.03767 62.905004 467.84532 -389.05782 0 1240500 -389.06331 -389.06331 15.141278 17.037855 13.44326 14.942719 -389.06331 0 1240600 -389.06371 -389.06371 2.1224165 3.0216621 0.74695938 2.5986281 -389.06371 0 1240700 -389.06371 -389.06371 0.89028434 1.0342881 1.6230065 0.013558357 -389.06371 0 1240800 -389.06371 -389.06371 2.1938731 1.2990003 2.4516587 2.8309602 -389.06371 0 1240900 -389.06371 -389.06371 -0.17946079 -0.033910113 -0.022220195 -0.48225206 -389.06371 0 1241000 -389.06371 -389.06371 0.00026343962 0.00012572338 0.00030758551 0.00035700997 -389.06371 0 1241100 -389.06371 -389.06371 7.2772457e-05 7.1534726e-05 6.9697439e-05 7.7085206e-05 -389.06371 0 1241178 -389.06371 -389.06371 1.4197704e-07 -2.5228874e-06 2.7639161e-06 1.8490244e-07 -389.06371 0 Loop time of 0.731871 on 1 procs for 731 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057818282 -389.063712853 -389.063712853 Force two-norm initial, final = 0.666524 4.57044e-09 Force max component initial, final = 0.564905 3.34017e-09 Final line search alpha, max atom move = 1 3.34017e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62177 | 0.62177 | 0.62177 | 0.0 | 84.96 Neigh | 0.02887 | 0.02887 | 0.02887 | 0.0 | 3.94 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 2.83 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.09 Other | | 0.0597 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1241178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241178 -389.02267 -389.02267 266.31615 272.85124 52.64027 473.45694 -389.02267 0 1241200 -389.02711 -389.02711 -6.8467716 -19.632177 8.0241443 -8.9322822 -389.02711 0 1241300 -389.02845 -389.02845 -17.302871 -10.092257 -45.763635 3.9472804 -389.02845 0 1241400 -389.02849 -389.02849 -1.6056922 0.21598774 -3.5019625 -1.5311017 -389.02849 0 1241500 -389.02849 -389.02849 -3.3862827 -3.0749735 -6.399439 -0.68443565 -389.02849 0 1241600 -389.0285 -389.0285 -0.097134035 -0.23139087 0.016002639 -0.076013877 -389.0285 0 1241700 -389.0285 -389.0285 -0.021442664 -0.0033994701 -0.049609357 -0.011319164 -389.0285 0 1241800 -389.0285 -389.0285 -0.016740598 -0.032860612 0.004153011 -0.021514193 -389.0285 0 1241900 -389.0285 -389.0285 1.3226182e-05 7.9697247e-05 -3.5603921e-05 -4.4147807e-06 -389.0285 0 1242000 -389.0285 -389.0285 1.8452182e-06 1.9127685e-06 1.8416365e-06 1.7812498e-06 -389.0285 0 1242073 -389.0285 -389.0285 -5.7560837e-08 -5.8685337e-08 -5.2429309e-08 -6.1567865e-08 -389.0285 0 Loop time of 0.896438 on 1 procs for 895 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022671142 -389.028497054 -389.028497054 Force two-norm initial, final = 0.683794 1.23037e-10 Force max component initial, final = 0.572064 7.43863e-11 Final line search alpha, max atom move = 1 7.43863e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75995 | 0.75995 | 0.75995 | 0.0 | 84.77 Neigh | 0.034473 | 0.034473 | 0.034473 | 0.0 | 3.85 Comm | 0.025748 | 0.025748 | 0.025748 | 0.0 | 2.87 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.09 Other | | 0.07524 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 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 : 1242073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242073 -389.00245 -389.00245 250.90203 274.72448 39.592673 438.38892 -389.00245 0 1242100 -389.00635 -389.00635 19.004017 2.2183879 38.820784 15.972877 -389.00635 0 1242200 -389.00716 -389.00716 2.9353395 -0.29428437 5.8760048 3.2242979 -389.00716 0 1242300 -389.00718 -389.00718 2.359839 4.9286476 0.62119561 1.5296739 -389.00718 0 1242400 -389.00718 -389.00718 1.9240772 3.9853973 2.3260494 -0.53921526 -389.00718 0 1242500 -389.00719 -389.00719 0.75150843 0.10514998 0.64951314 1.4998622 -389.00719 0 1242600 -389.00719 -389.00719 0.62702688 0.17330594 0.58581977 1.1219549 -389.00719 0 1242700 -389.00719 -389.00719 0.21038541 0.35548358 0.34010685 -0.064434214 -389.00719 0 1242800 -389.00719 -389.00719 -0.069117268 -0.068889666 -0.1453169 0.0068547572 -389.00719 0 1242900 -389.00719 -389.00719 0.00034937414 9.0871081e-05 -0.0027965984 0.0037538497 -389.00719 0 1242967 -389.00719 -389.00719 -0.00017876698 0.0020202013 -0.00042953764 -0.0021269646 -389.00719 0 Loop time of 0.905587 on 1 procs for 894 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002450468 -389.007191439 -389.007191439 Force two-norm initial, final = 0.643238 3.6193e-06 Force max component initial, final = 0.530068 2.57166e-06 Final line search alpha, max atom move = 1 2.57166e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7455 | 0.7455 | 0.7455 | 0.0 | 82.32 Neigh | 0.06083 | 0.06083 | 0.06083 | 0.0 | 6.72 Comm | 0.02664 | 0.02664 | 0.02664 | 0.0 | 2.94 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.09 Other | | 0.07161 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 134 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242967 -388.99398 -388.99398 212.64033 246.57773 25.736633 365.60661 -388.99398 0 1243000 -388.99646 -388.99646 70.969509 108.43431 106.51788 -2.0436627 -388.99646 0 1243100 -388.99703 -388.99703 -3.3412417 -5.0911515 -3.3184299 -1.6141436 -388.99703 0 1243200 -388.99704 -388.99704 -1.1944903 -2.7726515 -0.74652325 -0.06429624 -388.99704 0 1243300 -388.99704 -388.99704 -2.7675646 -2.8085128 0.029885413 -5.5240663 -388.99704 0 1243400 -388.99705 -388.99705 -0.24384591 -0.58805561 0.67127971 -0.81476184 -388.99705 0 1243500 -388.99705 -388.99705 -0.0033572671 -0.0039954663 -0.0016667073 -0.0044096278 -388.99705 0 1243600 -388.99705 -388.99705 -0.00020253116 -0.00014700444 -0.00028599803 -0.00017459103 -388.99705 0 1243615 -388.99705 -388.99705 2.1708827e-05 2.5047601e-05 2.3543932e-05 1.6534949e-05 -388.99705 0 Loop time of 0.686144 on 1 procs for 648 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993984651 -388.997046251 -388.997046251 Force two-norm initial, final = 0.545601 8.07916e-08 Force max component initial, final = 0.442358 3.03163e-08 Final line search alpha, max atom move = 1 3.03163e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56502 | 0.56502 | 0.56502 | 0.0 | 82.35 Neigh | 0.043098 | 0.043098 | 0.043098 | 0.0 | 6.28 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.95 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.09 Other | | 0.05702 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 94 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 : 1243615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243615 -388.99255 -388.99255 156.97195 191.81606 12.578027 266.52176 -388.99255 0 1243700 -388.99397 -388.99397 -10.995479 -1.6455421 -25.241157 -6.099739 -388.99397 0 1243800 -388.99402 -388.99402 -0.82089963 -1.7250308 -0.63804572 -0.099622337 -388.99402 0 1243900 -388.99403 -388.99403 -0.68203136 -0.7995271 -0.89232838 -0.35423861 -388.99403 0 1244000 -388.99403 -388.99403 -0.42155261 -0.57057009 -0.45967656 -0.23441118 -388.99403 0 1244100 -388.99403 -388.99403 0.0020620717 0.0014550497 0.001844334 0.0028868315 -388.99403 0 1244200 -388.99403 -388.99403 0.00025690736 0.00020985682 0.00033337048 0.00022749477 -388.99403 0 1244300 -388.99403 -388.99403 6.7471585e-06 1.3584962e-05 -1.3830814e-06 8.0395951e-06 -388.99403 0 1244400 -388.99403 -388.99403 -1.107145e-07 -1.5331371e-07 -4.5971625e-08 -1.3285817e-07 -388.99403 0 1244435 -388.99403 -388.99403 1.4266845e-08 2.245849e-08 9.3906652e-09 1.095138e-08 -388.99403 0 Loop time of 0.827678 on 1 procs for 820 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 = -388.992550993 -388.994026246 -388.994026246 Force two-norm initial, final = 0.404558 3.3159e-11 Force max component initial, final = 0.322646 2.71939e-11 Final line search alpha, max atom move = 1 2.71939e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70036 | 0.70036 | 0.70036 | 0.0 | 84.62 Neigh | 0.033303 | 0.033303 | 0.033303 | 0.0 | 4.02 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.88 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.10 Other | | 0.06923 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 72 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 : 1244435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244435 -388.99419 -388.99419 92.972818 120.22276 1.0432942 157.6524 -388.99419 0 1244500 -388.99459 -388.99459 -10.171754 12.616578 -26.978735 -16.153105 -388.99459 0 1244600 -388.99461 -388.99461 -0.0087082904 0.034374731 -0.64523051 0.58473091 -388.99461 0 1244700 -388.99461 -388.99461 -0.10581877 -0.0191449 -0.49824059 0.19992919 -388.99461 0 1244800 -388.99461 -388.99461 0.00032755077 0.00091039787 -0.00011210945 0.00018436388 -388.99461 0 1244900 -388.99461 -388.99461 5.0306134e-07 -2.0497281e-05 2.2375192e-05 -3.6872637e-07 -388.99461 0 1245000 -388.99461 -388.99461 1.5132585e-09 1.6589959e-08 -2.3078524e-09 -9.7423315e-09 -388.99461 0 1245047 -388.99461 -388.99461 7.0174471e-10 -2.4020777e-09 4.4022652e-09 1.0504656e-10 -388.99461 0 Loop time of 0.598819 on 1 procs for 612 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994185931 -388.99461497 -388.99461497 Force two-norm initial, final = 0.242976 1.59896e-11 Force max component initial, final = 0.190923 5.33299e-12 Final line search alpha, max atom move = 1 5.33299e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51099 | 0.51099 | 0.51099 | 0.0 | 85.33 Neigh | 0.020537 | 0.020537 | 0.020537 | 0.0 | 3.43 Comm | 0.016821 | 0.016821 | 0.016821 | 0.0 | 2.81 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.10 Other | | 0.04979 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1245047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245047 -388.99669 -388.99669 24.838971 38.691138 -9.3489078 45.174682 -388.99669 0 1245100 -388.9967 -388.9967 1.3860149 1.5703364 2.0672238 0.52048454 -388.9967 0 1245200 -388.9967 -388.9967 1.2568404 1.1268048 1.4541893 1.1895273 -388.9967 0 1245300 -388.9967 -388.9967 0.83889485 1.2028456 0.49408384 0.81975508 -388.9967 0 1245400 -388.9967 -388.9967 3.1445389 2.3554463 4.0044215 3.0737488 -388.9967 0 1245487 -388.9967 -388.9967 -0.00021102944 0.00036585021 -0.00099823017 -7.0837237e-07 -388.9967 0 Loop time of 0.45298 on 1 procs for 440 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 = -388.996689721 -388.996703334 -388.996703334 Force two-norm initial, final = 0.0730946 4.98892e-06 Force max component initial, final = 0.0547198 1.20925e-06 Final line search alpha, max atom move = 1 1.20925e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39697 | 0.39697 | 0.39697 | 0.0 | 87.63 Neigh | 0.0035648 | 0.0035648 | 0.0035648 | 0.0 | 0.79 Comm | 0.012105 | 0.012105 | 0.012105 | 0.0 | 2.67 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03984 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1245487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245487 -388.99958 -388.99958 -44.328316 -46.272732 -18.834859 -67.877357 -388.99958 0 1245500 -388.99973 -388.99973 16.037984 14.876223 15.349749 17.887981 -388.99973 0 1245600 -388.99979 -388.99979 -4.2072962 -2.2090787 -6.1856932 -4.2271166 -388.99979 0 1245700 -388.99979 -388.99979 -1.3523729 -0.74521878 -2.1955215 -1.1163785 -388.99979 0 1245800 -388.99979 -388.99979 -0.13502658 -0.049075676 -0.2900482 -0.06595586 -388.99979 0 1245900 -388.99979 -388.99979 -0.00010822219 -0.0033929493 0.0063526716 -0.0032843888 -388.99979 0 1246000 -388.99979 -388.99979 -3.3855453e-05 -9.1005201e-05 -2.7969555e-05 1.7408397e-05 -388.99979 0 1246100 -388.99979 -388.99979 -3.3848409e-09 2.272693e-09 -3.8418783e-08 2.5991568e-08 -388.99979 0 1246163 -388.99979 -388.99979 -3.6049726e-10 -2.4662021e-09 2.507338e-09 -1.1226277e-09 -388.99979 0 Loop time of 0.685168 on 1 procs for 676 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99957819 -388.999792969 -388.999792969 Force two-norm initial, final = 0.107583 9.5498e-12 Force max component initial, final = 0.0822229 3.03683e-12 Final line search alpha, max atom move = 1 3.03683e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58576 | 0.58576 | 0.58576 | 0.0 | 85.49 Neigh | 0.022023 | 0.022023 | 0.022023 | 0.0 | 3.21 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.79 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.09 Other | | 0.05748 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1246163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246163 -389.00404 -389.00404 -109.85797 -125.72313 -27.294839 -176.55595 -389.00404 0 1246200 -389.00495 -389.00495 -2.3583654 1.1593445 -9.7859557 1.5515151 -389.00495 0 1246300 -389.00502 -389.00502 -0.9106838 -5.6672219 0.23942427 2.6957462 -389.00502 0 1246400 -389.00503 -389.00503 0.58622169 0.43848269 0.786055 0.53412737 -389.00503 0 1246500 -389.00503 -389.00503 0.053111941 -0.027316609 0.087924777 0.098727655 -389.00503 0 1246600 -389.00503 -389.00503 -0.010996452 -0.015204938 -0.010968327 -0.0068160908 -389.00503 0 1246700 -389.00503 -389.00503 -0.0011772821 -0.00075103033 -0.0013489595 -0.0014318563 -389.00503 0 1246800 -389.00503 -389.00503 -0.00049424139 -0.00024237236 -0.00044462482 -0.00079572698 -389.00503 0 1246900 -389.00503 -389.00503 2.0452401e-07 3.3619704e-07 2.9652114e-07 -1.914616e-08 -389.00503 0 1247000 -389.00503 -389.00503 -4.0344629e-08 -6.2758064e-08 -3.1510021e-08 -2.6765801e-08 -389.00503 0 1247023 -389.00503 -389.00503 5.793287e-09 -1.8165966e-09 1.9339295e-08 -1.4283767e-10 -389.00503 0 Loop time of 0.855064 on 1 procs for 860 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0040385 -389.00502568 -389.00502568 Force two-norm initial, final = 0.273052 2.36885e-11 Force max component initial, final = 0.213845 2.34155e-11 Final line search alpha, max atom move = 1 2.34155e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72638 | 0.72638 | 0.72638 | 0.0 | 84.95 Neigh | 0.033769 | 0.033769 | 0.033769 | 0.0 | 3.95 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 2.89 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.06923 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 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 : 1247023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247023 -389.01278 -389.01278 -169.48852 -193.90114 -35.720039 -278.84439 -389.01278 0 1247100 -389.01497 -389.01497 -6.6289957 -7.8856538 -6.2368809 -5.7644525 -389.01497 0 1247200 -389.01503 -389.01503 4.3847846 5.1067661 5.470499 2.5770886 -389.01503 0 1247300 -389.01504 -389.01504 0.0013531018 -0.47065978 -0.89833162 1.3730507 -389.01504 0 1247400 -389.01504 -389.01504 -1.7886095 -1.8212696 -1.6076345 -1.9369243 -389.01504 0 1247500 -389.01504 -389.01504 0.062926298 0.037229726 0.1338264 0.017722771 -389.01504 0 1247600 -389.01504 -389.01504 -2.318061e-05 7.5457895e-05 -0.00021456112 6.9561393e-05 -389.01504 0 1247644 -389.01504 -389.01504 -4.644082e-05 -3.8309801e-05 -4.9219897e-05 -5.1792763e-05 -389.01504 0 Loop time of 0.662846 on 1 procs for 621 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012782632 -389.01503649 -389.01503649 Force two-norm initial, final = 0.425382 9.86192e-08 Force max component initial, final = 0.337644 6.27132e-08 Final line search alpha, max atom move = 1 6.27132e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55549 | 0.55549 | 0.55549 | 0.0 | 83.80 Neigh | 0.031816 | 0.031816 | 0.031816 | 0.0 | 4.80 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 2.87 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.09 Other | | 0.05581 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 66 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 : 1247644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247644 -389.02955 -389.02955 -221.31729 -246.13688 -45.172279 -372.6427 -389.02955 0 1247700 -389.03324 -389.03324 19.249409 -8.1974427 41.883043 24.062625 -389.03324 0 1247800 -389.03339 -389.03339 -1.9669667 0.66686842 -4.2212629 -2.3465056 -389.03339 0 1247900 -389.0334 -389.0334 -0.74756257 -1.3144738 -0.590139 -0.3380749 -389.0334 0 1248000 -389.0334 -389.0334 0.79680914 0.34749543 -0.86329388 2.9062259 -389.0334 0 1248100 -389.0334 -389.0334 0.01992324 0.012564505 -0.0023725146 0.049577728 -389.0334 0 1248200 -389.0334 -389.0334 -0.00851942 -0.0082893791 -0.0090670929 -0.0082017878 -389.0334 0 1248300 -389.0334 -389.0334 4.4962562e-05 4.513984e-05 4.998195e-05 3.9765895e-05 -389.0334 0 1248400 -389.0334 -389.0334 -4.470084e-06 -5.3498501e-06 -3.6496371e-06 -4.4107648e-06 -389.0334 0 1248500 -389.0334 -389.0334 3.4900422e-10 -5.9997951e-09 -4.9699548e-09 1.2016762e-08 -389.0334 0 1248597 -389.0334 -389.0334 2.9991492e-09 4.997433e-09 9.5264066e-10 3.047374e-09 -389.0334 0 Loop time of 0.961979 on 1 procs for 953 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029554846 -389.033395641 -389.033395641 Force two-norm initial, final = 0.558613 9.66695e-12 Force max component initial, final = 0.45103 6.04639e-12 Final line search alpha, max atom move = 1 6.04639e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82359 | 0.82359 | 0.82359 | 0.0 | 85.61 Neigh | 0.031647 | 0.031647 | 0.031647 | 0.0 | 3.29 Comm | 0.026555 | 0.026555 | 0.026555 | 0.0 | 2.76 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.07916 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 66 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 : 1248597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248597 -389.05817 -389.05817 -261.77876 -276.90424 -55.900693 -452.53136 -389.05817 0 1248600 -389.05846 -389.05846 296.27017 328.8544 117.75171 442.20439 -389.05846 0 1248700 -389.06353 -389.06353 1.7793141 0.42932797 11.254164 -6.3455492 -389.06353 0 1248800 -389.06354 -389.06354 0.030966219 0.089605605 -0.037059797 0.040352849 -389.06354 0 1248900 -389.06354 -389.06354 0.13283011 0.12028926 -0.44577236 0.72397344 -389.06354 0 1249000 -389.06354 -389.06354 0.023164741 0.016885484 0.037557411 0.015051328 -389.06354 0 1249100 -389.06354 -389.06354 -4.8243756e-06 0.00012030861 -5.4666753e-05 -8.0114985e-05 -389.06354 0 1249200 -389.06354 -389.06354 -5.0132942e-08 -4.4593105e-07 -1.2090528e-06 1.504585e-06 -389.06354 0 1249300 -389.06354 -389.06354 -2.9245061e-09 -1.4092931e-07 1.2536359e-07 6.7922019e-09 -389.06354 0 1249400 -389.06354 -389.06354 2.4184911e-08 9.6513049e-09 1.046511e-08 5.2438318e-08 -389.06354 0 1249408 -389.06354 -389.06354 -4.9486697e-09 -3.7316849e-09 -7.3025589e-09 -3.8117654e-09 -389.06354 0 Loop time of 0.820211 on 1 procs for 811 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058166702 -389.063539233 -389.063539233 Force two-norm initial, final = 0.663831 1.2875e-11 Force max component initial, final = 0.54742 8.82637e-12 Final line search alpha, max atom move = 1 8.82637e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69942 | 0.69942 | 0.69942 | 0.0 | 85.27 Neigh | 0.0288 | 0.0288 | 0.0288 | 0.0 | 3.51 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 2.85 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.09 Other | | 0.06765 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1249408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249408 -389.10093 -389.10093 -285.70549 -281.43511 -66.401339 -509.28001 -389.10093 0 1249500 -389.10716 -389.10716 -11.249182 25.466491 -42.766401 -16.447634 -389.10716 0 1249600 -389.10723 -389.10723 4.4405297 3.4066973 3.6512865 6.2636055 -389.10723 0 1249700 -389.10724 -389.10724 0.12149296 0.29488887 0.25804787 -0.18845785 -389.10724 0 1249800 -389.10724 -389.10724 0.13272626 0.28075214 0.014552126 0.10287453 -389.10724 0 1249900 -389.10724 -389.10724 0.024386871 0.15270525 -0.26621906 0.18667442 -389.10724 0 1250000 -389.10724 -389.10724 0.065917616 0.096837548 0.071631628 0.029283673 -389.10724 0 1250100 -389.10724 -389.10724 0.051585676 0.019966587 0.062813195 0.071977245 -389.10724 0 1250114 -389.10724 -389.10724 0.025038973 0.04441799 0.01299028 0.01770865 -389.10724 0 Loop time of 0.757361 on 1 procs for 706 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 = -389.100929401 -389.107235956 -389.107235956 Force two-norm initial, final = 0.728913 6.10599e-05 Force max component initial, final = 0.615666 5.36677e-05 Final line search alpha, max atom move = 1 5.36677e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62102 | 0.62102 | 0.62102 | 0.0 | 82.00 Neigh | 0.052844 | 0.052844 | 0.052844 | 0.0 | 6.98 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 2.94 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.09 Other | | 0.06041 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 110 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 : 1250114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250114 -389.15693 -389.15693 -288.28871 -259.23959 -73.162999 -532.46354 -389.15693 0 1250200 -389.1631 -389.1631 2.2021391 0.85414689 8.9878407 -3.2355702 -389.1631 0 1250300 -389.16318 -389.16318 -4.042874 -4.2141754 -3.5725458 -4.3419007 -389.16318 0 1250400 -389.16319 -389.16319 0.70789661 -0.73828611 0.0089571292 2.8530188 -389.16319 0 1250500 -389.16319 -389.16319 0.0082942036 0.005480648 -0.00018450294 0.019586466 -389.16319 0 1250600 -389.16319 -389.16319 -0.00057103358 -0.00045845315 -0.00054836417 -0.00070628343 -389.16319 0 1250700 -389.16319 -389.16319 -8.7844087e-06 -3.4443153e-06 -2.8162886e-05 5.2539747e-06 -389.16319 0 1250800 -389.16319 -389.16319 -2.4460258e-09 -4.3764752e-09 -2.1165922e-08 1.8204319e-08 -389.16319 0 1250900 -389.16319 -389.16319 2.6120601e-09 7.3527265e-09 -1.9296668e-09 2.4131208e-09 -389.16319 0 1250932 -389.16319 -389.16319 -3.1473852e-09 6.8483331e-09 -3.3265011e-08 1.6974523e-08 -389.16319 0 Loop time of 0.832727 on 1 procs for 818 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15692869 -389.16318885 -389.16318885 Force two-norm initial, final = 0.742899 4.60587e-11 Force max component initial, final = 0.643249 4.01535e-11 Final line search alpha, max atom move = 1 4.01535e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69158 | 0.69158 | 0.69158 | 0.0 | 83.05 Neigh | 0.050348 | 0.050348 | 0.050348 | 0.0 | 6.05 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 2.89 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.09 Other | | 0.0658 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 111 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250932 -389.2215 -389.2215 -271.24088 -218.30436 -74.667373 -520.75091 -389.2215 0 1251000 -389.2266 -389.2266 1.1576743 0.83985123 11.93115 -9.2979788 -389.2266 0 1251100 -389.22685 -389.22685 0.019974545 0.070043151 -0.095363922 0.085244405 -389.22685 0 1251200 -389.22685 -389.22685 -1.0928186 -1.7091661 -0.47957065 -1.089719 -389.22685 0 1251300 -389.22685 -389.22685 0.28036768 0.27133181 0.27985038 0.28992086 -389.22685 0 1251400 -389.22685 -389.22685 0.13987518 0.23293695 0.10719585 0.079492733 -389.22685 0 1251500 -389.22685 -389.22685 0.015450424 0.019549574 -0.010784007 0.037585705 -389.22685 0 1251600 -389.22685 -389.22685 0.023346713 0.03200232 0.016367546 0.021670273 -389.22685 0 1251640 -389.22685 -389.22685 0.030661191 0.091629253 -0.0063177599 0.0066720797 -389.22685 0 Loop time of 0.750155 on 1 procs for 708 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221497511 -389.22684896 -389.22684896 Force two-norm initial, final = 0.708944 0.000111779 Force max component initial, final = 0.628686 0.000110558 Final line search alpha, max atom move = 1 0.000110558 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62407 | 0.62407 | 0.62407 | 0.0 | 83.19 Neigh | 0.041669 | 0.041669 | 0.041669 | 0.0 | 5.55 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 2.87 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.06206 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 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 : 1251640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251640 -389.28748 -389.28748 -239.3635 -169.44155 -70.236265 -478.41268 -389.28748 0 1251700 -389.29123 -389.29123 -9.1523606 -8.7942334 -9.5171671 -9.1456814 -389.29123 0 1251800 -389.29145 -389.29145 -11.13104 -12.479497 -8.0115639 -12.90206 -389.29145 0 1251900 -389.29146 -389.29146 -4.4157023 -5.6119911 -6.1606722 -1.4744436 -389.29146 0 1252000 -389.29147 -389.29147 -0.51655138 1.6736774 -2.471363 -0.75196854 -389.29147 0 1252100 -389.29147 -389.29147 0.040301459 0.17802668 0.46635628 -0.52347859 -389.29147 0 1252200 -389.29147 -389.29147 0.20945412 0.37845698 0.34606969 -0.096164312 -389.29147 0 1252300 -389.29147 -389.29147 -0.13281439 -0.23716663 -0.16551018 0.004233649 -389.29147 0 1252400 -389.29147 -389.29147 0.0024125811 0.0028932449 -0.0088024942 0.013146993 -389.29147 0 1252500 -389.29147 -389.29147 -8.9393273e-06 0.00034441604 -0.00016868453 -0.00020254949 -389.29147 0 1252522 -389.29147 -389.29147 0.0010078381 -0.00035166266 0.0031319599 0.00024321715 -389.29147 0 Loop time of 0.980313 on 1 procs for 882 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287482388 -389.291474925 -389.291474925 Force two-norm initial, final = 0.636947 3.8441e-06 Force max component initial, final = 0.577239 3.77681e-06 Final line search alpha, max atom move = 1 3.77681e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81204 | 0.81204 | 0.81204 | 0.0 | 82.83 Neigh | 0.057471 | 0.057471 | 0.057471 | 0.0 | 5.86 Comm | 0.028662 | 0.028662 | 0.028662 | 0.0 | 2.92 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.09 Other | | 0.08106 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 129 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252522 -389.34714 -389.34714 -197.87041 -121.2242 -59.957606 -412.42942 -389.34714 0 1252600 -389.34966 -389.34966 0.56464322 5.4744321 -4.7651195 0.98461705 -389.34966 0 1252700 -389.34972 -389.34972 -0.077634604 -1.6022994 1.5018016 -0.13240609 -389.34972 0 1252800 -389.34972 -389.34972 0.0059739117 0.0088995651 0.0047721762 0.0042499937 -389.34972 0 1252900 -389.34972 -389.34972 2.3190226e-08 1.4326644e-05 -8.0038039e-06 -6.2532693e-06 -389.34972 0 1253000 -389.34972 -389.34972 -4.3405127e-07 2.9198156e-07 -1.040447e-06 -5.5368837e-07 -389.34972 0 1253017 -389.34972 -389.34972 2.2198004e-07 3.0061917e-07 1.7085774e-07 1.9446322e-07 -389.34972 0 Loop time of 0.523849 on 1 procs for 495 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34713825 -389.349724064 -389.349724064 Force two-norm initial, final = 0.538067 4.78806e-10 Force max component initial, final = 0.497389 3.62382e-10 Final line search alpha, max atom move = 1 3.62382e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43618 | 0.43618 | 0.43618 | 0.0 | 83.27 Neigh | 0.029363 | 0.029363 | 0.029363 | 0.0 | 5.61 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 2.96 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.09 Other | | 0.04224 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1253017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253017 -389.3937 -389.3937 -152.55033 -81.589992 -45.277706 -330.78328 -389.3937 0 1253100 -389.39506 -389.39506 -34.715465 -46.512127 -25.81928 -31.814988 -389.39506 0 1253200 -389.39511 -389.39511 0.53114039 1.0373265 0.49770918 0.058385536 -389.39511 0 1253300 -389.39511 -389.39511 0.79931311 0.67791931 0.7395028 0.98051721 -389.39511 0 1253400 -389.39511 -389.39511 -0.06775362 0.47870728 0.27778505 -0.95975319 -389.39511 0 1253500 -389.39511 -389.39511 -0.0029675716 -0.0027152656 -0.0012594292 -0.0049280199 -389.39511 0 1253600 -389.39511 -389.39511 0.00021737296 0.00021400792 0.00026975774 0.00016835324 -389.39511 0 1253700 -389.39511 -389.39511 2.7547312e-07 -7.6603912e-06 5.2668329e-06 3.2199777e-06 -389.39511 0 1253800 -389.39511 -389.39511 1.1670651e-08 -2.3627665e-08 7.897557e-08 -2.0335951e-08 -389.39511 0 1253900 -389.39511 -389.39511 1.9628006e-08 1.2754066e-08 2.3653358e-08 2.2476594e-08 -389.39511 0 1253935 -389.39511 -389.39511 -4.7713084e-09 -5.6488774e-09 -5.5238752e-09 -3.1411725e-09 -389.39511 0 Loop time of 1.00363 on 1 procs for 918 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393702937 -389.395107969 -389.395107969 Force two-norm initial, final = 0.423932 1.15761e-11 Force max component initial, final = 0.398777 6.80758e-12 Final line search alpha, max atom move = 1 6.80758e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84682 | 0.84682 | 0.84682 | 0.0 | 84.38 Neigh | 0.044973 | 0.044973 | 0.044973 | 0.0 | 4.48 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.85 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.09 Other | | 0.08214 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 93 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 : 1253935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253935 -389.42236 -389.42236 -106.70639 -53.829111 -28.297449 -237.99261 -389.42236 0 1254000 -389.42291 -389.42291 -26.423412 -22.357909 -19.408062 -37.504267 -389.42291 0 1254100 -389.42293 -389.42293 -3.525493 -2.7695916 -3.0464156 -4.7604719 -389.42293 0 1254200 -389.42293 -389.42293 -0.058971136 -0.01459698 -0.10649279 -0.055823638 -389.42293 0 1254300 -389.42293 -389.42293 0.06579987 0.066462435 0.065171282 0.065765893 -389.42293 0 1254400 -389.42293 -389.42293 0.00070306843 0.00022303431 0.00064726019 0.0012389108 -389.42293 0 1254415 -389.42293 -389.42293 -0.00010313155 -0.00030503345 -0.00071889395 0.00071453276 -389.42293 0 Loop time of 0.492554 on 1 procs for 480 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422364582 -389.422933942 -389.422933942 Force two-norm initial, final = 0.30059 1.96365e-06 Force max component initial, final = 0.286836 8.66238e-07 Final line search alpha, max atom move = 1 8.66238e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41339 | 0.41339 | 0.41339 | 0.0 | 83.93 Neigh | 0.02473 | 0.02473 | 0.02473 | 0.0 | 5.02 Comm | 0.014213 | 0.014213 | 0.014213 | 0.0 | 2.89 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.09 Other | | 0.03968 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1254415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254415 -389.43051 -389.43051 -58.983752 -30.557329 -11.273027 -135.1209 -389.43051 0 1254500 -389.43062 -389.43062 -3.3424125 -2.949151 -8.3558474 1.2777608 -389.43062 0 1254600 -389.43062 -389.43062 -0.93116447 -2.3396167 -0.51315079 0.059274106 -389.43062 0 1254700 -389.43062 -389.43062 -0.92411004 -1.6238538 -0.070725766 -1.0777506 -389.43062 0 1254800 -389.43063 -389.43063 -0.51660629 -0.52260224 -0.5234164 -0.50380024 -389.43063 0 1254900 -389.43063 -389.43063 -0.0029474653 -0.018579512 -0.019314176 0.029051291 -389.43063 0 1254970 -389.43063 -389.43063 -0.0032769586 -0.0010889118 -0.0083323217 -0.00040964241 -389.43063 0 Loop time of 0.549887 on 1 procs for 555 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 = -389.430509593 -389.430625978 -389.430625978 Force two-norm initial, final = 0.168327 1.70714e-05 Force max component initial, final = 0.162823 1.00392e-05 Final line search alpha, max atom move = 1 1.00392e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47603 | 0.47603 | 0.47603 | 0.0 | 86.57 Neigh | 0.012669 | 0.012669 | 0.012669 | 0.0 | 2.30 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 2.73 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.09 Other | | 0.04553 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1254970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254970 -389.41781 -389.41781 -9.8463106 -5.1099467 4.1081923 -28.537177 -389.41781 0 1255000 -389.41787 -389.41787 -0.57347909 -0.33136203 -0.91565217 -0.47342308 -389.41787 0 1255100 -389.41787 -389.41787 -0.37537519 -0.39883486 -0.32134765 -0.40594305 -389.41787 0 1255200 -389.41787 -389.41787 -0.43844407 -0.44470157 -0.64787861 -0.22275202 -389.41787 0 1255300 -389.41787 -389.41787 -0.33652457 -0.42437096 -0.1659546 -0.41924817 -389.41787 0 1255400 -389.41787 -389.41787 -0.095712681 -0.11827187 -0.067796703 -0.10106946 -389.41787 0 1255500 -389.41787 -389.41787 -7.8304514e-05 2.0140991e-05 -0.00010539716 -0.00014965738 -389.41787 0 1255600 -389.41787 -389.41787 -7.9805434e-07 2.0744856e-05 -9.6883449e-06 -1.3450675e-05 -389.41787 0 1255700 -389.41787 -389.41787 -2.1426725e-09 -6.299386e-09 5.8098525e-10 -7.0961688e-10 -389.41787 0 1255716 -389.41787 -389.41787 -3.9690917e-08 -1.0185095e-08 -3.0689389e-08 -7.8198266e-08 -389.41787 0 Loop time of 0.754159 on 1 procs for 746 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417810691 -389.417867368 -389.417867368 Force two-norm initial, final = 0.0461483 1.0551e-10 Force max component initial, final = 0.0343845 9.42232e-11 Final line search alpha, max atom move = 1 9.42232e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6655 | 0.6655 | 0.6655 | 0.0 | 88.24 Neigh | 0.0035107 | 0.0035107 | 0.0035107 | 0.0 | 0.47 Comm | 0.020016 | 0.020016 | 0.020016 | 0.0 | 2.65 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.11 Other | | 0.06415 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1255716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255716 -389.38636 -389.38636 38.123733 22.740537 16.493287 75.137374 -389.38636 0 1255800 -389.3867 -389.3867 1.9517787 2.270182 0.087665287 3.4974888 -389.3867 0 1255900 -389.38671 -389.38671 1.6262209 4.8822425 0.60024083 -0.60382052 -389.38671 0 1256000 -389.38671 -389.38671 0.78404894 1.3303989 0.41068503 0.61106287 -389.38671 0 1256100 -389.38671 -389.38671 -0.25250006 -0.48842355 -0.88714804 0.61807142 -389.38671 0 1256200 -389.38671 -389.38671 -0.0087519372 -0.0076521213 -0.010199366 -0.0084043238 -389.38671 0 1256300 -389.38671 -389.38671 -0.00046451657 -0.00040397677 -0.00056821578 -0.00042135714 -389.38671 0 1256400 -389.38671 -389.38671 -6.1799536e-05 -4.5915267e-05 -9.1393839e-05 -4.8089502e-05 -389.38671 0 1256500 -389.38671 -389.38671 2.809012e-08 1.100045e-07 -3.8375791e-08 1.2641653e-08 -389.38671 0 1256532 -389.38671 -389.38671 -2.1477916e-09 -4.6078541e-09 -1.15702e-08 9.7346791e-09 -389.38671 0 Loop time of 0.820358 on 1 procs for 816 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38635789 -389.386707355 -389.386707355 Force two-norm initial, final = 0.115448 2.18568e-11 Force max component initial, final = 0.0905325 1.39419e-11 Final line search alpha, max atom move = 1 1.39419e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71609 | 0.71609 | 0.71609 | 0.0 | 87.29 Neigh | 0.01223 | 0.01223 | 0.01223 | 0.0 | 1.49 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.70 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.10 Other | | 0.06892 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1256532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256532 -389.3403 -389.3403 85.824183 58.270011 25.977312 173.22523 -389.3403 0 1256600 -389.34121 -389.34121 1.3178246 18.089843 -14.273063 0.13669339 -389.34121 0 1256700 -389.34122 -389.34122 -0.42414777 -1.2083322 -0.26662022 0.20250915 -389.34122 0 1256800 -389.34122 -389.34122 -1.7545292 -0.73600538 -1.7576156 -2.7699667 -389.34122 0 1256900 -389.34122 -389.34122 -0.11208224 0.22454807 -0.093277194 -0.4675176 -389.34122 0 1257000 -389.34122 -389.34122 0.0051654121 0.0026967206 0.011610789 0.0011887265 -389.34122 0 1257100 -389.34122 -389.34122 -4.1969609e-07 -3.5289044e-05 -1.846161e-05 5.2491567e-05 -389.34122 0 1257200 -389.34122 -389.34122 -6.045583e-06 -5.4206589e-06 -6.1839594e-06 -6.5321308e-06 -389.34122 0 1257300 -389.34122 -389.34122 -3.2093021e-07 -3.3449951e-07 -3.5608544e-07 -2.7220568e-07 -389.34122 0 1257327 -389.34122 -389.34122 -1.0897055e-07 -1.3807782e-07 -7.9252062e-08 -1.0958178e-07 -389.34122 0 Loop time of 0.789692 on 1 procs for 795 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340302632 -389.341224813 -389.341224813 Force two-norm initial, final = 0.241001 2.33409e-10 Force max component initial, final = 0.208734 1.66413e-10 Final line search alpha, max atom move = 1 1.66413e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67676 | 0.67676 | 0.67676 | 0.0 | 85.70 Neigh | 0.025086 | 0.025086 | 0.025086 | 0.0 | 3.18 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 2.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.09 Other | | 0.06481 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 56 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 : 1257327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257327 -389.28524 -389.28524 131.40236 99.929134 32.374078 261.90388 -389.28524 0 1257400 -389.28688 -389.28688 7.0949965 6.7430864 3.6556298 10.886273 -389.28688 0 1257500 -389.28689 -389.28689 1.6572574 1.1785004 2.9553739 0.83789789 -389.28689 0 1257600 -389.2869 -389.2869 2.089593 4.3728989 0.90919996 0.98668022 -389.2869 0 1257700 -389.28691 -389.28691 1.7483876 0.95300167 2.7357337 1.5564275 -389.28691 0 1257800 -389.28691 -389.28691 0.84974269 0.31334858 0.9937013 1.2421782 -389.28691 0 1257900 -389.28691 -389.28691 1.0096583 1.0475612 1.5799168 0.40149687 -389.28691 0 1258000 -389.28691 -389.28691 0.57615071 0.89060741 0.77846246 0.059382259 -389.28691 0 1258100 -389.28691 -389.28691 0.0076507306 0.0044179983 0.0048235905 0.013710603 -389.28691 0 1258193 -389.28691 -389.28691 -0.0074452533 -0.0079328788 -0.0079011047 -0.0065017765 -389.28691 0 Loop time of 0.862934 on 1 procs for 866 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 = -389.285235089 -389.28691041 -389.28691041 Force two-norm initial, final = 0.359321 1.56163e-05 Force max component initial, final = 0.315644 9.56307e-06 Final line search alpha, max atom move = 1 9.56307e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73307 | 0.73307 | 0.73307 | 0.0 | 84.95 Neigh | 0.035115 | 0.035115 | 0.035115 | 0.0 | 4.07 Comm | 0.024287 | 0.024287 | 0.024287 | 0.0 | 2.81 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.06949 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 80 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 : 1258193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258193 -389.22751 -389.22751 170.41733 141.69553 35.052237 334.50423 -389.22751 0 1258200 -389.22895 -389.22895 -12.587138 -16.797328 22.101379 -43.065464 -389.22895 0 1258300 -389.22995 -389.22995 -1.8928267 -2.5190121 -1.5768011 -1.582667 -389.22995 0 1258400 -389.22996 -389.22996 -0.56201367 -1.0742181 -0.36273657 -0.24908634 -389.22996 0 1258500 -389.22996 -389.22996 -0.46188186 0.057052857 -0.81455459 -0.62814385 -389.22996 0 1258600 -389.22996 -389.22996 -0.12089706 -0.39952609 0.080360417 -0.043525522 -389.22996 0 1258700 -389.22996 -389.22996 -0.013882665 -0.032137894 -0.007236345 -0.0022737575 -389.22996 0 1258800 -389.22996 -389.22996 -0.091928361 -0.085860344 -0.11152388 -0.078400855 -389.22996 0 1258900 -389.22996 -389.22996 0.00016889004 -0.0030217229 0.0016625385 0.0018658545 -389.22996 0 1259000 -389.22996 -389.22996 0.0022477889 0.00083451576 0.0017283777 0.0041804731 -389.22996 0 1259100 -389.22996 -389.22996 -1.3306592e-07 -1.6899604e-06 3.8482547e-07 9.0593723e-07 -389.22996 0 1259200 -389.22996 -389.22996 1.6832611e-07 2.0135985e-07 1.4374331e-07 1.5987517e-07 -389.22996 0 1259246 -389.22996 -389.22996 -8.4182438e-09 -7.5255086e-09 -9.5664102e-09 -8.1628126e-09 -389.22996 0 Loop time of 1.09379 on 1 procs for 1053 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.227506487 -389.229960598 -389.229960598 Force two-norm initial, final = 0.45903 1.99271e-11 Force max component initial, final = 0.403246 1.15382e-11 Final line search alpha, max atom move = 1 1.15382e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94341 | 0.94341 | 0.94341 | 0.0 | 86.25 Neigh | 0.026529 | 0.026529 | 0.026529 | 0.0 | 2.43 Comm | 0.030432 | 0.030432 | 0.030432 | 0.0 | 2.78 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.10 Other | | 0.09209 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 55 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 : 1259246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259246 -389.17331 -389.17331 198.71949 177.51699 34.187867 384.4536 -389.17331 0 1259300 -389.17611 -389.17611 16.726097 1.7202621 32.53439 15.923639 -389.17611 0 1259400 -389.17636 -389.17636 5.9479423 4.8222903 6.8243226 6.197214 -389.17636 0 1259500 -389.17636 -389.17636 -0.20391091 -0.45331312 -0.4825069 0.32408729 -389.17636 0 1259600 -389.17636 -389.17636 -0.17528121 0.24516485 -0.84761947 0.076610997 -389.17636 0 1259700 -389.17636 -389.17636 0.029625638 0.10848767 0.01666373 -0.03627449 -389.17636 0 1259800 -389.17636 -389.17636 0.00041111651 0.00043179351 0.00043525558 0.00036630044 -389.17636 0 1259900 -389.17636 -389.17636 5.0124934e-06 4.5099508e-06 5.4063896e-06 5.1211398e-06 -389.17636 0 1260000 -389.17636 -389.17636 -1.1144025e-07 -1.1494335e-07 -1.0830941e-07 -1.11068e-07 -389.17636 0 1260041 -389.17636 -389.17636 3.5599853e-10 3.0862303e-09 3.1579885e-09 -5.1762232e-09 -389.17636 0 Loop time of 0.817087 on 1 procs for 795 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173307568 -389.176360958 -389.176360958 Force two-norm initial, final = 0.530075 1.09365e-11 Force max component initial, final = 0.463625 6.24149e-12 Final line search alpha, max atom move = 1 6.24149e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69883 | 0.69883 | 0.69883 | 0.0 | 85.53 Neigh | 0.026646 | 0.026646 | 0.026646 | 0.0 | 3.26 Comm | 0.023134 | 0.023134 | 0.023134 | 0.0 | 2.83 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.10 Other | | 0.06754 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1260041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260041 -389.12764 -389.12764 212.46862 200.95076 30.670219 405.78489 -389.12764 0 1260100 -389.13073 -389.13073 14.225942 39.525572 -13.443438 16.595692 -389.13073 0 1260200 -389.13089 -389.13089 0.23806278 -0.41717839 -0.34468499 1.4760517 -389.13089 0 1260300 -389.13089 -389.13089 -1.1570419 -1.80766 -0.25654026 -1.4069254 -389.13089 0 1260400 -389.13089 -389.13089 0.084053216 0.0043561881 0.034041488 0.21376197 -389.13089 0 1260500 -389.13089 -389.13089 -0.061071382 -0.053302412 -0.066439625 -0.06347211 -389.13089 0 1260600 -389.13089 -389.13089 -0.00013974767 -7.1495401e-05 -0.00029181064 -5.5936966e-05 -389.13089 0 1260700 -389.13089 -389.13089 -4.9451376e-06 -6.3659027e-06 1.1425071e-06 -9.6120171e-06 -389.13089 0 1260800 -389.13089 -389.13089 -5.7552564e-08 -1.5334739e-07 7.5050112e-08 -9.4360415e-08 -389.13089 0 1260817 -389.13089 -389.13089 1.4740411e-07 1.4143655e-07 1.4503136e-07 1.5574443e-07 -389.13089 0 Loop time of 0.794902 on 1 procs for 776 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127636723 -389.130889464 -389.130889464 Force two-norm initial, final = 0.562919 3.56419e-10 Force max component initial, final = 0.489562 1.87879e-10 Final line search alpha, max atom move = 1 1.87879e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67732 | 0.67732 | 0.67732 | 0.0 | 85.21 Neigh | 0.026671 | 0.026671 | 0.026671 | 0.0 | 3.36 Comm | 0.023311 | 0.023311 | 0.023311 | 0.0 | 2.93 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.06667 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 59 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 : 1260817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260817 -389.09341 -389.09341 208.57487 205.72153 25.77663 394.22645 -389.09341 0 1260900 -389.09628 -389.09628 17.256756 13.338499 35.514998 2.9167696 -389.09628 0 1261000 -389.09631 -389.09631 -3.0312621 -1.497211 -3.5454742 -4.051101 -389.09631 0 1261100 -389.09632 -389.09632 -0.92570063 -1.4589447 -0.36548509 -0.95267207 -389.09632 0 1261200 -389.09632 -389.09632 -0.087251952 -0.064816923 -0.072116535 -0.1248224 -389.09632 0 1261300 -389.09632 -389.09632 0.0048207342 0.0050044182 0.0039808509 0.0054769334 -389.09632 0 1261400 -389.09632 -389.09632 -2.8359572e-05 -4.677231e-05 2.1493813e-05 -5.980022e-05 -389.09632 0 1261469 -389.09632 -389.09632 -2.2584911e-05 -1.5486622e-05 -2.7179857e-05 -2.5088253e-05 -389.09632 0 Loop time of 0.653882 on 1 procs for 652 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.093407375 -389.096318429 -389.096318429 Force two-norm initial, final = 0.549803 4.8589e-08 Force max component initial, final = 0.475849 3.2832e-08 Final line search alpha, max atom move = 1 3.2832e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56179 | 0.56179 | 0.56179 | 0.0 | 85.92 Neigh | 0.01931 | 0.01931 | 0.01931 | 0.0 | 2.95 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 2.77 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.09 Other | | 0.05397 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1261469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261469 -389.07109 -389.07109 185.43091 187.03632 20.542748 348.71367 -389.07109 0 1261500 -389.07276 -389.07276 12.183015 43.670443 21.162866 -28.284265 -389.07276 0 1261600 -389.07318 -389.07318 0.85352318 0.77084967 1.1106891 0.67903079 -389.07318 0 1261700 -389.07318 -389.07318 0.18367663 -0.2904973 0.92569792 -0.08417072 -389.07318 0 1261800 -389.07318 -389.07318 -0.43073841 -0.23388551 -0.54035146 -0.51797826 -389.07318 0 1261900 -389.07318 -389.07318 -0.049446681 0.047617146 -0.12366812 -0.072289064 -389.07318 0 1262000 -389.07318 -389.07318 -0.020302293 -0.11670942 0.049837792 0.0059647519 -389.07318 0 1262100 -389.07318 -389.07318 -0.021406941 -0.055409531 -0.0071600235 -0.0016512689 -389.07318 0 1262200 -389.07318 -389.07318 -0.00012666427 -0.0010900548 -0.0015732523 0.0022833143 -389.07318 0 1262300 -389.07318 -389.07318 -4.2724053e-06 -2.7152491e-06 -5.6138199e-06 -4.4881468e-06 -389.07318 0 1262400 -389.07318 -389.07318 1.1118504e-07 6.4675663e-08 1.2305184e-07 1.4582762e-07 -389.07318 0 1262500 -389.07318 -389.07318 1.0693713e-08 1.1797207e-08 1.0507482e-08 9.7764497e-09 -389.07318 0 1262599 -389.07318 -389.07318 -2.4851174e-08 -1.9400075e-09 -3.0268013e-08 -4.2345501e-08 -389.07318 0 Loop time of 1.14344 on 1 procs for 1130 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07108921 -389.073181758 -389.073181758 Force two-norm initial, final = 0.487032 6.44392e-11 Force max component initial, final = 0.42112 5.11343e-11 Final line search alpha, max atom move = 1 5.11343e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97961 | 0.97961 | 0.97961 | 0.0 | 85.67 Neigh | 0.035914 | 0.035914 | 0.035914 | 0.0 | 3.14 Comm | 0.03148 | 0.03148 | 0.03148 | 0.0 | 2.75 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.10 Other | | 0.0951 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1262599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262599 -389.05921 -389.05921 144.51967 144.12792 15.56359 273.8675 -389.05921 0 1262600 -389.05925 -389.05925 -62.934974 -62.952 -144.66349 18.810566 -389.05925 0 1262700 -389.06031 -389.06031 -1.3405992 -1.4398945 -0.75493101 -1.8269721 -389.06031 0 1262800 -389.06032 -389.06032 -0.075757802 -0.51518814 0.18095798 0.10695676 -389.06032 0 1262900 -389.06032 -389.06032 -0.048570929 -0.093818202 -0.0054278409 -0.046466746 -389.06032 0 1263000 -389.06032 -389.06032 -0.018290605 -0.019162884 -0.016687976 -0.019020955 -389.06032 0 1263100 -389.06032 -389.06032 0.00070652204 0.00064115835 0.00071852398 0.0007598838 -389.06032 0 1263126 -389.06032 -389.06032 -0.0005863056 -0.00051304774 -0.0011104948 -0.00013537426 -389.06032 0 Loop time of 0.5497 on 1 procs for 527 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 = -389.059214754 -389.060322485 -389.060322485 Force two-norm initial, final = 0.379217 1.49706e-06 Force max component initial, final = 0.330878 1.34235e-06 Final line search alpha, max atom move = 1 1.34235e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45847 | 0.45847 | 0.45847 | 0.0 | 83.40 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 5.54 Comm | 0.016063 | 0.016063 | 0.016063 | 0.0 | 2.92 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.09 Other | | 0.04411 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 69 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 : 1263126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263126 -389.0557 -389.0557 92.512614 83.414182 11.473254 182.65041 -389.0557 0 1263200 -389.05604 -389.05604 -1.519689 -0.47721286 -0.70201222 -3.379842 -389.05604 0 1263300 -389.05605 -389.05605 0.50919682 1.2439253 -0.19946482 0.48313003 -389.05605 0 1263400 -389.05605 -389.05605 1.0686989 1.4856763 0.66682679 1.0535937 -389.05605 0 1263500 -389.05605 -389.05605 0.34368575 -0.99661454 0.73303974 1.2946321 -389.05605 0 1263600 -389.05605 -389.05605 -0.0069449598 -0.011292756 0.017945291 -0.027487414 -389.05605 0 1263603 -389.05605 -389.05605 0.034182699 0.041072914 0.032487238 0.028987946 -389.05605 0 Loop time of 0.497522 on 1 procs for 477 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 = -389.05570067 -389.056050568 -389.056050568 Force two-norm initial, final = 0.244719 7.24731e-05 Force max component initial, final = 0.220746 4.96464e-05 Final line search alpha, max atom move = 1 4.96464e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40977 | 0.40977 | 0.40977 | 0.0 | 82.36 Neigh | 0.032135 | 0.032135 | 0.032135 | 0.0 | 6.46 Comm | 0.01476 | 0.01476 | 0.01476 | 0.0 | 2.97 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.04031 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 72 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 : 1263603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263603 -389.05908 -389.05908 34.789448 12.559414 8.1567447 83.652184 -389.05908 0 1263700 -389.05912 -389.05912 1.7484321 2.127176 1.489054 1.6290663 -389.05912 0 1263800 -389.05912 -389.05912 -0.00088066616 -0.0032851975 -0.0086211037 0.0092643027 -389.05912 0 1263811 -389.05912 -389.05912 0.0062806916 0.010172684 0.014669412 -0.0060000219 -389.05912 0 Loop time of 0.205186 on 1 procs for 208 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.059077089 -389.059115907 -389.059115907 Force two-norm initial, final = 0.103909 2.41751e-05 Force max component initial, final = 0.10112 1.77339e-05 Final line search alpha, max atom move = 1 1.77339e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17416 | 0.17416 | 0.17416 | 0.0 | 84.88 Neigh | 0.0079207 | 0.0079207 | 0.0079207 | 0.0 | 3.86 Comm | 0.0057859 | 0.0057859 | 0.0057859 | 0.0 | 2.82 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.10 Other | | 0.01707 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1263811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263811 -389.06891 -389.06891 -22.18804 -57.356508 6.8706807 -16.078293 -389.06891 0 1263900 -389.06913 -389.06913 2.1762383 1.0191656 3.2539045 2.2556448 -389.06913 0 1264000 -389.06913 -389.06913 0.63393977 0.23319611 0.69401386 0.97460935 -389.06913 0 1264100 -389.06913 -389.06913 1.0602389 0.79828348 0.78616392 1.5962694 -389.06913 0 1264200 -389.06913 -389.06913 -0.044609535 -0.060619615 -0.051171828 -0.022037162 -389.06913 0 1264300 -389.06913 -389.06913 -0.00085895625 0.025284771 -0.020326087 -0.0075355528 -389.06913 0 Loop time of 0.471084 on 1 procs for 489 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068914821 -389.069133333 -389.069133333 Force two-norm initial, final = 0.0846768 4.06185e-05 Force max component initial, final = 0.0693367 3.05661e-05 Final line search alpha, max atom move = 1 3.05661e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41543 | 0.41543 | 0.41543 | 0.0 | 88.19 Neigh | 0.0023754 | 0.0023754 | 0.0023754 | 0.0 | 0.50 Comm | 0.013041 | 0.013041 | 0.013041 | 0.0 | 2.77 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.03969 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1264300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264300 -389.08573 -389.08573 -75.021717 -119.81447 6.3842679 -111.63495 -389.08573 0 1264400 -389.08652 -389.08652 -0.13993387 0.6010335 1.0281825 -2.0490176 -389.08652 0 1264500 -389.08652 -389.08652 0.22303497 0.40944206 0.72993926 -0.47027642 -389.08652 0 1264600 -389.08652 -389.08652 0.37772438 0.14419094 0.20423221 0.78474999 -389.08652 0 1264700 -389.08652 -389.08652 0.10869177 0.2305571 0.098692813 -0.0031745845 -389.08652 0 1264800 -389.08652 -389.08652 0.014373087 0.020652324 0.017213832 0.0052531045 -389.08652 0 1264831 -389.08652 -389.08652 -0.067190706 -0.091784745 -0.05351417 -0.056273203 -389.08652 0 Loop time of 0.529562 on 1 procs for 531 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085732267 -389.086520895 -389.086520895 Force two-norm initial, final = 0.211096 0.000146906 Force max component initial, final = 0.144828 0.00011094 Final line search alpha, max atom move = 1 0.00011094 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45271 | 0.45271 | 0.45271 | 0.0 | 85.49 Neigh | 0.01659 | 0.01659 | 0.01659 | 0.0 | 3.13 Comm | 0.01533 | 0.01533 | 0.01533 | 0.0 | 2.89 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.04431 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1264831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264831 -389.11047 -389.11047 -120.61709 -169.28129 5.2006115 -197.7706 -389.11047 0 1264900 -389.11198 -389.11198 -7.3273837 -11.478749 -2.0968012 -8.4066014 -389.11198 0 1265000 -389.11202 -389.11202 1.9243071 3.1563101 1.5154531 1.101158 -389.11202 0 1265100 -389.11202 -389.11202 0.43626645 0.46815592 0.70725496 0.13338845 -389.11202 0 1265200 -389.11202 -389.11202 0.50373815 0.54144822 0.45172423 0.51804202 -389.11202 0 1265300 -389.11202 -389.11202 0.00012715433 -8.3131985e-05 -0.00045014743 0.00091474241 -389.11202 0 1265400 -389.11202 -389.11202 7.1275485e-06 -8.7846754e-05 9.1015963e-05 1.8213436e-05 -389.11202 0 1265454 -389.11202 -389.11202 7.6765144e-05 9.1885635e-05 6.6505104e-05 7.1904692e-05 -389.11202 0 Loop time of 0.610988 on 1 procs for 623 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110470358 -389.112021064 -389.112021064 Force two-norm initial, final = 0.329602 1.62398e-07 Force max component initial, final = 0.23901 1.11033e-07 Final line search alpha, max atom move = 1 1.11033e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52726 | 0.52726 | 0.52726 | 0.0 | 86.30 Neigh | 0.013535 | 0.013535 | 0.013535 | 0.0 | 2.22 Comm | 0.017036 | 0.017036 | 0.017036 | 0.0 | 2.79 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.10 Other | | 0.05245 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1265454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265454 -389.14374 -389.14374 -154.57825 -199.11033 2.5867593 -267.21117 -389.14374 0 1265500 -389.14584 -389.14584 -15.3566 -21.917983 -3.824547 -20.327268 -389.14584 0 1265600 -389.14598 -389.14598 7.1427573 6.4425141 7.1125478 7.8732101 -389.14598 0 1265700 -389.14598 -389.14598 -0.11879099 -0.22486582 0.030966291 -0.16247343 -389.14598 0 1265800 -389.14598 -389.14598 -0.058328755 -0.083342703 -0.028540102 -0.063103459 -389.14598 0 1265900 -389.14598 -389.14598 -0.049260353 -0.04630607 -0.051159663 -0.050315327 -389.14598 0 1266000 -389.14598 -389.14598 -0.0015480833 -0.0013756145 -0.0016314446 -0.0016371909 -389.14598 0 1266100 -389.14598 -389.14598 -0.00026732726 -0.00025432203 -0.00028883025 -0.00025882949 -389.14598 0 1266103 -389.14598 -389.14598 -0.00063714923 -0.00071759988 -0.00055451903 -0.00063932879 -389.14598 0 Loop time of 0.653455 on 1 procs for 649 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 = -389.143742517 -389.145982778 -389.145982778 Force two-norm initial, final = 0.419237 1.35344e-06 Force max component initial, final = 0.322832 8.66829e-07 Final line search alpha, max atom move = 1 8.66829e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54521 | 0.54521 | 0.54521 | 0.0 | 83.43 Neigh | 0.035126 | 0.035126 | 0.035126 | 0.0 | 5.38 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.92 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05328 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 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 : 1266103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266103 -389.18499 -389.18499 -174.68509 -206.97028 -1.5322554 -315.55274 -389.18499 0 1266200 -389.18759 -389.18759 -3.1248804 -2.0783127 -4.9340106 -2.362318 -389.18759 0 1266300 -389.18762 -389.18762 -1.0306825 -0.52547087 -1.7622619 -0.80431465 -389.18762 0 1266400 -389.18762 -389.18762 -1.0121573 -1.2185955 -0.64805149 -1.1698248 -389.18762 0 1266500 -389.18762 -389.18762 -1.5009624 -0.98799399 -2.0484276 -1.4664655 -389.18762 0 1266600 -389.18762 -389.18762 -0.039364166 0.15574498 -0.12637168 -0.14746581 -389.18762 0 1266700 -389.18762 -389.18762 -0.074298298 -0.064268516 -0.072842222 -0.085784154 -389.18762 0 1266800 -389.18762 -389.18762 -0.047623312 -0.031421459 -0.067906106 -0.043542371 -389.18762 0 1266813 -389.18762 -389.18762 0.0068709505 0.002138247 0.0081800001 0.010294604 -389.18762 0 Loop time of 0.778099 on 1 procs for 710 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184994567 -389.187624838 -389.187624838 Force two-norm initial, final = 0.473219 1.89571e-05 Force max component initial, final = 0.381097 1.24331e-05 Final line search alpha, max atom move = 1 1.24331e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64033 | 0.64033 | 0.64033 | 0.0 | 82.29 Neigh | 0.049655 | 0.049655 | 0.049655 | 0.0 | 6.38 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 3.01 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.10 Other | | 0.06379 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 114 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 : 1266813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266813 -389.23195 -389.23195 -179.59235 -193.714 -5.7680379 -339.29501 -389.23195 0 1266900 -389.23453 -389.23453 3.089772 2.5535231 15.04539 -8.3295974 -389.23453 0 1267000 -389.23456 -389.23456 1.295828 3.2090584 1.0507802 -0.37235453 -389.23456 0 1267100 -389.23456 -389.23456 0.69608922 0.81794299 0.57313146 0.69719321 -389.23456 0 1267200 -389.23456 -389.23456 -0.0030630468 -0.05207106 -0.0027343227 0.045616242 -389.23456 0 1267300 -389.23456 -389.23456 -0.062322808 -0.0402704 -0.06660853 -0.080089493 -389.23456 0 1267400 -389.23456 -389.23456 -0.00019452831 -0.00021802548 -0.00020302744 -0.00016253201 -389.23456 0 1267484 -389.23456 -389.23456 -1.4337881e-05 -1.0153604e-05 -2.386159e-05 -8.9984492e-06 -389.23456 0 Loop time of 0.690437 on 1 procs for 671 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.231951832 -389.234558517 -389.234558517 Force two-norm initial, final = 0.48879 3.46053e-08 Force max component initial, final = 0.40961 2.87905e-08 Final line search alpha, max atom move = 1 2.87905e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57833 | 0.57833 | 0.57833 | 0.0 | 83.76 Neigh | 0.035562 | 0.035562 | 0.035562 | 0.0 | 5.15 Comm | 0.019941 | 0.019941 | 0.019941 | 0.0 | 2.89 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.10 Other | | 0.05581 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 76 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 : 1267484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267484 -389.28057 -389.28057 -169.26073 -163.88201 -7.763916 -336.13627 -389.28057 0 1267500 -389.28235 -389.28235 1.8797968 10.089554 -8.0663567 3.6161934 -389.28235 0 1267600 -389.28277 -389.28277 -0.0053800177 -0.3962621 2.2858023 -1.9056802 -389.28277 0 1267700 -389.28277 -389.28277 -1.0593406 -0.93684723 -0.42969273 -1.8114819 -389.28277 0 1267800 -389.28277 -389.28277 -0.24864104 -0.10074 -0.21676449 -0.42841864 -389.28277 0 1267900 -389.28277 -389.28277 0.0012697035 0.0020239406 0.017021338 -0.015236168 -389.28277 0 1268000 -389.28277 -389.28277 -0.00062854699 -0.0003452547 -0.0008000433 -0.00074034295 -389.28277 0 1268100 -389.28277 -389.28277 -0.00046577946 -0.00036884509 -0.00057493388 -0.00045355941 -389.28277 0 1268200 -389.28277 -389.28277 1.4610926e-07 6.3396007e-08 9.9163134e-08 2.7576864e-07 -389.28277 0 1268300 -389.28277 -389.28277 2.8768815e-09 1.3979109e-09 7.1009556e-09 1.3177785e-10 -389.28277 0 1268325 -389.28277 -389.28277 -2.9470604e-09 2.218554e-09 -9.0229834e-09 -2.0367518e-09 -389.28277 0 Loop time of 0.839055 on 1 procs for 841 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280572224 -389.282774606 -389.282774606 Force two-norm initial, final = 0.466676 1.54892e-11 Force max component initial, final = 0.405643 1.08834e-11 Final line search alpha, max atom move = 1 1.08834e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71883 | 0.71883 | 0.71883 | 0.0 | 85.67 Neigh | 0.024664 | 0.024664 | 0.024664 | 0.0 | 2.94 Comm | 0.024289 | 0.024289 | 0.024289 | 0.0 | 2.89 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.10 Other | | 0.07028 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 54 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 : 1268325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268325 -389.32559 -389.32559 -147.02311 -125.88827 -6.6653521 -308.5157 -389.32559 0 1268400 -389.32713 -389.32713 2.4170866 16.209365 -4.6522522 -4.3058532 -389.32713 0 1268500 -389.32717 -389.32717 -0.066742113 -0.14523073 -0.023183692 -0.031811919 -389.32717 0 1268600 -389.32717 -389.32717 -0.39312442 -0.70648908 -0.25023888 -0.2226453 -389.32717 0 1268700 -389.32717 -389.32717 -0.0016583201 0.065707267 -0.04278757 -0.027894657 -389.32717 0 1268773 -389.32717 -389.32717 0.036595854 0.042490018 0.0079726064 0.059324937 -389.32717 0 Loop time of 0.438776 on 1 procs for 448 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325587638 -389.327165748 -389.327165748 Force two-norm initial, final = 0.4142 8.86739e-05 Force max component initial, final = 0.372184 7.15745e-05 Final line search alpha, max atom move = 1 7.15745e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36599 | 0.36599 | 0.36599 | 0.0 | 83.41 Neigh | 0.023811 | 0.023811 | 0.023811 | 0.0 | 5.43 Comm | 0.012957 | 0.012957 | 0.012957 | 0.0 | 2.95 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.09 Other | | 0.03554 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1268773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268773 -389.36143 -389.36143 -117.43857 -89.221745 -2.435492 -260.65847 -389.36143 0 1268800 -389.36222 -389.36222 8.7124845 14.935333 6.0528092 5.149311 -389.36222 0 1268900 -389.36235 -389.36235 -1.9044113 -1.9729331 -1.0502614 -2.6900393 -389.36235 0 1269000 -389.36235 -389.36235 0.038107009 -0.11115944 0.11903703 0.10644344 -389.36235 0 1269100 -389.36235 -389.36235 0.0018725532 0.00120479 0.0030246548 0.0013882147 -389.36235 0 1269200 -389.36235 -389.36235 -5.7577074e-05 -5.7075679e-05 -5.9520667e-05 -5.6134876e-05 -389.36235 0 1269300 -389.36235 -389.36235 -9.5801383e-08 -8.8606639e-08 -1.0746169e-07 -9.1335819e-08 -389.36235 0 1269337 -389.36235 -389.36235 9.1567655e-10 2.3105526e-10 1.7578628e-09 7.5811156e-10 -389.36235 0 Loop time of 0.582421 on 1 procs for 564 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361426668 -389.362348379 -389.362348379 Force two-norm initial, final = 0.340228 7.12381e-12 Force max component initial, final = 0.314361 2.11938e-12 Final line search alpha, max atom move = 1 2.11938e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.494 | 0.494 | 0.494 | 0.0 | 84.82 Neigh | 0.022364 | 0.022364 | 0.022364 | 0.0 | 3.84 Comm | 0.016964 | 0.016964 | 0.016964 | 0.0 | 2.91 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.09 Other | | 0.04844 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1269337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269337 -389.38316 -389.38316 -83.334831 -57.909458 4.7629606 -196.858 -389.38316 0 1269400 -389.38353 -389.38353 -8.1652806 -19.211815 -5.6171906 0.33316422 -389.38353 0 1269500 -389.38355 -389.38355 0.29263638 -0.14169971 0.45783585 0.56177301 -389.38355 0 1269600 -389.38355 -389.38355 0.21856793 0.32877306 0.072159672 0.25477106 -389.38355 0 1269700 -389.38355 -389.38355 -0.0038278888 -0.015032554 -0.014498898 0.018047786 -389.38355 0 1269800 -389.38355 -389.38355 0.0001863359 -0.00035436959 0.00060397667 0.0003094006 -389.38355 0 1269900 -389.38355 -389.38355 -7.7078856e-06 0.00077707717 -0.00092721521 0.00012701438 -389.38355 0 1270000 -389.38355 -389.38355 -0.00012924383 -0.00017579011 -7.1126238e-05 -0.00014081514 -389.38355 0 1270100 -389.38355 -389.38355 4.8218343e-08 6.8764772e-08 -2.5339889e-07 3.2928915e-07 -389.38355 0 1270156 -389.38355 -389.38355 -4.4314549e-10 1.9530142e-09 -2.9498127e-10 -2.9874694e-09 -389.38355 0 Loop time of 0.818107 on 1 procs for 819 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383159965 -389.383546739 -389.383546739 Force two-norm initial, final = 0.250951 7.73252e-12 Force max component initial, final = 0.237364 3.60253e-12 Final line search alpha, max atom move = 1 3.60253e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70347 | 0.70347 | 0.70347 | 0.0 | 85.99 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 2.33 Comm | 0.023685 | 0.023685 | 0.023685 | 0.0 | 2.90 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.09 Other | | 0.07097 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1270156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270156 -389.38731 -389.38731 -45.892609 -32.78721 15.122026 -120.01264 -389.38731 0 1270200 -389.38739 -389.38739 1.5443723 0.82830408 2.3318861 1.4729268 -389.38739 0 1270300 -389.38739 -389.38739 0.031033411 0.076790928 0.17583146 -0.15952216 -389.38739 0 1270400 -389.38739 -389.38739 0.092088834 0.41106065 -0.23826923 0.10347509 -389.38739 0 1270500 -389.38739 -389.38739 0.19690606 0.18861185 0.31112968 0.090976655 -389.38739 0 1270600 -389.38739 -389.38739 -0.0027406046 -0.010330514 -0.011628422 0.013737122 -389.38739 0 1270700 -389.38739 -389.38739 1.7484416e-05 4.2579736e-05 1.2614961e-05 -2.7414478e-06 -389.38739 0 1270800 -389.38739 -389.38739 8.1045361e-08 9.3754256e-08 4.2038503e-08 1.0734332e-07 -389.38739 0 1270900 -389.38739 -389.38739 -1.0173122e-08 -2.785397e-08 -3.7070948e-08 3.4405551e-08 -389.38739 0 1270919 -389.38739 -389.38739 -1.7461188e-08 -2.863843e-08 1.063666e-08 -3.4381793e-08 -389.38739 0 Loop time of 0.780385 on 1 procs for 763 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387310354 -389.387394605 -389.387394605 Force two-norm initial, final = 0.151699 6.35676e-11 Force max component initial, final = 0.144686 4.14532e-11 Final line search alpha, max atom move = 1 4.14532e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67399 | 0.67399 | 0.67399 | 0.0 | 86.37 Neigh | 0.015822 | 0.015822 | 0.015822 | 0.0 | 2.03 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 2.80 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06784 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1270919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270919 -389.37226 -389.37226 -3.5670978 -9.0272912 28.120078 -29.79408 -389.37226 0 1271000 -389.37236 -389.37236 -0.018301142 -0.019061671 -0.026125298 -0.009716458 -389.37236 0 1271100 -389.37236 -389.37236 -0.0053374011 -0.0038696671 -0.0045979978 -0.0075445386 -389.37236 0 1271200 -389.37236 -389.37236 -0.00086821127 -0.0010153821 -0.00081439725 -0.00077485445 -389.37236 0 1271300 -389.37236 -389.37236 -0.00016182162 -0.00015383381 -0.00014641539 -0.00018521567 -389.37236 0 1271400 -389.37236 -389.37236 4.1191054e-08 5.0319534e-08 1.197431e-07 -4.6489472e-08 -389.37236 0 1271500 -389.37236 -389.37236 -1.1694703e-09 -6.3120736e-09 2.111463e-09 6.9219975e-10 -389.37236 0 1271550 -389.37236 -389.37236 -9.1714207e-10 -9.5515167e-10 -3.0274146e-09 1.2311401e-09 -389.37236 0 Loop time of 0.586896 on 1 procs for 631 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372261506 -389.37235715 -389.37235715 Force two-norm initial, final = 0.0629294 4.20677e-12 Force max component initial, final = 0.0359166 3.64933e-12 Final line search alpha, max atom move = 1 3.64933e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51692 | 0.51692 | 0.51692 | 0.0 | 88.08 Neigh | 0.0022893 | 0.0022893 | 0.0022893 | 0.0 | 0.39 Comm | 0.015899 | 0.015899 | 0.015899 | 0.0 | 2.71 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.10 Other | | 0.05108 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1271550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271550 -389.33848 -389.33848 44.734431 22.112378 42.059524 70.031392 -389.33848 0 1271600 -389.33896 -389.33896 -0.78263783 -1.1009391 -0.53229872 -0.71467565 -389.33896 0 1271700 -389.33897 -389.33897 -0.013496891 -0.30538827 0.057019919 0.20787768 -389.33897 0 1271800 -389.33897 -389.33897 -4.8175075e-05 0.0022214512 0.00063324934 -0.0029992258 -389.33897 0 1271900 -389.33897 -389.33897 0.00015489688 -6.9559194e-05 0.00027035888 0.00026389096 -389.33897 0 1272000 -389.33897 -389.33897 2.3616216e-07 3.0082898e-07 2.1430109e-08 3.8622738e-07 -389.33897 0 1272100 -389.33897 -389.33897 6.0476645e-08 -6.0910673e-09 1.0647402e-07 8.1046976e-08 -389.33897 0 1272107 -389.33897 -389.33897 -2.4161827e-08 -2.7069329e-08 -1.9173408e-08 -2.6242746e-08 -389.33897 0 Loop time of 0.575576 on 1 procs for 557 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338482444 -389.338972838 -389.338972838 Force two-norm initial, final = 0.126473 5.59324e-11 Force max component initial, final = 0.0844228 3.26368e-11 Final line search alpha, max atom move = 1 3.26368e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49824 | 0.49824 | 0.49824 | 0.0 | 86.56 Neigh | 0.009249 | 0.009249 | 0.009249 | 0.0 | 1.61 Comm | 0.016063 | 0.016063 | 0.016063 | 0.0 | 2.79 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.0513 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1272107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272107 -389.28887 -389.28887 96.352338 60.946204 54.8749 173.23591 -389.28887 0 1272200 -389.29016 -389.29016 -1.4622138 3.7819663 -6.0998671 -2.0687404 -389.29016 0 1272300 -389.29016 -389.29016 0.59208823 0.66713653 1.4336941 -0.32456592 -389.29016 0 1272400 -389.29016 -389.29016 -0.073216168 0.071494212 -0.053831743 -0.23731097 -389.29016 0 1272500 -389.29016 -389.29016 -0.0007800687 0.002092619 -0.031424258 0.026991433 -389.29016 0 1272600 -389.29016 -389.29016 0.0018498556 0.0074357738 0.01551285 -0.017399057 -389.29016 0 1272700 -389.29016 -389.29016 0.00031787204 0.00040403182 0.00046422669 8.5357607e-05 -389.29016 0 1272800 -389.29016 -389.29016 3.2462219e-05 3.5446134e-05 3.7883035e-05 2.4057488e-05 -389.29016 0 1272900 -389.29016 -389.29016 6.6793361e-08 -2.9063176e-08 1.3997649e-07 8.9466768e-08 -389.29016 0 1272999 -389.29016 -389.29016 5.3936178e-09 8.127931e-09 1.4488887e-08 -6.4359651e-09 -389.29016 0 Loop time of 0.878151 on 1 procs for 892 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288871765 -389.290164486 -389.290164486 Force two-norm initial, final = 0.256204 2.31008e-11 Force max component initial, final = 0.208856 1.74711e-11 Final line search alpha, max atom move = 1 1.74711e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74746 | 0.74746 | 0.74746 | 0.0 | 85.12 Neigh | 0.031021 | 0.031021 | 0.031021 | 0.0 | 3.53 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 2.84 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.10 Other | | 0.07372 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1272999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272999 -389.22868 -389.22868 147.01885 104.42657 64.304547 272.32544 -389.22868 0 1273000 -389.22872 -389.22872 -73.490613 -100.8578 -123.25232 3.6382847 -389.22872 0 1273100 -389.23112 -389.23112 -6.9361511 0.24718974 -6.8689445 -14.186698 -389.23112 0 1273200 -389.23113 -389.23113 -1.0872885 -1.4422847 -0.97287119 -0.84670969 -389.23113 0 1273300 -389.23113 -389.23113 -0.3582397 -0.046049704 -0.98490816 -0.043761226 -389.23113 0 1273400 -389.23113 -389.23113 -0.15761885 -0.15221819 -0.15874203 -0.16189633 -389.23113 0 1273500 -389.23113 -389.23113 -0.028672641 0.035460476 -0.065652137 -0.055826262 -389.23113 0 1273600 -389.23113 -389.23113 -0.028258876 -0.053623793 -0.0069275069 -0.024225328 -389.23113 0 1273700 -389.23113 -389.23113 -0.0026620082 -0.004619534 -0.008924477 0.0055579863 -389.23113 0 1273800 -389.23113 -389.23113 -0.00012388608 -0.0001034265 -0.00014887143 -0.00011936032 -389.23113 0 1273900 -389.23113 -389.23113 3.7645434e-06 3.0012667e-06 4.4079194e-06 3.8844442e-06 -389.23113 0 1274000 -389.23113 -389.23113 -3.7494999e-08 -3.8180965e-08 -3.8278592e-08 -3.6025442e-08 -389.23113 0 1274085 -389.23113 -389.23113 -4.1749588e-09 -1.2078946e-08 -6.2273391e-10 1.7680389e-10 -389.23113 0 Loop time of 1.0586 on 1 procs for 1086 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22868093 -389.231130824 -389.231130824 Force two-norm initial, final = 0.387004 1.6079e-11 Force max component initial, final = 0.328387 1.4571e-11 Final line search alpha, max atom move = 1 1.4571e-11 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91481 | 0.91481 | 0.91481 | 0.0 | 86.42 Neigh | 0.023762 | 0.023762 | 0.023762 | 0.0 | 2.24 Comm | 0.029544 | 0.029544 | 0.029544 | 0.0 | 2.79 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.10 Other | | 0.08925 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1274085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274085 -389.1649 -389.1649 193.74557 152.30093 68.993557 359.94222 -389.1649 0 1274100 -389.16793 -389.16793 -16.282598 -19.584065 -11.790958 -17.47277 -389.16793 0 1274200 -389.16868 -389.16868 -4.084065 -4.1187804 -6.4011254 -1.7322893 -389.16868 0 1274300 -389.16871 -389.16871 -1.784151 -1.1659182 -3.7121954 -0.47433938 -389.16871 0 1274400 -389.16871 -389.16871 -0.64584801 -0.79301039 -1.5296565 0.3851228 -389.16871 0 1274500 -389.16871 -389.16871 0.021777432 -0.19502399 0.0077382858 0.252618 -389.16871 0 1274600 -389.16871 -389.16871 -0.0018737922 -0.0035436665 -0.0030229244 0.00094521415 -389.16871 0 1274700 -389.16871 -389.16871 -0.00032405909 0.00025261635 0.00048426224 -0.0017090559 -389.16871 0 1274800 -389.16871 -389.16871 -7.6652257e-05 0.0038097134 -0.0058277482 0.0017880781 -389.16871 0 1274900 -389.16871 -389.16871 -3.0023265e-06 -3.0631278e-06 -3.0188922e-06 -2.9249594e-06 -389.16871 0 1274941 -389.16871 -389.16871 -8.4820017e-08 -8.1946793e-08 -1.002689e-07 -7.2244353e-08 -389.16871 0 Loop time of 0.876376 on 1 procs for 856 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164895947 -389.168709739 -389.168709739 Force two-norm initial, final = 0.506333 1.81419e-10 Force max component initial, final = 0.434182 1.21011e-10 Final line search alpha, max atom move = 1 1.21011e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74599 | 0.74599 | 0.74599 | 0.0 | 85.12 Neigh | 0.030006 | 0.030006 | 0.030006 | 0.0 | 3.42 Comm | 0.025909 | 0.025909 | 0.025909 | 0.0 | 2.96 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07346 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1274941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274941 -389.1051 -389.1051 233.19279 202.67639 68.455519 428.44647 -389.1051 0 1275000 -389.11001 -389.11001 29.274148 49.01182 11.994248 26.816376 -389.11001 0 1275100 -389.11016 -389.11016 -7.0778197 -3.1151215 -11.906832 -6.2115059 -389.11016 0 1275200 -389.11018 -389.11018 -3.3040147 -2.5841643 -4.5654418 -2.762438 -389.11018 0 1275300 -389.11019 -389.11019 -1.5087908 -1.9555623 1.3401083 -3.9109185 -389.11019 0 1275400 -389.11021 -389.11021 -3.8806513 -4.3582707 -2.723442 -4.5602412 -389.11021 0 1275500 -389.11021 -389.11021 0.093533299 0.082552093 0.10115675 0.096891051 -389.11021 0 1275600 -389.11021 -389.11021 -0.00027457952 -0.0068631283 -0.0027273172 0.0087667069 -389.11021 0 1275700 -389.11021 -389.11021 -2.6013395e-09 -6.3096755e-05 -2.3572242e-05 8.6661192e-05 -389.11021 0 1275800 -389.11021 -389.11021 -2.55298e-08 -1.335644e-08 -2.9601205e-08 -3.3631754e-08 -389.11021 0 1275892 -389.11021 -389.11021 -6.672394e-09 -8.3654992e-11 4.7073309e-09 -2.4640858e-08 -389.11021 0 Loop time of 0.973677 on 1 procs for 951 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105099235 -389.110208122 -389.110208122 Force two-norm initial, final = 0.604636 3.05802e-11 Force max component initial, final = 0.517049 2.97343e-11 Final line search alpha, max atom move = 1 2.97343e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8236 | 0.8236 | 0.8236 | 0.0 | 84.59 Neigh | 0.038342 | 0.038342 | 0.038342 | 0.0 | 3.94 Comm | 0.028619 | 0.028619 | 0.028619 | 0.0 | 2.94 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Other | | 0.08201 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1275892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275892 -389.14382 -389.14382 -201.29527 -72.111832 -155.57141 -376.20256 -389.14382 0 1275900 -389.14526 -389.14526 52.671911 49.212571 49.667588 59.135573 -389.14526 0 1276000 -389.14654 -389.14654 -61.917373 -118.77212 -9.0803377 -57.899663 -389.14654 0 1276100 -389.14658 -389.14658 -3.2244321 -4.5934194 -2.8755784 -2.2042984 -389.14658 0 1276200 -389.14658 -389.14658 -0.27553185 -0.5548987 -0.20126966 -0.070427185 -389.14658 0 1276300 -389.14658 -389.14658 -0.11025697 -0.20702107 -0.027826588 -0.095923265 -389.14658 0 1276400 -389.14658 -389.14658 -0.010548336 0.0048877213 -0.020181323 -0.016351407 -389.14658 0 1276500 -389.14658 -389.14658 -0.0051464008 -0.0040159264 -0.0063928677 -0.0050304084 -389.14658 0 1276600 -389.14658 -389.14658 -1.0114833e-06 -6.5471611e-05 5.3688479e-05 8.7486816e-06 -389.14658 0 1276700 -389.14658 -389.14658 1.5517972e-07 1.2144415e-07 1.6942211e-07 1.7467289e-07 -389.14658 0 1276735 -389.14658 -389.14658 6.6892407e-09 6.945687e-09 1.5686911e-08 -2.5648755e-09 -389.14658 0 Loop time of 0.824019 on 1 procs for 843 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.143823415 -389.146577343 -389.146577343 Force two-norm initial, final = 0.511869 1.14147e-10 Force max component initial, final = 0.454263 3.38283e-11 Final line search alpha, max atom move = 1 3.38283e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70935 | 0.70935 | 0.70935 | 0.0 | 86.08 Neigh | 0.021475 | 0.021475 | 0.021475 | 0.0 | 2.61 Comm | 0.023103 | 0.023103 | 0.023103 | 0.0 | 2.80 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.10 Other | | 0.06905 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1276735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276735 -389.08931 -389.08931 237.13599 221.60288 52.254106 437.551 -389.08931 0 1276800 -389.09401 -389.09401 -19.229677 -10.317456 -26.734585 -20.63699 -389.09401 0 1276900 -389.09421 -389.09421 -0.084481365 0.012200958 -0.030795584 -0.23484947 -389.09421 0 1277000 -389.09421 -389.09421 -0.092731757 -0.0171726 -0.21982561 -0.041197062 -389.09421 0 1277100 -389.09421 -389.09421 -0.029719703 0.02107221 0.013558837 -0.12379016 -389.09421 0 1277200 -389.09421 -389.09421 0.00099997709 0.39290638 -0.31967245 -0.070234 -389.09421 0 1277300 -389.09421 -389.09421 0.00010857137 0.00014426155 7.2138364e-05 0.00010931421 -389.09421 0 1277306 -389.09421 -389.09421 1.5464987e-05 5.9261531e-06 2.9039618e-05 1.142919e-05 -389.09421 0 Loop time of 0.612254 on 1 procs for 571 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089307676 -389.09421438 -389.09421438 Force two-norm initial, final = 0.618269 1.42888e-07 Force max component initial, final = 0.528095 3.50763e-08 Final line search alpha, max atom move = 1 3.50763e-08 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51365 | 0.51365 | 0.51365 | 0.0 | 83.89 Neigh | 0.028586 | 0.028586 | 0.028586 | 0.0 | 4.67 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 2.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.10 Other | | 0.0516 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 61 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 : 1277306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277306 -389.04853 -389.04853 249.42555 251.07222 44.651896 452.55253 -389.04853 0 1277400 -389.05348 -389.05348 0.54846615 -3.0082591 4.7720245 -0.11836701 -389.05348 0 1277500 -389.05356 -389.05356 2.4508193 3.6703882 -0.38075082 4.0628206 -389.05356 0 1277600 -389.05358 -389.05358 3.024211 1.9189821 1.9176993 5.2359517 -389.05358 0 1277700 -389.05359 -389.05359 1.3398637 0.15619216 3.8684644 -0.005065542 -389.05359 0 1277800 -389.0536 -389.0536 1.1677126 0.50328698 1.0992312 1.9006194 -389.0536 0 1277900 -389.0536 -389.0536 1.4117144 0.11687178 1.9815774 2.136694 -389.0536 0 1278000 -389.0536 -389.0536 0.7074176 0.26441259 1.1045135 0.75332672 -389.0536 0 1278100 -389.0536 -389.0536 -0.074260858 0.26207473 -0.17926897 -0.30558833 -389.0536 0 1278200 -389.0536 -389.0536 -0.00061571186 -0.0004933793 -0.00068885649 -0.0006648998 -389.0536 0 1278300 -389.0536 -389.0536 -1.1334196e-05 -9.6695215e-06 -2.0802411e-05 -3.5306563e-06 -389.0536 0 1278400 -389.0536 -389.0536 -7.3747676e-08 -9.5727071e-08 -8.6636558e-08 -3.8879397e-08 -389.0536 0 1278439 -389.0536 -389.0536 -2.0787912e-09 3.1143675e-09 -2.635975e-08 1.7009008e-08 -389.0536 0 Loop time of 1.14402 on 1 procs for 1133 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 = -389.048527174 -389.053599454 -389.053599454 Force two-norm initial, final = 0.646986 4.22351e-11 Force max component initial, final = 0.546525 3.18615e-11 Final line search alpha, max atom move = 1 3.18615e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95556 | 0.95556 | 0.95556 | 0.0 | 83.53 Neigh | 0.058945 | 0.058945 | 0.058945 | 0.0 | 5.15 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 2.89 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.09 Other | | 0.09519 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278439 -389.02186 -389.02186 240.47396 257.55466 34.53486 429.33235 -389.02186 0 1278500 -389.02603 -389.02603 -20.034524 -24.008506 -37.731771 1.6367058 -389.02603 0 1278600 -389.02622 -389.02622 1.5535163 4.6330168 2.6587627 -2.6312307 -389.02622 0 1278700 -389.02622 -389.02622 -0.34371494 -0.29441358 -0.21435474 -0.52237649 -389.02622 0 1278800 -389.02622 -389.02622 -0.31696668 -0.31781921 -0.37326993 -0.25981091 -389.02622 0 1278900 -389.02622 -389.02622 -0.0030409162 -0.0019269785 -0.039962218 0.032766448 -389.02622 0 1279000 -389.02622 -389.02622 -0.0021755248 -0.034603041 0.0057421916 0.022334275 -389.02622 0 1279100 -389.02622 -389.02622 0.012747867 -0.01242477 0.017898898 0.032769473 -389.02622 0 1279200 -389.02622 -389.02622 -0.00090812289 -0.0024312832 -0.0013922013 0.0010991158 -389.02622 0 1279300 -389.02622 -389.02622 -0.0058393812 -0.00023174222 -0.0038928129 -0.013393588 -389.02622 0 1279400 -389.02622 -389.02622 -0.00040999049 -0.00040908984 -0.00040879834 -0.0004120833 -389.02622 0 1279500 -389.02622 -389.02622 -0.00061737267 -0.00048506064 -0.00032947693 -0.0010375804 -389.02622 0 1279513 -389.02622 -389.02622 -7.5057402e-05 -7.6580968e-05 -7.5271943e-05 -7.3319296e-05 -389.02622 0 Loop time of 1.09564 on 1 procs for 1074 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.021860645 -389.026222879 -389.026222879 Force two-norm initial, final = 0.621953 1.743e-07 Force max component initial, final = 0.518818 9.2583e-08 Final line search alpha, max atom move = 1 9.2583e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9234 | 0.9234 | 0.9234 | 0.0 | 84.28 Neigh | 0.049994 | 0.049994 | 0.049994 | 0.0 | 4.56 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 2.86 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Other | | 0.08964 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 110 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 : 1279513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279513 -389.00764 -389.00764 209.25157 235.79803 23.56175 368.39493 -389.00764 0 1279600 -389.01056 -389.01056 -10.175676 -6.7867698 -16.267604 -7.4726541 -389.01056 0 1279700 -389.01064 -389.01064 -0.16828162 -2.5275912 -0.62164161 2.644388 -389.01064 0 1279800 -389.01064 -389.01064 0.018740064 0.0093672766 0.087372192 -0.040519276 -389.01064 0 1279900 -389.01064 -389.01064 -0.22706364 -0.36556887 -0.067706048 -0.24791601 -389.01064 0 1280000 -389.01064 -389.01064 -0.0020011361 -0.003843138 0.0041721638 -0.006332434 -389.01064 0 1280068 -389.01064 -389.01064 -5.8241523e-05 0.00094694279 0.00023072298 -0.0013523903 -389.01064 0 Loop time of 0.570367 on 1 procs for 555 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007643897 -389.010639919 -389.010639919 Force two-norm initial, final = 0.540696 4.80964e-06 Force max component initial, final = 0.44546 1.63523e-06 Final line search alpha, max atom move = 1 1.63523e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47273 | 0.47273 | 0.47273 | 0.0 | 82.88 Neigh | 0.034097 | 0.034097 | 0.034097 | 0.0 | 5.98 Comm | 0.017258 | 0.017258 | 0.017258 | 0.0 | 3.03 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04564 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 76 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 : 1280068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280068 -389.00216 -389.00216 159.14224 186.6996 12.963392 277.76373 -389.00216 0 1280100 -389.00344 -389.00344 7.0435336 -7.0706432 28.699134 -0.4978902 -389.00344 0 1280200 -389.00369 -389.00369 -0.15327051 0.24541828 -0.22662231 -0.4786075 -389.00369 0 1280300 -389.00369 -389.00369 -0.030097294 0.079743905 0.031810748 -0.20184654 -389.00369 0 1280400 -389.00369 -389.00369 -0.19927228 -0.1475111 -0.23300795 -0.2172978 -389.00369 0 1280500 -389.00369 -389.00369 2.2657246e-05 4.2904346e-05 1.0206789e-05 1.4860602e-05 -389.00369 0 1280587 -389.00369 -389.00369 -3.5275005e-07 -3.879532e-07 -2.4798058e-07 -4.2231637e-07 -389.00369 0 Loop time of 0.540512 on 1 procs for 519 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002156499 -389.00368951 -389.00368951 Force two-norm initial, final = 0.411937 7.58291e-10 Force max component initial, final = 0.33605 5.10923e-10 Final line search alpha, max atom move = 1 5.10923e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44963 | 0.44963 | 0.44963 | 0.0 | 83.19 Neigh | 0.030841 | 0.030841 | 0.030841 | 0.0 | 5.71 Comm | 0.01569 | 0.01569 | 0.01569 | 0.0 | 2.90 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.10 Other | | 0.04373 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1280587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280587 -389.00173 -389.00173 98.804097 119.00597 3.7866372 173.61968 -389.00173 0 1280600 -389.00204 -389.00204 3.5756739 8.4042155 -11.785073 14.10788 -389.00204 0 1280700 -389.00221 -389.00221 0.48427621 5.2550211 1.8917684 -5.6939609 -389.00221 0 1280800 -389.00222 -389.00222 -0.18915289 -0.96235919 -1.2072615 1.602162 -389.00222 0 1280900 -389.00222 -389.00222 -0.030088627 -0.40711128 0.21053083 0.10631457 -389.00222 0 1281000 -389.00222 -389.00222 -0.0046399755 -0.0087863064 -0.00071265195 -0.0044209682 -389.00222 0 1281100 -389.00222 -389.00222 -0.0053334269 -0.022449941 0.0044913312 0.0019583295 -389.00222 0 1281200 -389.00222 -389.00222 -0.011210335 -0.014377497 -0.0095674257 -0.0096860834 -389.00222 0 1281300 -389.00222 -389.00222 -0.0047593081 -0.0050447634 -0.0045885746 -0.0046445863 -389.00222 0 1281400 -389.00222 -389.00222 1.6418213e-08 -4.753589e-07 -4.8191761e-07 1.0065311e-06 -389.00222 0 1281451 -389.00222 -389.00222 5.6779369e-08 7.390664e-08 5.1311925e-08 4.5119543e-08 -389.00222 0 Loop time of 0.891207 on 1 procs for 864 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.00173331 -389.002215784 -389.002215784 Force two-norm initial, final = 0.25765 1.26373e-10 Force max component initial, final = 0.210134 8.94618e-11 Final line search alpha, max atom move = 1 8.94618e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75944 | 0.75944 | 0.75944 | 0.0 | 85.22 Neigh | 0.031235 | 0.031235 | 0.031235 | 0.0 | 3.50 Comm | 0.024983 | 0.024983 | 0.024983 | 0.0 | 2.80 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.09 Other | | 0.07455 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1281451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281451 -389.00415 -389.00415 33.143358 39.961684 -4.4391759 63.907566 -389.00415 0 1281500 -389.00417 -389.00417 4.563663 5.3519278 5.6126805 2.7263806 -389.00417 0 1281600 -389.00418 -389.00418 0.44247218 1.3603464 -0.11997655 0.087046723 -389.00418 0 1281700 -389.00418 -389.00418 0.55819013 -0.021833611 0.85274145 0.84366254 -389.00418 0 1281800 -389.00418 -389.00418 0.63897485 1.0136878 0.15970013 0.74353663 -389.00418 0 1281900 -389.00418 -389.00418 -0.0014691209 0.00055057186 -0.0014305739 -0.0035273608 -389.00418 0 1282000 -389.00418 -389.00418 2.6726819e-05 2.4155818e-05 -0.00010079017 0.00015681481 -389.00418 0 1282100 -389.00418 -389.00418 4.2414206e-07 1.1828591e-05 3.8730829e-06 -1.4429248e-05 -389.00418 0 1282106 -389.00418 -389.00418 3.2908694e-05 5.0407137e-05 4.4668074e-05 3.6508714e-06 -389.00418 0 Loop time of 0.637558 on 1 procs for 655 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004151789 -389.00417831 -389.00417831 Force two-norm initial, final = 0.0916684 1.00277e-07 Force max component initial, final = 0.0773657 6.1024e-08 Final line search alpha, max atom move = 1 6.1024e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56033 | 0.56033 | 0.56033 | 0.0 | 87.89 Neigh | 0.0058045 | 0.0058045 | 0.0058045 | 0.0 | 0.91 Comm | 0.017089 | 0.017089 | 0.017089 | 0.0 | 2.68 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.09 Other | | 0.05361 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1282106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282106 -389.00882 -389.00882 -33.783407 -42.663618 -11.573787 -47.112815 -389.00882 0 1282200 -389.009 -389.009 2.5688252 2.1725928 3.6846727 1.8492101 -389.009 0 1282300 -389.00901 -389.00901 0.83212692 1.2058441 0.94103896 0.34949769 -389.00901 0 1282400 -389.00901 -389.00901 1.2468804 1.6336148 0.63353478 1.4734917 -389.00901 0 1282500 -389.00901 -389.00901 -0.94921628 0.078520725 -1.3555563 -1.5706132 -389.00901 0 1282600 -389.00901 -389.00901 0.0014235703 0.033832452 0.011640871 -0.041202612 -389.00901 0 1282700 -389.00901 -389.00901 6.0272498e-05 0.0003074673 0.00061896733 -0.00074561713 -389.00901 0 1282800 -389.00901 -389.00901 0.00032244122 0.00043835878 0.00039150457 0.00013746031 -389.00901 0 1282900 -389.00901 -389.00901 1.5724076e-08 4.3686104e-09 -7.3921452e-09 5.0195763e-08 -389.00901 0 1282993 -389.00901 -389.00901 -6.4325741e-09 -4.6184906e-09 -1.0606389e-08 -4.072843e-09 -389.00901 0 Loop time of 0.891123 on 1 procs for 887 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008821448 -389.009009002 -389.009009002 Force two-norm initial, final = 0.0853959 1.54208e-11 Force max component initial, final = 0.0570376 1.28391e-11 Final line search alpha, max atom move = 1 1.28391e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77911 | 0.77911 | 0.77911 | 0.0 | 87.43 Neigh | 0.01051 | 0.01051 | 0.01051 | 0.0 | 1.18 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 2.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.10 Other | | 0.07591 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1282993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282993 -389.01673 -389.01673 -97.614098 -120.28636 -17.476217 -155.07971 -389.01673 0 1283000 -389.01725 -389.01725 2.36835 4.2772771 6.5682543 -3.7404814 -389.01725 0 1283100 -389.01764 -389.01764 0.82503435 1.2037778 1.2620507 0.0092744578 -389.01764 0 1283200 -389.01765 -389.01765 -0.35862126 -0.124582 -0.68701413 -0.26426765 -389.01765 0 1283300 -389.01765 -389.01765 -0.12920857 0.0057770423 -0.19028969 -0.20311306 -389.01765 0 1283400 -389.01765 -389.01765 -0.033826126 0.010051341 0.14386621 -0.25539593 -389.01765 0 1283500 -389.01765 -389.01765 0.00058896001 0.0005716107 0.00058467698 0.00061059235 -389.01765 0 1283600 -389.01765 -389.01765 0.00017013049 0.00013436418 0.00026404593 0.00011198138 -389.01765 0 1283700 -389.01765 -389.01765 -1.0193351e-07 -1.0659296e-07 -1.0991907e-07 -8.9288504e-08 -389.01765 0 1283800 -389.01765 -389.01765 -3.3685743e-08 -7.3323836e-08 -3.9587588e-08 1.1854196e-08 -389.01765 0 1283817 -389.01765 -389.01765 1.961243e-08 1.7953362e-08 3.2002591e-08 8.8813381e-09 -389.01765 0 Loop time of 0.830079 on 1 procs for 824 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016734993 -389.017645337 -389.017645337 Force two-norm initial, final = 0.247924 4.85776e-11 Force max component initial, final = 0.18773 3.8727e-11 Final line search alpha, max atom move = 1 3.8727e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71208 | 0.71208 | 0.71208 | 0.0 | 85.78 Neigh | 0.025022 | 0.025022 | 0.025022 | 0.0 | 3.01 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.75 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.09 Other | | 0.06915 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 53 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 : 1283817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283817 -389.03022 -389.03022 -154.71023 -185.73066 -23.360463 -255.03956 -389.03022 0 1283900 -389.03223 -389.03223 -1.7459895 2.1360073 -0.81377616 -6.5601996 -389.03223 0 1284000 -389.03228 -389.03228 -0.74656959 -6.8355587 0.18822136 4.4076285 -389.03228 0 1284100 -389.03228 -389.03228 -0.087889742 0.17856105 -0.18679934 -0.25543093 -389.03228 0 1284200 -389.03228 -389.03228 -0.10938402 -0.097452183 -0.11269532 -0.11800455 -389.03228 0 1284300 -389.03228 -389.03228 -0.001751777 0.0022253719 -0.00095502182 -0.0065256812 -389.03228 0 1284400 -389.03228 -389.03228 -0.0001837137 0.00030062232 -0.00019002427 -0.00066173915 -389.03228 0 1284500 -389.03228 -389.03228 -6.2491245e-06 0.00010069012 7.4840289e-06 -0.00012692152 -389.03228 0 1284600 -389.03228 -389.03228 -1.207483e-05 -9.4698481e-06 -1.4698237e-05 -1.2056405e-05 -389.03228 0 1284698 -389.03228 -389.03228 -8.2374192e-10 1.1792792e-09 4.5866703e-09 -8.2371752e-09 -389.03228 0 Loop time of 0.894727 on 1 procs for 881 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 = -389.03022295 -389.032284686 -389.032284686 Force two-norm initial, final = 0.395479 1.78186e-11 Force max component initial, final = 0.308655 9.96864e-12 Final line search alpha, max atom move = 1 9.96864e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76076 | 0.76076 | 0.76076 | 0.0 | 85.03 Neigh | 0.0329 | 0.0329 | 0.0329 | 0.0 | 3.68 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 2.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.09 Other | | 0.07461 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1284698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284698 -389.0523 -389.0523 -202.5495 -233.74736 -30.296991 -343.60416 -389.0523 0 1284700 -389.05242 -389.05242 -26.930016 -21.610582 -81.899701 22.720234 -389.05242 0 1284800 -389.05568 -389.05568 -4.239737 -24.311065 16.079695 -4.4878402 -389.05568 0 1284900 -389.05571 -389.05571 -0.13600651 0.16830299 -0.03866479 -0.53765774 -389.05571 0 1285000 -389.05571 -389.05571 0.024559227 0.039397549 -0.030035716 0.064315847 -389.05571 0 1285100 -389.05571 -389.05571 -0.0010910522 0.0030312715 0.00099289898 -0.0072973269 -389.05571 0 1285200 -389.05571 -389.05571 -0.00011223847 6.4308201e-05 -0.00013816139 -0.00026286222 -389.05571 0 1285300 -389.05571 -389.05571 -5.6733441e-06 4.1474567e-06 3.5600461e-05 -5.6767951e-05 -389.05571 0 1285400 -389.05571 -389.05571 -1.5970947e-07 -1.0607818e-07 7.4289278e-08 -4.473395e-07 -389.05571 0 1285500 -389.05571 -389.05571 2.6793347e-08 2.3453118e-08 2.9753671e-08 2.7173253e-08 -389.05571 0 1285562 -389.05571 -389.05571 -3.2109759e-09 9.455872e-10 -7.2422598e-09 -3.3362551e-09 -389.05571 0 Loop time of 0.859667 on 1 procs for 864 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052304528 -389.055707615 -389.055707615 Force two-norm initial, final = 0.519844 2.02525e-11 Force max component initial, final = 0.415674 8.75527e-12 Final line search alpha, max atom move = 1 8.75527e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74854 | 0.74854 | 0.74854 | 0.0 | 87.07 Neigh | 0.015233 | 0.015233 | 0.015233 | 0.0 | 1.77 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.69 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.09 Other | | 0.07178 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1285562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285562 -389.08562 -389.08562 -237.80953 -259.39731 -38.555301 -415.47598 -389.08562 0 1285600 -389.08955 -389.08955 -18.988121 -55.004893 27.946565 -29.906034 -389.08955 0 1285700 -389.09012 -389.09012 -11.304443 -18.276585 -3.045815 -12.590928 -389.09012 0 1285800 -389.09014 -389.09014 -5.145401 -6.2301524 0.036118816 -9.2421694 -389.09014 0 1285900 -389.09016 -389.09016 -3.646124 -5.6903764 0.17415325 -5.422149 -389.09016 0 1286000 -389.09018 -389.09018 -1.1273435 0.13976397 -2.5571205 -0.96467384 -389.09018 0 1286100 -389.09018 -389.09018 -1.2235923 -0.80908767 -1.4376552 -1.4240341 -389.09018 0 1286200 -389.09018 -389.09018 -1.0061104 -0.86304725 -0.58726795 -1.5680159 -389.09018 0 1286300 -389.09018 -389.09018 0.19513951 -0.2036546 0.80318885 -0.014115729 -389.09018 0 1286400 -389.09018 -389.09018 0.1720165 0.044546165 0.26388976 0.20761358 -389.09018 0 1286500 -389.09018 -389.09018 0.019145405 0.01417481 0.019489058 0.023772346 -389.09018 0 1286600 -389.09018 -389.09018 0.004393943 0.006014388 0.0047943972 0.0023730436 -389.09018 0 1286700 -389.09018 -389.09018 -4.6374431e-05 5.2245903e-05 -0.00044007499 0.0002487058 -389.09018 0 1286800 -389.09018 -389.09018 1.186567e-08 -7.5650903e-08 4.4055971e-08 6.719194e-08 -389.09018 0 1286894 -389.09018 -389.09018 -3.5106304e-09 -3.3031108e-09 -3.5182837e-09 -3.7104969e-09 -389.09018 0 Loop time of 1.4114 on 1 procs for 1332 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.085615813 -389.090182115 -389.090182115 Force two-norm initial, final = 0.612541 8.673e-12 Force max component initial, final = 0.502365 4.4865e-12 Final line search alpha, max atom move = 1 4.4865e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1631 | 1.1631 | 1.1631 | 0.0 | 82.41 Neigh | 0.090219 | 0.090219 | 0.090219 | 0.0 | 6.39 Comm | 0.042303 | 0.042303 | 0.042303 | 0.0 | 3.00 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.09 Other | | 0.1142 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 200 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286894 -389.13105 -389.13105 -256.54502 -259.50529 -46.884599 -463.24516 -389.13105 0 1286900 -389.13395 -389.13395 -191.39654 -155.9275 -238.26079 -180.00134 -389.13395 0 1287000 -389.13611 -389.13611 -1.8402763 -1.260398 -3.1073764 -1.1530545 -389.13611 0 1287100 -389.1362 -389.1362 0.81873192 0.75207624 -0.34486876 2.0489883 -389.1362 0 1287200 -389.1362 -389.1362 -0.025049859 0.18750087 -0.095654367 -0.16699608 -389.1362 0 1287300 -389.1362 -389.1362 -0.00013720381 -9.6329522e-05 -0.00034097074 2.5688831e-05 -389.1362 0 1287400 -389.1362 -389.1362 -0.00013681744 -0.00012323684 -0.00013391858 -0.00015329691 -389.1362 0 1287484 -389.1362 -389.1362 -6.7306423e-07 -5.7940903e-07 -6.4021392e-07 -7.9956975e-07 -389.1362 0 Loop time of 0.589934 on 1 procs for 590 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 = -389.131047645 -389.136197122 -389.136197122 Force two-norm initial, final = 0.664373 1.54876e-09 Force max component initial, final = 0.559799 9.66257e-10 Final line search alpha, max atom move = 1 9.66257e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49382 | 0.49382 | 0.49382 | 0.0 | 83.71 Neigh | 0.03167 | 0.03167 | 0.03167 | 0.0 | 5.37 Comm | 0.016803 | 0.016803 | 0.016803 | 0.0 | 2.85 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.09 Other | | 0.047 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 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 : 1287484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287484 -389.18661 -389.18661 -255.55094 -235.2487 -52.180453 -479.22365 -389.18661 0 1287500 -389.19041 -389.19041 64.785305 67.627525 66.550486 60.177904 -389.19041 0 1287600 -389.19151 -389.19151 3.0227076 10.736095 -13.53184 11.863868 -389.19151 0 1287700 -389.19155 -389.19155 -1.5126607 -1.5532177 -2.1983847 -0.78637969 -389.19155 0 1287800 -389.19155 -389.19155 0.27852311 0.28598129 0.30808767 0.24150037 -389.19155 0 1287900 -389.19155 -389.19155 -0.0011869694 -0.0025327045 0.0026316645 -0.0036598682 -389.19155 0 1287934 -389.19155 -389.19155 -0.0030850778 -0.0015112877 -0.0098674649 0.0021235191 -389.19155 0 Loop time of 0.501434 on 1 procs for 450 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 = -389.186605985 -389.191549037 -389.191549037 Force two-norm initial, final = 0.668389 1.25388e-05 Force max component initial, final = 0.57876 1.19083e-05 Final line search alpha, max atom move = 1 1.19083e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3919 | 0.3919 | 0.3919 | 0.0 | 78.16 Neigh | 0.055237 | 0.055237 | 0.055237 | 0.0 | 11.02 Comm | 0.015556 | 0.015556 | 0.015556 | 0.0 | 3.10 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.09 Other | | 0.03821 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287934 -389.24734 -389.24734 -237.14903 -194.79682 -53.107463 -463.5428 -389.24734 0 1288000 -389.25139 -389.25139 -1.8580988 -6.6252307 -1.182165 2.2330992 -389.25139 0 1288100 -389.25143 -389.25143 2.4161673 0.21658032 5.5746397 1.457282 -389.25143 0 1288200 -389.25144 -389.25144 2.1526624 0.21665284 2.8101629 3.4311715 -389.25144 0 1288300 -389.25145 -389.25145 0.25663672 0.19251185 -2.8894972 3.4668955 -389.25145 0 1288400 -389.25145 -389.25145 -0.27869136 -0.33311859 -0.27239551 -0.23056 -389.25145 0 1288500 -389.25145 -389.25145 -0.0016528269 -0.0027954831 -0.0015865035 -0.00057649417 -389.25145 0 1288600 -389.25145 -389.25145 5.8567584e-05 6.1954256e-05 5.1015935e-05 6.2732563e-05 -389.25145 0 1288621 -389.25145 -389.25145 5.8031891e-05 6.2179874e-05 -1.4544254e-06 0.00011337023 -389.25145 0 Loop time of 0.737914 on 1 procs for 687 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247341977 -389.25144683 -389.25144683 Force two-norm initial, final = 0.629503 1.62057e-07 Force max component initial, final = 0.559506 1.36855e-07 Final line search alpha, max atom move = 1 1.36855e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60783 | 0.60783 | 0.60783 | 0.0 | 82.37 Neigh | 0.046608 | 0.046608 | 0.046608 | 0.0 | 6.32 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 3.06 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.09 Other | | 0.06007 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 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 : 1288621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288621 -389.30654 -389.30654 -206.36188 -149.19588 -49.17216 -420.71759 -389.30654 0 1288700 -389.30942 -389.30942 -1.2324409 2.2038309 -3.3422002 -2.5589533 -389.30942 0 1288800 -389.3095 -389.3095 -0.38410248 -0.21418514 -0.55113068 -0.38699161 -389.3095 0 1288900 -389.3095 -389.3095 -0.86834682 -1.3914553 -0.6209155 -0.59266963 -389.3095 0 1289000 -389.3095 -389.3095 0.8018768 0.3528025 -2.8962877 4.9491156 -389.3095 0 1289100 -389.3095 -389.3095 0.55317459 1.0106055 0.64774214 0.0011761243 -389.3095 0 1289200 -389.3095 -389.3095 0.27594411 0.21740365 0.36059003 0.24983864 -389.3095 0 1289300 -389.3095 -389.3095 0.12498142 0.10207279 0.087199214 0.18567226 -389.3095 0 1289400 -389.3095 -389.3095 -0.0015141563 -0.0005138199 -0.0021177425 -0.0019109064 -389.3095 0 1289500 -389.3095 -389.3095 0.00023261951 0.00020683777 0.00023905358 0.0002519672 -389.3095 0 1289537 -389.3095 -389.3095 -1.2234338e-05 -0.00015217275 0.0001082174 7.25234e-06 -389.3095 0 Loop time of 0.949457 on 1 procs for 916 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306538039 -389.309504503 -389.309504503 Force two-norm initial, final = 0.557972 2.27798e-07 Force max component initial, final = 0.507566 1.83505e-07 Final line search alpha, max atom move = 1 1.83505e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8075 | 0.8075 | 0.8075 | 0.0 | 85.05 Neigh | 0.03595 | 0.03595 | 0.03595 | 0.0 | 3.79 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.82 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.10 Other | | 0.0781 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 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 : 1289537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289537 -389.35724 -389.35724 -167.39914 -105.23232 -40.340336 -356.62476 -389.35724 0 1289600 -389.35901 -389.35901 -40.773225 -42.756489 -60.422083 -19.141104 -389.35901 0 1289700 -389.35907 -389.35907 -0.41623267 -1.1969007 -0.60991841 0.55812109 -389.35907 0 1289800 -389.35907 -389.35907 -0.91518251 -0.91353528 -1.5973095 -0.23470274 -389.35907 0 1289900 -389.35907 -389.35907 0.44572195 0.44437287 0.43842826 0.45436473 -389.35907 0 1290000 -389.35907 -389.35907 -0.014314905 -0.0021483338 -0.018898757 -0.021897623 -389.35907 0 1290100 -389.35907 -389.35907 0.0036626369 0.0031809679 0.0042714966 0.0035354462 -389.35907 0 1290200 -389.35907 -389.35907 4.7514613e-07 -2.7063952e-06 1.0835786e-06 3.048255e-06 -389.35907 0 1290300 -389.35907 -389.35907 -8.0460068e-08 -1.3921227e-07 -7.2437539e-08 -2.9730397e-08 -389.35907 0 1290400 -389.35907 -389.35907 -1.5720623e-08 -1.9330687e-08 -6.1581467e-09 -2.1673035e-08 -389.35907 0 1290430 -389.35907 -389.35907 -9.6649058e-09 -1.6374877e-08 -1.123941e-08 -1.3804308e-09 -389.35907 0 Loop time of 0.941192 on 1 procs for 893 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.357238086 -389.35906785 -389.35906785 Force two-norm initial, final = 0.462866 2.83745e-11 Force max component initial, final = 0.43007 1.97398e-11 Final line search alpha, max atom move = 1 1.97398e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80521 | 0.80521 | 0.80521 | 0.0 | 85.55 Neigh | 0.030348 | 0.030348 | 0.030348 | 0.0 | 3.22 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.81 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.09 Other | | 0.07813 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1290430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290430 -389.39354 -389.39354 -124.90549 -69.144487 -27.686537 -277.88545 -389.39354 0 1290500 -389.39443 -389.39443 1.5191711 6.6423895 1.810509 -3.8953853 -389.39443 0 1290600 -389.39445 -389.39445 -0.78617192 -1.0410944 -1.427847 0.11042568 -389.39445 0 1290700 -389.39445 -389.39445 -0.64951384 -0.31013253 -0.62731488 -1.0110941 -389.39445 0 1290800 -389.39445 -389.39445 0.52422198 0.52134185 0.25354945 0.79777463 -389.39445 0 1290900 -389.39445 -389.39445 -6.9336807e-05 -5.035375e-05 0.00010911357 -0.00026677025 -389.39445 0 1291000 -389.39445 -389.39445 -0.00010725466 -0.00010909883 -0.00010848973 -0.00010417543 -389.39445 0 1291100 -389.39445 -389.39445 1.8899292e-07 2.014789e-07 -2.6140517e-07 6.2690502e-07 -389.39445 0 1291118 -389.39445 -389.39445 -4.0958553e-08 2.9593935e-07 -7.8762897e-08 -3.4005211e-07 -389.39445 0 Loop time of 0.692211 on 1 procs for 688 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.393544905 -389.394450214 -389.394450214 Force two-norm initial, final = 0.353688 5.58934e-10 Force max component initial, final = 0.335011 4.10008e-10 Final line search alpha, max atom move = 1 4.10008e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58346 | 0.58346 | 0.58346 | 0.0 | 84.29 Neigh | 0.033893 | 0.033893 | 0.033893 | 0.0 | 4.90 Comm | 0.019376 | 0.019376 | 0.019376 | 0.0 | 2.80 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.09 Other | | 0.05468 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 72 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 : 1291118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291118 -389.41144 -389.41144 -81.250666 -43.000209 -13.167336 -187.58445 -389.41144 0 1291200 -389.41172 -389.41172 1.6129638 0.59451176 -1.0309056 5.2752853 -389.41172 0 1291300 -389.41172 -389.41172 2.0989232 0.93384113 0.64781437 4.7151141 -389.41172 0 1291400 -389.41173 -389.41173 1.1882411 -0.93560098 0.55096457 3.9493599 -389.41173 0 1291500 -389.41173 -389.41173 -1.7146946 -3.113471 -0.17573192 -1.8548811 -389.41173 0 1291600 -389.41173 -389.41173 -0.10723186 0.1126876 -0.090573646 -0.34380953 -389.41173 0 1291700 -389.41173 -389.41173 -0.23618664 -0.23169958 -0.19223737 -0.28462298 -389.41173 0 1291800 -389.41173 -389.41173 -0.0096436955 -0.022985282 -0.0069729572 0.001027153 -389.41173 0 1291900 -389.41173 -389.41173 -0.0095256144 -0.016154205 -0.010903275 -0.0015193637 -389.41173 0 1292000 -389.41173 -389.41173 -1.7906233e-07 1.351242e-07 -4.4935609e-08 -6.2737558e-07 -389.41173 0 1292100 -389.41173 -389.41173 -5.1821657e-08 6.7856589e-09 -1.2780311e-07 -3.4447519e-08 -389.41173 0 1292153 -389.41173 -389.41173 1.9247692e-09 3.1021391e-09 1.6720879e-09 1.0000807e-09 -389.41173 0 Loop time of 1.0896 on 1 procs for 1035 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411437641 -389.411731834 -389.411731834 Force two-norm initial, final = 0.234805 1.12301e-11 Force max component initial, final = 0.226097 3.73835e-12 Final line search alpha, max atom move = 1 3.73835e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9352 | 0.9352 | 0.9352 | 0.0 | 85.83 Neigh | 0.029917 | 0.029917 | 0.029917 | 0.0 | 2.75 Comm | 0.030973 | 0.030973 | 0.030973 | 0.0 | 2.84 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.09 Other | | 0.09229 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1292153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292153 -389.40898 -389.40898 -34.700857 -18.857164 1.6871536 -86.932562 -389.40898 0 1292200 -389.40902 -389.40902 1.037511 0.030303605 2.7572538 0.32497558 -389.40902 0 1292300 -389.40902 -389.40902 -0.20746725 -0.1847643 -0.25939386 -0.17824358 -389.40902 0 1292400 -389.40902 -389.40902 -0.06263697 -0.10923603 -0.023140449 -0.05553443 -389.40902 0 1292500 -389.40902 -389.40902 -0.054658732 0.0097602385 0.015301686 -0.18903812 -389.40902 0 1292600 -389.40902 -389.40902 -3.8552445e-05 -0.00026579767 5.5958837e-05 9.41815e-05 -389.40902 0 1292700 -389.40902 -389.40902 9.8217302e-06 1.0987684e-05 6.9295736e-05 -5.081823e-05 -389.40902 0 1292800 -389.40902 -389.40902 -3.5870946e-08 -1.2101379e-06 6.7222324e-07 4.3030187e-07 -389.40902 0 1292900 -389.40902 -389.40902 -4.051901e-09 6.2239611e-10 3.8042152e-09 -1.6582314e-08 -389.40902 0 1292984 -389.40902 -389.40902 -1.123168e-08 -1.1201666e-08 -8.9284276e-09 -1.3564947e-08 -389.40902 0 Loop time of 0.835325 on 1 procs for 831 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408980491 -389.409024552 -389.409024552 Force two-norm initial, final = 0.108393 2.7921e-11 Force max component initial, final = 0.104766 1.63485e-11 Final line search alpha, max atom move = 1 1.63485e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72821 | 0.72821 | 0.72821 | 0.0 | 87.18 Neigh | 0.012085 | 0.012085 | 0.012085 | 0.0 | 1.45 Comm | 0.022378 | 0.022378 | 0.022378 | 0.0 | 2.68 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.10 Other | | 0.07167 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1292984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292984 -389.38647 -389.38647 14.171775 9.3198029 15.478959 17.716562 -389.38647 0 1293000 -389.38664 -389.38664 -1.3016214 -0.16274805 -1.8239348 -1.9181815 -389.38664 0 1293100 -389.38665 -389.38665 0.10315429 0.13234185 0.098259376 0.078861647 -389.38665 0 1293200 -389.38665 -389.38665 -5.0901881e-05 -0.00019913372 -2.1705988e-06 4.8598676e-05 -389.38665 0 1293300 -389.38665 -389.38665 -1.3628521e-06 -6.3260223e-06 -1.7380952e-05 1.9618418e-05 -389.38665 0 1293400 -389.38665 -389.38665 -3.3449866e-09 1.3440856e-07 -1.1553452e-07 -2.8909005e-08 -389.38665 0 1293472 -389.38665 -389.38665 -2.4989565e-09 -8.5685804e-10 -7.8417628e-10 -5.8558353e-09 -389.38665 0 Loop time of 0.477247 on 1 procs for 488 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386469692 -389.38664554 -389.38664554 Force two-norm initial, final = 0.0573873 7.63867e-12 Force max component initial, final = 0.0213499 7.05681e-12 Final line search alpha, max atom move = 1 7.05681e-12 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41605 | 0.41605 | 0.41605 | 0.0 | 87.18 Neigh | 0.0071242 | 0.0071242 | 0.0071242 | 0.0 | 1.49 Comm | 0.012848 | 0.012848 | 0.012848 | 0.0 | 2.69 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.04063 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1293472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293472 -389.3466 -389.3466 62.120943 40.330037 26.659599 119.37319 -389.3466 0 1293500 -389.34722 -389.34722 9.1942046 6.549452 1.6093034 19.423858 -389.34722 0 1293600 -389.34725 -389.34725 0.00049506193 -0.074704224 -0.019674706 0.095864115 -389.34725 0 1293700 -389.34725 -389.34725 0.031317709 0.13066597 0.033635111 -0.070347954 -389.34725 0 1293800 -389.34725 -389.34725 0.0069279804 0.026253975 -0.0058120873 0.00034205325 -389.34725 0 1293900 -389.34725 -389.34725 0.064480939 0.066490384 0.060250798 0.066701633 -389.34725 0 1294000 -389.34725 -389.34725 -0.0019071089 -0.0020556305 -0.0019638305 -0.0017018656 -389.34725 0 1294100 -389.34725 -389.34725 8.7035064e-06 -3.6514801e-05 2.8922683e-05 3.3702636e-05 -389.34725 0 1294200 -389.34725 -389.34725 -1.2619669e-06 -1.0267209e-05 -1.7704052e-05 2.418536e-05 -389.34725 0 1294300 -389.34725 -389.34725 -2.3788924e-10 1.8653435e-09 2.9931829e-08 -3.251084e-08 -389.34725 0 1294311 -389.34725 -389.34725 -2.6540269e-08 -1.4864304e-08 -6.0598308e-08 -4.1581959e-09 -389.34725 0 Loop time of 0.872413 on 1 procs for 839 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346599058 -389.347254345 -389.347254345 Force two-norm initial, final = 0.175682 7.59661e-11 Force max component initial, final = 0.143859 7.30379e-11 Final line search alpha, max atom move = 1 7.30379e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75078 | 0.75078 | 0.75078 | 0.0 | 86.06 Neigh | 0.023506 | 0.023506 | 0.023506 | 0.0 | 2.69 Comm | 0.024549 | 0.024549 | 0.024549 | 0.0 | 2.81 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.10 Other | | 0.07254 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1294311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294311 -389.29413 -389.29413 109.24656 77.793694 34.98847 214.95751 -389.29413 0 1294400 -389.29553 -389.29553 -2.9432587 2.0633307 -8.6972379 -2.1958688 -389.29553 0 1294500 -389.29553 -389.29553 -1.817224 -1.5149937 -3.0355333 -0.90114504 -389.29553 0 1294600 -389.29554 -389.29554 -1.1212936 0.066100788 -1.6215041 -1.8084774 -389.29554 0 1294700 -389.29554 -389.29554 -1.2709188 -3.286666 0.5344183 -1.0605087 -389.29554 0 1294800 -389.29554 -389.29554 -0.60443824 -0.11860015 -1.0098279 -0.68488667 -389.29554 0 1294900 -389.29554 -389.29554 -0.29647491 -0.51454911 -0.17230613 -0.20256949 -389.29554 0 1295000 -389.29554 -389.29554 -0.18888167 -0.064186563 -0.24464649 -0.25781195 -389.29554 0 1295100 -389.29554 -389.29554 -0.036719385 -0.040364143 -0.020071342 -0.049722669 -389.29554 0 1295200 -389.29554 -389.29554 -0.00049111015 -0.0004391741 -0.0004936657 -0.00054049064 -389.29554 0 1295300 -389.29554 -389.29554 -2.8083894e-07 -3.2096562e-07 -7.3490153e-07 2.1335034e-07 -389.29554 0 1295400 -389.29554 -389.29554 -9.9893932e-10 -1.7763472e-09 -2.0308891e-09 8.104184e-10 -389.29554 0 1295404 -389.29554 -389.29554 -1.0403121e-08 -1.1033722e-08 -1.1468068e-08 -8.7075723e-09 -389.29554 0 Loop time of 1.08306 on 1 procs for 1093 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294129391 -389.29553921 -389.29553921 Force two-norm initial, final = 0.300093 2.57056e-11 Force max component initial, final = 0.259083 1.38259e-11 Final line search alpha, max atom move = 1 1.38259e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93207 | 0.93207 | 0.93207 | 0.0 | 86.06 Neigh | 0.03123 | 0.03123 | 0.03123 | 0.0 | 2.88 Comm | 0.029701 | 0.029701 | 0.029701 | 0.0 | 2.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.10 Other | | 0.08879 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1295404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295404 -389.2352 -389.2352 154.18267 121.92003 40.116504 300.51148 -389.2352 0 1295500 -389.23749 -389.23749 -0.10124135 1.4977297 1.5914904 -3.3929441 -389.23749 0 1295600 -389.23752 -389.23752 0.32693221 0.31277472 0.3386747 0.3293472 -389.23752 0 1295700 -389.23752 -389.23752 0.027427631 0.021542591 0.039907017 0.020833285 -389.23752 0 1295800 -389.23752 -389.23752 -0.0014978167 -0.001503081 -0.0014373384 -0.0015530305 -389.23752 0 1295808 -389.23752 -389.23752 -3.8595082e-05 0.00048482361 0.00037620631 -0.00097681516 -389.23752 0 Loop time of 0.43908 on 1 procs for 404 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 = -389.235195818 -389.237524279 -389.237524279 Force two-norm initial, final = 0.415812 1.41415e-06 Force max component initial, final = 0.362281 1.17749e-06 Final line search alpha, max atom move = 1 1.17749e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34997 | 0.34997 | 0.34997 | 0.0 | 79.71 Neigh | 0.041178 | 0.041178 | 0.041178 | 0.0 | 9.38 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 3.04 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03412 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 85 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 : 1295808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295808 -389.17648 -389.17648 191.93199 166.04214 41.272065 368.48176 -389.17648 0 1295900 -389.1796 -389.1796 3.6483424 14.83787 -13.903588 10.010745 -389.1796 0 1296000 -389.1797 -389.1797 3.833501 4.1094701 5.1415326 2.2495004 -389.1797 0 1296100 -389.1797 -389.1797 0.48410443 0.020301465 1.1093055 0.32270633 -389.1797 0 1296200 -389.17971 -389.17971 0.036893534 0.060441312 0.14310252 -0.092863227 -389.17971 0 1296300 -389.17971 -389.17971 0.088253062 0.028602147 0.20329796 0.032859077 -389.17971 0 1296400 -389.17971 -389.17971 0.16836008 0.16185472 0.19763741 0.14558811 -389.17971 0 1296500 -389.17971 -389.17971 0.19573692 0.045039023 0.10042903 0.44174271 -389.17971 0 1296600 -389.17971 -389.17971 -0.0023764494 -0.0061850534 0.00045982286 -0.0014041177 -389.17971 0 1296700 -389.17971 -389.17971 -0.011870487 -0.013089435 -0.0099937411 -0.012528285 -389.17971 0 1296769 -389.17971 -389.17971 -3.8432004e-05 0.00014921303 -0.00038873569 0.00012422665 -389.17971 0 Loop time of 1.03236 on 1 procs for 961 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176484871 -389.179705125 -389.179705125 Force two-norm initial, final = 0.511186 5.31821e-07 Force max component initial, final = 0.444367 4.69067e-07 Final line search alpha, max atom move = 1 4.69067e-07 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85509 | 0.85509 | 0.85509 | 0.0 | 82.83 Neigh | 0.063138 | 0.063138 | 0.063138 | 0.0 | 6.12 Comm | 0.029793 | 0.029793 | 0.029793 | 0.0 | 2.89 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.09 Other | | 0.08318 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 137 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296769 -389.12416 -389.12416 217.61628 202.89295 38.60466 411.35122 -389.12416 0 1296800 -389.12757 -389.12757 -6.6372212 -5.4927095 -8.6539845 -5.7649696 -389.12757 0 1296900 -389.12797 -389.12797 -1.6621674 -9.6160964 6.718228 -2.0886339 -389.12797 0 1297000 -389.12798 -389.12798 -1.4875644 -2.8313983 -2.2902908 0.65899586 -389.12798 0 1297100 -389.12798 -389.12798 -0.53622153 -0.63105577 -0.95345442 -0.024154415 -389.12798 0 1297200 -389.12798 -389.12798 -0.17642391 -0.17702089 -0.19796835 -0.15428248 -389.12798 0 1297300 -389.12798 -389.12798 -0.002227661 -0.006490744 -0.00090861562 0.00071637655 -389.12798 0 1297400 -389.12798 -389.12798 -0.0003253337 -0.00038295936 -0.00026159294 -0.00033144881 -389.12798 0 1297500 -389.12798 -389.12798 2.7956739e-06 2.8151812e-06 2.8265882e-06 2.7452525e-06 -389.12798 0 1297600 -389.12798 -389.12798 1.4189398e-08 2.562871e-08 -6.0835464e-09 2.3023031e-08 -389.12798 0 1297607 -389.12798 -389.12798 -9.6085027e-08 5.7228401e-08 -1.8554504e-07 -1.5993844e-07 -389.12798 0 Loop time of 0.847796 on 1 procs for 838 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124159103 -389.127984494 -389.127984494 Force two-norm initial, final = 0.574697 3.0559e-10 Force max component initial, final = 0.496278 2.24015e-10 Final line search alpha, max atom move = 1 2.24015e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72967 | 0.72967 | 0.72967 | 0.0 | 86.07 Neigh | 0.023047 | 0.023047 | 0.023047 | 0.0 | 2.72 Comm | 0.023501 | 0.023501 | 0.023501 | 0.0 | 2.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.11 Other | | 0.07052 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 53 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 : 1297607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297607 -389.08268 -389.08268 226.85911 224.86086 33.10799 422.60848 -389.08268 0 1297700 -389.08651 -389.08651 -13.261339 -18.240746 -8.3134425 -13.229827 -389.08651 0 1297800 -389.08655 -389.08655 1.2742739 1.7316787 4.6985747 -2.6074318 -389.08655 0 1297900 -389.08655 -389.08655 2.8077647 1.2006673 3.6051926 3.6174344 -389.08655 0 1298000 -389.08656 -389.08656 -1.9140252 -1.7471878 -2.774956 -1.2199318 -389.08656 0 1298100 -389.08656 -389.08656 0.1250698 0.15223609 0.17572308 0.047250235 -389.08656 0 1298200 -389.08656 -389.08656 -0.04519506 -0.034087364 -0.017959453 -0.083538364 -389.08656 0 1298288 -389.08656 -389.08656 0.038034167 0.042443759 0.036373354 0.035285389 -389.08656 0 Loop time of 0.677513 on 1 procs for 681 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082676361 -389.08655702 -389.08655702 Force two-norm initial, final = 0.595615 8.09731e-05 Force max component initial, final = 0.51012 5.12529e-05 Final line search alpha, max atom move = 1 5.12529e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57237 | 0.57237 | 0.57237 | 0.0 | 84.48 Neigh | 0.029199 | 0.029199 | 0.029199 | 0.0 | 4.31 Comm | 0.019344 | 0.019344 | 0.019344 | 0.0 | 2.86 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.09 Other | | 0.05586 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1298288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298288 -389.05388 -389.05388 216.53272 225.05846 26.1916 398.34811 -389.05388 0 1298300 -389.05597 -389.05597 -0.38342929 -2.9222743 -8.4645609 10.236547 -389.05597 0 1298400 -389.05714 -389.05714 -3.7988778 -7.1366988 -0.16036926 -4.0995652 -389.05714 0 1298500 -389.05715 -389.05715 -1.7396104 1.2001108 -3.756121 -2.6628211 -389.05715 0 1298600 -389.05715 -389.05715 -0.79452863 -2.5911519 -0.04473096 0.25229701 -389.05715 0 1298700 -389.05715 -389.05715 -0.025390569 0.14425689 0.017561314 -0.23798991 -389.05715 0 1298792 -389.05715 -389.05715 -7.5593787e-05 0.0013201211 -0.0011525236 -0.0003943789 -389.05715 0 Loop time of 0.537353 on 1 procs for 504 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053879105 -389.057149535 -389.057149535 Force two-norm initial, final = 0.566155 2.21123e-06 Force max component initial, final = 0.481103 1.59494e-06 Final line search alpha, max atom move = 1 1.59494e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44175 | 0.44175 | 0.44175 | 0.0 | 82.21 Neigh | 0.036963 | 0.036963 | 0.036963 | 0.0 | 6.88 Comm | 0.015619 | 0.015619 | 0.015619 | 0.0 | 2.91 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.09 Other | | 0.04243 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 77 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 : 1298792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298792 -389.03689 -389.03689 185.632 199.05004 18.890301 338.95565 -389.03689 0 1298800 -389.03795 -389.03795 -62.414477 -66.692904 -47.94472 -72.605807 -389.03795 0 1298900 -389.03903 -389.03903 2.3509033 4.5759996 -18.792198 21.268909 -389.03903 0 1299000 -389.03906 -389.03906 -0.9046793 -0.86711492 -0.78854898 -1.058374 -389.03906 0 1299100 -389.03907 -389.03907 -1.4930438 -1.4497181 -1.8704213 -1.1589919 -389.03907 0 1299200 -389.03907 -389.03907 0.044601952 0.47308718 0.020221715 -0.35950303 -389.03907 0 1299300 -389.03907 -389.03907 -0.31492775 -0.23870512 -0.58776932 -0.1183088 -389.03907 0 1299400 -389.03907 -389.03907 -0.0006196237 -0.00024923444 -0.001501776 -0.00010786068 -389.03907 0 1299500 -389.03907 -389.03907 3.0731836e-07 1.9640909e-05 -2.7786073e-05 9.0671186e-06 -389.03907 0 1299600 -389.03907 -389.03907 -1.3400191e-07 -1.4069987e-07 -9.6530075e-08 -1.647758e-07 -389.03907 0 1299667 -389.03907 -389.03907 -3.2683195e-09 -1.0318369e-08 7.3494311e-09 -6.8360204e-09 -389.03907 0 Loop time of 0.91844 on 1 procs for 875 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036894538 -389.03906793 -389.03906793 Force two-norm initial, final = 0.484193 2.27263e-11 Force max component initial, final = 0.409593 1.24723e-11 Final line search alpha, max atom move = 1 1.24723e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77289 | 0.77289 | 0.77289 | 0.0 | 84.15 Neigh | 0.043011 | 0.043011 | 0.043011 | 0.0 | 4.68 Comm | 0.026055 | 0.026055 | 0.026055 | 0.0 | 2.84 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.09 Other | | 0.07547 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 96 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 : 1299667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299667 -389.02914 -389.02914 137.79701 148.53487 12.173456 252.6827 -389.02914 0 1299700 -389.03 -389.03 31.964117 34.466068 33.135146 28.291137 -389.03 0 1299800 -389.03017 -389.03017 -6.7766115 -12.830924 -2.018052 -5.480858 -389.03017 0 1299900 -389.03017 -389.03017 0.081661022 0.024031059 0.10354447 0.11740753 -389.03017 0 1300000 -389.03017 -389.03017 0.0093476455 0.032414052 -0.0062238701 0.0018527549 -389.03017 0 1300100 -389.03017 -389.03017 2.4331567e-05 0.00040496451 -0.00028655893 -4.5410878e-05 -389.03017 0 1300200 -389.03017 -389.03017 -3.607283e-07 -2.3040494e-06 4.8527232e-06 -3.6308587e-06 -389.03017 0 1300300 -389.03017 -389.03017 2.3320105e-08 2.7456688e-08 3.4805773e-09 3.902305e-08 -389.03017 0 1300320 -389.03017 -389.03017 -1.1050701e-08 -1.181916e-08 -6.2706738e-09 -1.5062269e-08 -389.03017 0 Loop time of 0.648045 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 = -389.029137415 -389.030170998 -389.030170998 Force two-norm initial, final = 0.359382 2.61589e-11 Force max component initial, final = 0.305481 1.82088e-11 Final line search alpha, max atom move = 1 1.82088e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54562 | 0.54562 | 0.54562 | 0.0 | 84.20 Neigh | 0.032095 | 0.032095 | 0.032095 | 0.0 | 4.95 Comm | 0.018451 | 0.018451 | 0.018451 | 0.0 | 2.85 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.05113 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 77 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 : 1300320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300320 -389.02802 -389.02802 80.373352 81.262051 6.4923395 153.36567 -389.02802 0 1300400 -389.02827 -389.02827 10.039692 7.3752552 6.6318441 16.111978 -389.02827 0 1300500 -389.02828 -389.02828 -0.36592451 -0.093442172 -1.4549861 0.45065473 -389.02828 0 1300600 -389.02828 -389.02828 -0.070458224 -0.021382029 0.038796962 -0.2287896 -389.02828 0 1300700 -389.02828 -389.02828 -0.14911694 -0.27924219 -0.072281118 -0.095827516 -389.02828 0 1300800 -389.02828 -389.02828 -0.00044458142 -0.00041380714 -0.00010346425 -0.00081647287 -389.02828 0 1300900 -389.02828 -389.02828 0.00010949441 0.00010273937 4.4153794e-05 0.00018159005 -389.02828 0 1301000 -389.02828 -389.02828 -1.0726193e-06 -1.7111623e-06 -8.7616103e-07 -6.3053463e-07 -389.02828 0 1301068 -389.02828 -389.02828 2.712033e-08 1.744118e-08 2.3910151e-08 4.000966e-08 -389.02828 0 Loop time of 0.758004 on 1 procs for 748 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028020548 -389.028279786 -389.028279786 Force two-norm initial, final = 0.211429 1.50133e-10 Force max component initial, final = 0.185472 4.8384e-11 Final line search alpha, max atom move = 1 4.8384e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64885 | 0.64885 | 0.64885 | 0.0 | 85.60 Neigh | 0.023019 | 0.023019 | 0.023019 | 0.0 | 3.04 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 2.76 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.10 Other | | 0.06433 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1301068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301068 -389.03206 -389.03206 18.338047 4.9869468 1.6253724 48.401821 -389.03206 0 1301100 -389.03209 -389.03209 -1.2459237 0.39098483 -2.5527951 -1.5759609 -389.03209 0 1301181 -389.03209 -389.03209 0.075868228 0.073084021 0.062555311 0.091965351 -389.03209 0 Loop time of 0.117159 on 1 procs for 113 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032062705 -389.032087532 -389.032087532 Force two-norm initial, final = 0.0612753 0.000164875 Force max component initial, final = 0.0585447 0.000111234 Final line search alpha, max atom move = 1 0.000111234 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099306 | 0.099306 | 0.099306 | 0.0 | 84.76 Neigh | 0.0047193 | 0.0047193 | 0.0047193 | 0.0 | 4.03 Comm | 0.0033441 | 0.0033441 | 0.0033441 | 0.0 | 2.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.10 Other | | 0.00966 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 12 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 : 1301181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301181 -389.04113 -389.04113 -42.520164 -69.955764 -1.3692661 -56.235463 -389.04113 0 1301200 -389.04143 -389.04143 2.7634289 1.9936602 3.5385407 2.7580858 -389.04143 0 1301300 -389.04147 -389.04147 -0.1455815 -0.18008829 -0.40472819 0.14807199 -389.04147 0 1301400 -389.04147 -389.04147 0.078264111 0.07751106 0.12061427 0.036667006 -389.04147 0 1301500 -389.04147 -389.04147 8.4434985e-06 5.0449357e-06 -0.00035807599 0.00037836155 -389.04147 0 1301600 -389.04147 -389.04147 1.7070061e-07 1.6944024e-07 1.4570053e-07 1.9696107e-07 -389.04147 0 1301700 -389.04147 -389.04147 2.5037023e-09 1.3617933e-09 2.2083803e-09 3.9409332e-09 -389.04147 0 1301723 -389.04147 -389.04147 5.8984389e-10 7.1777164e-10 1.8506183e-09 -7.9885831e-10 -389.04147 0 Loop time of 0.525788 on 1 procs for 542 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.041132416 -389.041471538 -389.041471538 Force two-norm initial, final = 0.118883 3.40056e-12 Force max component initial, final = 0.0846168 2.23804e-12 Final line search alpha, max atom move = 1 2.23804e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45354 | 0.45354 | 0.45354 | 0.0 | 86.26 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 2.55 Comm | 0.014683 | 0.014683 | 0.014683 | 0.0 | 2.79 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.09 Other | | 0.04358 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1301723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301723 -389.05629 -389.05629 -99.219014 -137.25685 -3.7857455 -156.61444 -389.05629 0 1301800 -389.05734 -389.05734 -5.5004526 -6.9902159 -6.9033911 -2.6077507 -389.05734 0 1301900 -389.05737 -389.05737 -1.0650915 -1.8427834 -1.9505256 0.59803432 -389.05737 0 1302000 -389.05738 -389.05738 0.029262478 0.089171783 0.050095105 -0.051479453 -389.05738 0 1302100 -389.05738 -389.05738 0.00093985439 0.0011176265 0.0010736996 0.00062823702 -389.05738 0 1302200 -389.05738 -389.05738 -6.0816019e-06 -2.4359943e-06 1.441317e-06 -1.7250128e-05 -389.05738 0 1302300 -389.05738 -389.05738 3.0958819e-08 3.7660036e-08 3.3107737e-08 2.2108685e-08 -389.05738 0 1302387 -389.05738 -389.05738 1.2443912e-08 2.8016096e-09 2.0246252e-08 1.4283875e-08 -389.05738 0 Loop time of 0.671943 on 1 procs for 664 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056287309 -389.057380159 -389.057380159 Force two-norm initial, final = 0.264089 3.18094e-11 Force max component initial, final = 0.189412 2.44766e-11 Final line search alpha, max atom move = 1 2.44766e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57341 | 0.57341 | 0.57341 | 0.0 | 85.34 Neigh | 0.020815 | 0.020815 | 0.020815 | 0.0 | 3.10 Comm | 0.019196 | 0.019196 | 0.019196 | 0.0 | 2.86 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05776 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 46 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 : 1302387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302387 -389.07924 -389.07924 -147.48415 -189.60275 -6.8333578 -246.01635 -389.07924 0 1302400 -389.08078 -389.08078 72.667549 146.92202 66.484447 4.5961838 -389.08078 0 1302500 -389.08128 -389.08128 14.726981 0.50938901 12.210884 31.46067 -389.08128 0 1302600 -389.08129 -389.08129 2.2534324 3.1240915 0.18416326 3.4520425 -389.08129 0 1302700 -389.0813 -389.0813 1.5909473 2.6207751 1.8559251 0.29614178 -389.0813 0 1302800 -389.08131 -389.08131 -0.2071405 -0.21332659 -0.26936574 -0.13872918 -389.08131 0 1302900 -389.08131 -389.08131 -0.0093497499 0.023764034 0.070077675 -0.12189096 -389.08131 0 1303000 -389.08131 -389.08131 0.020234055 0.019982281 -0.0042709556 0.044990838 -389.08131 0 1303100 -389.08131 -389.08131 -0.29677426 -0.34047626 -0.3843018 -0.16554473 -389.08131 0 1303142 -389.08131 -389.08131 -0.016308384 -0.023704454 -0.015856997 -0.0093637022 -389.08131 0 Loop time of 0.777653 on 1 procs for 755 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 = -389.079242098 -389.081308802 -389.081308802 Force two-norm initial, final = 0.390426 4.38705e-05 Force max component initial, final = 0.297457 2.86556e-05 Final line search alpha, max atom move = 1 2.86556e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64418 | 0.64418 | 0.64418 | 0.0 | 82.84 Neigh | 0.044391 | 0.044391 | 0.044391 | 0.0 | 5.71 Comm | 0.023683 | 0.023683 | 0.023683 | 0.0 | 3.05 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.06458 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 98 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 : 1303142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303142 -389.1115 -389.1115 -183.88351 -221.45062 -11.34168 -318.85824 -389.1115 0 1303200 -389.11435 -389.11435 2.732125 -3.0845985 -7.273882 18.554855 -389.11435 0 1303300 -389.11446 -389.11446 4.4431064 2.9085163 6.003438 4.4173649 -389.11446 0 1303400 -389.11447 -389.11447 0.095701239 0.53889314 -0.35757142 0.105782 -389.11447 0 1303500 -389.11447 -389.11447 0.0025089506 -0.03313369 0.018735481 0.02192506 -389.11447 0 1303600 -389.11447 -389.11447 -2.8842598e-05 -8.5384572e-05 -0.00018999048 0.00018884726 -389.11447 0 1303700 -389.11447 -389.11447 7.1091694e-06 1.0080501e-05 3.3358041e-06 7.9112029e-06 -389.11447 0 1303800 -389.11447 -389.11447 -3.5117132e-08 -2.0126437e-07 -1.2375621e-07 2.1966919e-07 -389.11447 0 1303900 -389.11447 -389.11447 -1.2258498e-09 4.88694e-10 -1.9988424e-10 -3.9663592e-09 -389.11447 0 1303918 -389.11447 -389.11447 -1.3745421e-08 -2.4307059e-08 -1.1984201e-08 -4.9450043e-09 -389.11447 0 Loop time of 0.805612 on 1 procs for 776 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 = -389.111502503 -389.114466969 -389.114466969 Force two-norm initial, final = 0.486457 3.35141e-11 Force max component initial, final = 0.385385 2.93715e-11 Final line search alpha, max atom move = 1 2.93715e-11 Iterations, force evaluations = 776 1551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67995 | 0.67995 | 0.67995 | 0.0 | 84.40 Neigh | 0.033757 | 0.033757 | 0.033757 | 0.0 | 4.19 Comm | 0.023463 | 0.023463 | 0.023463 | 0.0 | 2.91 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.06751 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1303918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303918 -389.15333 -389.15333 -205.8262 -229.96621 -17.105067 -370.40731 -389.15333 0 1304000 -389.15675 -389.15675 -0.13057109 -4.1196078 2.6321834 1.0957111 -389.15675 0 1304100 -389.15683 -389.15683 0.82400244 -0.35984211 1.7791585 1.052691 -389.15683 0 1304200 -389.15683 -389.15683 0.59626388 1.4003147 -0.099285211 0.4877621 -389.15683 0 1304300 -389.15683 -389.15683 -0.070496186 -0.56960991 0.8544279 -0.49630655 -389.15683 0 1304400 -389.15683 -389.15683 -0.0032315664 -0.0019641058 -0.0032713001 -0.0044592932 -389.15683 0 1304500 -389.15683 -389.15683 -0.00067433824 0.0037416479 -0.0084699892 0.0027053266 -389.15683 0 1304600 -389.15683 -389.15683 -4.3213383e-05 -0.0001630913 -0.00030325969 0.00033671084 -389.15683 0 1304700 -389.15683 -389.15683 6.9599156e-09 9.5903928e-08 1.1190505e-07 -1.8692923e-07 -389.15683 0 1304785 -389.15683 -389.15683 -1.0393065e-08 -2.5282357e-08 -1.1211192e-08 5.3143535e-09 -389.15683 0 Loop time of 0.882353 on 1 procs for 867 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.153331662 -389.156833065 -389.156833065 Force two-norm initial, final = 0.545565 3.85954e-11 Force max component initial, final = 0.447491 3.05349e-11 Final line search alpha, max atom move = 1 3.05349e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74762 | 0.74762 | 0.74762 | 0.0 | 84.73 Neigh | 0.036429 | 0.036429 | 0.036429 | 0.0 | 4.13 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 2.88 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.10 Other | | 0.07177 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 86 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 : 1304785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304785 -389.20296 -389.20296 -211.11647 -215.56996 -22.292301 -395.48715 -389.20296 0 1304800 -389.20574 -389.20574 24.6361 23.198573 23.764235 26.94549 -389.20574 0 1304900 -389.20646 -389.20646 1.5055261 -4.3978025 0.50839782 8.4059831 -389.20646 0 1305000 -389.20646 -389.20646 -1.0573044 0.86748632 -1.7050168 -2.3343828 -389.20646 0 1305100 -389.20646 -389.20646 -0.50211423 -1.3067634 -0.46184017 0.26226092 -389.20646 0 1305200 -389.20646 -389.20646 -0.02706214 -0.1817935 -0.074155067 0.17476215 -389.20646 0 1305300 -389.20646 -389.20646 -0.020133806 -0.021619391 -0.018590233 -0.020191794 -389.20646 0 1305400 -389.20646 -389.20646 -0.027558794 -0.0070690729 -0.034848135 -0.040759175 -389.20646 0 1305500 -389.20646 -389.20646 -0.00010026979 0.0065288712 -0.0079726163 0.0011429357 -389.20646 0 1305600 -389.20646 -389.20646 7.0552272e-07 2.7662455e-06 7.2407062e-07 -1.3737479e-06 -389.20646 0 1305700 -389.20646 -389.20646 -6.5989946e-08 -7.2970519e-08 -9.4391799e-08 -3.060752e-08 -389.20646 0 1305719 -389.20646 -389.20646 5.3645622e-08 1.1323301e-07 6.3516881e-08 -1.5813028e-08 -389.20646 0 Loop time of 0.941844 on 1 procs for 934 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 = -389.202958307 -389.206464055 -389.206464055 Force two-norm initial, final = 0.56315 1.58254e-10 Force max component initial, final = 0.477564 1.36688e-10 Final line search alpha, max atom move = 1 1.36688e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80311 | 0.80311 | 0.80311 | 0.0 | 85.27 Neigh | 0.030855 | 0.030855 | 0.030855 | 0.0 | 3.28 Comm | 0.027163 | 0.027163 | 0.027163 | 0.0 | 2.88 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.10 Other | | 0.0796 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1305719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305719 -389.25637 -389.25637 -199.81058 -183.25338 -24.583394 -391.59497 -389.25637 0 1305800 -389.25928 -389.25928 5.929616 -11.482969 25.172108 4.0997089 -389.25928 0 1305900 -389.25938 -389.25938 -0.34297203 -1.0292461 0.28623737 -0.28590735 -389.25938 0 1306000 -389.25938 -389.25938 -0.25646907 0.1111069 -0.31485734 -0.56565676 -389.25938 0 1306100 -389.25938 -389.25938 -0.88921341 -1.8063849 -0.70111634 -0.16013904 -389.25938 0 1306200 -389.25938 -389.25938 -0.019706792 -0.062611144 0.00090147247 0.0025892967 -389.25938 0 1306300 -389.25938 -389.25938 -0.00076276106 0.00058731914 0.00058129932 -0.0034569016 -389.25938 0 1306400 -389.25938 -389.25938 -1.5552299e-05 -6.5293227e-06 -3.4809201e-05 -5.3183718e-06 -389.25938 0 1306500 -389.25938 -389.25938 2.8552368e-08 1.8909746e-07 -4.4227036e-07 3.3883001e-07 -389.25938 0 1306586 -389.25938 -389.25938 4.8834793e-08 7.7202789e-08 6.9332868e-09 6.2368304e-08 -389.25938 0 Loop time of 0.884769 on 1 procs for 867 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256371715 -389.259384852 -389.259384852 Force two-norm initial, final = 0.539923 1.20775e-10 Force max component initial, final = 0.472647 9.31502e-11 Final line search alpha, max atom move = 1 9.31502e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74438 | 0.74438 | 0.74438 | 0.0 | 84.13 Neigh | 0.039406 | 0.039406 | 0.039406 | 0.0 | 4.45 Comm | 0.025785 | 0.025785 | 0.025785 | 0.0 | 2.91 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.13 Other | | 0.07389 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 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 : 1306586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306586 -389.30796 -389.30796 -175.78368 -142.43531 -23.246951 -361.66878 -389.30796 0 1306600 -389.30963 -389.30963 -15.217221 2.422937 123.043 -171.1176 -389.30963 0 1306700 -389.31018 -389.31018 2.5204265 4.6044271 1.896576 1.0602763 -389.31018 0 1306800 -389.31019 -389.31019 0.89652968 1.9301168 -0.4765368 1.2360091 -389.31019 0 1306900 -389.31019 -389.31019 0.68519958 0.47975819 0.069932367 1.5059082 -389.31019 0 1307000 -389.31019 -389.31019 0.0021994835 0.016316467 -0.0058664949 -0.0038515216 -389.31019 0 1307100 -389.31019 -389.31019 -0.0024553829 -0.0012792719 -0.0030778847 -0.0030089922 -389.31019 0 1307200 -389.31019 -389.31019 -9.8276216e-05 -0.00050764126 -0.00040003551 0.00061284813 -389.31019 0 1307300 -389.31019 -389.31019 -0.0013375148 -0.0013730018 -0.0015472256 -0.001092317 -389.31019 0 1307400 -389.31019 -389.31019 -1.3216576e-08 -3.6420654e-09 -1.1349446e-08 -2.4658216e-08 -389.31019 0 1307482 -389.31019 -389.31019 -6.7335288e-10 -2.2116524e-09 -1.8737186e-09 2.0653124e-09 -389.31019 0 Loop time of 0.862198 on 1 procs for 896 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307956606 -389.310186178 -389.310186178 Force two-norm initial, final = 0.484178 8.15801e-12 Force max component initial, final = 0.436347 2.66743e-12 Final line search alpha, max atom move = 1 2.66743e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73553 | 0.73553 | 0.73553 | 0.0 | 85.31 Neigh | 0.030711 | 0.030711 | 0.030711 | 0.0 | 3.56 Comm | 0.024377 | 0.024377 | 0.024377 | 0.0 | 2.83 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.10 Other | | 0.0706 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 75 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 : 1307482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307482 -389.3516 -389.3516 -143.78365 -102.68355 -18.186586 -310.48082 -389.3516 0 1307500 -389.35272 -389.35272 -20.739679 -17.525702 40.552171 -85.245505 -389.35272 0 1307600 -389.35298 -389.35298 -2.6716228 9.442255 -13.011211 -4.4459121 -389.35298 0 1307700 -389.35299 -389.35299 0.77143863 -0.07538194 0.52149245 1.8682054 -389.35299 0 1307800 -389.35299 -389.35299 0.54389182 -0.24967745 0.86300737 1.0183455 -389.35299 0 1307900 -389.35299 -389.35299 -0.0073073892 0.070612095 0.0074418636 -0.099976126 -389.35299 0 1308000 -389.35299 -389.35299 0.00020814816 4.5828533e-05 0.00018424537 0.00039437058 -389.35299 0 1308100 -389.35299 -389.35299 -5.7244757e-07 -2.3475538e-05 8.5613604e-06 1.3196835e-05 -389.35299 0 1308200 -389.35299 -389.35299 -2.9931056e-07 -2.159946e-07 -4.4776048e-07 -2.3417661e-07 -389.35299 0 1308300 -389.35299 -389.35299 3.9084651e-08 4.7468278e-08 4.1064978e-08 2.8720698e-08 -389.35299 0 1308380 -389.35299 -389.35299 -7.8474117e-09 -8.6597792e-09 -6.737613e-09 -8.144843e-09 -389.35299 0 Loop time of 0.887782 on 1 procs for 898 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351598465 -389.352986501 -389.352986501 Force two-norm initial, final = 0.405289 1.80741e-11 Force max component initial, final = 0.374461 1.04412e-11 Final line search alpha, max atom move = 1 1.04412e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76315 | 0.76315 | 0.76315 | 0.0 | 85.96 Neigh | 0.023032 | 0.023032 | 0.023032 | 0.0 | 2.59 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 2.80 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.10 Other | | 0.07563 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1308380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308380 -389.3818 -389.3818 -106.66581 -67.667227 -9.5661653 -242.76403 -389.3818 0 1308400 -389.38234 -389.38234 -31.622297 -39.175237 -11.273156 -44.418498 -389.38234 0 1308500 -389.38247 -389.38247 1.8512864 3.4288595 -0.70426202 2.8292616 -389.38247 0 1308600 -389.38247 -389.38247 0.25639667 0.047052224 0.18131516 0.54082262 -389.38247 0 1308700 -389.38247 -389.38247 0.17248802 0.17361039 0.19951252 0.14434113 -389.38247 0 1308800 -389.38247 -389.38247 -0.1326514 -0.15425589 -0.10694279 -0.13675551 -389.38247 0 1308900 -389.38247 -389.38247 -0.079017913 -0.069065821 -0.10622637 -0.061761549 -389.38247 0 1309000 -389.38247 -389.38247 -0.002075463 -0.0027685741 0.0063395916 -0.0097974065 -389.38247 0 1309100 -389.38247 -389.38247 -0.00016758722 -0.0039953013 0.0036531277 -0.00016058809 -389.38247 0 1309200 -389.38247 -389.38247 -7.7329543e-06 -1.0317197e-05 -4.8743097e-06 -8.0073564e-06 -389.38247 0 1309239 -389.38247 -389.38247 3.3012327e-07 8.4086401e-06 9.0890788e-06 -1.6507349e-05 -389.38247 0 Loop time of 0.850726 on 1 procs for 859 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381800667 -389.38247102 -389.38247102 Force two-norm initial, final = 0.309653 2.4988e-08 Force max component initial, final = 0.292712 1.99058e-08 Final line search alpha, max atom move = 1 1.99058e-08 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73454 | 0.73454 | 0.73454 | 0.0 | 86.34 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 2.30 Comm | 0.02381 | 0.02381 | 0.02381 | 0.0 | 2.80 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.07182 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1309239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309239 -389.39457 -389.39457 -67.289781 -40.730785 1.5450564 -162.68362 -389.39457 0 1309300 -389.39475 -389.39475 -3.5881411 -5.723503 -0.9270534 -4.1138671 -389.39475 0 1309400 -389.39476 -389.39476 -2.55853 -3.1419544 -3.3633864 -1.1702491 -389.39476 0 1309500 -389.39476 -389.39476 -4.465351 -6.1217265 -2.6106686 -4.663658 -389.39476 0 1309600 -389.39477 -389.39477 -0.64199621 -1.5056602 -0.75253086 0.33220245 -389.39477 0 1309700 -389.39477 -389.39477 0.18186143 0.27470083 0.13218774 0.13869572 -389.39477 0 1309800 -389.39477 -389.39477 0.0051860957 0.0050790889 0.0063701174 0.0041090809 -389.39477 0 1309900 -389.39477 -389.39477 0.0003585572 0.0004368447 0.00032512038 0.00031370653 -389.39477 0 1310000 -389.39477 -389.39477 -5.3491752e-07 4.4430863e-05 4.1926275e-05 -8.796189e-05 -389.39477 0 1310100 -389.39477 -389.39477 9.0846127e-09 7.712297e-08 -4.8897203e-08 -9.7192849e-10 -389.39477 0 1310127 -389.39477 -389.39477 1.1872324e-08 1.6912608e-08 7.7089131e-09 1.099545e-08 -389.39477 0 Loop time of 0.894648 on 1 procs for 888 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394572365 -389.394771638 -389.394771638 Force two-norm initial, final = 0.203651 2.64703e-11 Force max component initial, final = 0.196118 2.03855e-11 Final line search alpha, max atom move = 1 2.03855e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77266 | 0.77266 | 0.77266 | 0.0 | 86.36 Neigh | 0.020003 | 0.020003 | 0.020003 | 0.0 | 2.24 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 2.78 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.07608 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1310127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310127 -389.38784 -389.38784 -24.09414 -16.90853 14.549664 -69.923555 -389.38784 0 1310200 -389.38788 -389.38788 -0.82032483 -2.0773759 -0.38431754 0.00071890263 -389.38788 0 1310300 -389.38789 -389.38789 -0.028878036 -0.046656048 -0.026372099 -0.013605961 -389.38789 0 1310386 -389.38789 -389.38789 0.0047416004 0.0064500005 0.0032138237 0.0045609769 -389.38789 0 Loop time of 0.254629 on 1 procs for 259 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3878393 -389.38788509 -389.38788509 Force two-norm initial, final = 0.0912754 1.03894e-05 Force max component initial, final = 0.0842843 7.77444e-06 Final line search alpha, max atom move = 1 7.77444e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22114 | 0.22114 | 0.22114 | 0.0 | 86.85 Neigh | 0.0045893 | 0.0045893 | 0.0045893 | 0.0 | 1.80 Comm | 0.0070531 | 0.0070531 | 0.0070531 | 0.0 | 2.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.11 Other | | 0.02154 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1310386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310386 -389.3616 -389.3616 23.811997 12.317695 28.125273 30.993023 -389.3616 0 1310400 -389.36184 -389.36184 -33.467992 -48.078491 -21.973693 -30.351793 -389.36184 0 1310500 -389.36186 -389.36186 -0.83956016 -1.7709376 -0.56607383 -0.181669 -389.36186 0 1310600 -389.36186 -389.36186 -0.23664927 -0.087671961 -0.074291718 -0.54798412 -389.36186 0 1310700 -389.36186 -389.36186 -0.44265987 -0.41940272 -0.24518276 -0.66339412 -389.36186 0 1310800 -389.36186 -389.36186 0.13776542 0.12960757 0.11748748 0.1662012 -389.36186 0 1310900 -389.36186 -389.36186 -0.02481043 -0.025845464 -0.010854997 -0.03773083 -389.36186 0 1311000 -389.36186 -389.36186 0.0081943779 0.0084533523 0.0046702326 0.011459549 -389.36186 0 1311100 -389.36186 -389.36186 -0.00068015227 -0.0002447926 -0.00028077868 -0.0015148855 -389.36186 0 1311200 -389.36186 -389.36186 -3.3304157e-07 -2.3694831e-07 -4.335928e-07 -3.2858361e-07 -389.36186 0 1311300 -389.36186 -389.36186 -1.0784447e-09 -8.317529e-10 -3.268448e-09 8.6486671e-10 -389.36186 0 1311346 -389.36186 -389.36186 6.4617499e-09 6.0757498e-09 9.3214245e-09 3.9880754e-09 -389.36186 0 Loop time of 0.941287 on 1 procs for 960 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361596331 -389.36186251 -389.36186251 Force two-norm initial, final = 0.0783263 1.50104e-11 Force max component initial, final = 0.037357 1.12356e-11 Final line search alpha, max atom move = 1 1.12356e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82931 | 0.82931 | 0.82931 | 0.0 | 88.10 Neigh | 0.0023661 | 0.0023661 | 0.0023661 | 0.0 | 0.25 Comm | 0.025524 | 0.025524 | 0.025524 | 0.0 | 2.71 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.10 Other | | 0.08291 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1311346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311346 -389.31823 -389.31823 73.925186 47.538144 40.39218 133.84523 -389.31823 0 1311400 -389.31907 -389.31907 0.76298991 -2.2029774 5.4555043 -0.96355723 -389.31907 0 1311500 -389.3191 -389.3191 1.2993563 1.5797617 1.1584928 1.1598146 -389.3191 0 1311600 -389.3191 -389.3191 0.042362262 0.0065055043 0.044795036 0.075786244 -389.3191 0 1311700 -389.3191 -389.3191 -0.025584542 -0.036508436 -0.0046926622 -0.035552527 -389.3191 0 1311800 -389.3191 -389.3191 -0.0045256186 -0.0033284906 -0.0035829996 -0.0066653657 -389.3191 0 1311900 -389.3191 -389.3191 -0.00051447741 0.00049956828 -5.9202609e-05 -0.0019837979 -389.3191 0 1312000 -389.3191 -389.3191 2.8029595e-07 -7.4208617e-07 1.5779427e-06 5.0312805e-09 -389.3191 0 1312100 -389.3191 -389.3191 -7.5140098e-09 -9.6295561e-09 -1.1520581e-08 -1.391892e-09 -389.3191 0 1312127 -389.3191 -389.3191 2.0512879e-09 -2.0509293e-09 1.6009966e-09 6.6037964e-09 -389.3191 0 Loop time of 0.766327 on 1 procs for 781 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318226725 -389.319096971 -389.319096971 Force two-norm initial, final = 0.201132 2.23563e-11 Force max component initial, final = 0.161338 7.96006e-12 Final line search alpha, max atom move = 1 7.96006e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65611 | 0.65611 | 0.65611 | 0.0 | 85.62 Neigh | 0.023147 | 0.023147 | 0.023147 | 0.0 | 3.02 Comm | 0.021543 | 0.021543 | 0.021543 | 0.0 | 2.81 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.09 Other | | 0.06466 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1312127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312127 -389.26243 -389.26243 122.83338 86.623635 49.602455 232.27405 -389.26243 0 1312200 -389.26419 -389.26419 13.315075 10.283407 17.831773 11.830047 -389.26419 0 1312300 -389.26423 -389.26423 0.082543809 -0.18256111 -0.18021218 0.61040472 -389.26423 0 1312400 -389.26423 -389.26423 -0.019144236 -0.022165302 -0.014092576 -0.021174831 -389.26423 0 1312500 -389.26423 -389.26423 0.00015297688 0.00015622744 0.00015536631 0.00014733688 -389.26423 0 1312600 -389.26423 -389.26423 7.9545903e-10 8.6305063e-09 -6.1455306e-09 -9.8598554e-11 -389.26423 0 1312700 -389.26423 -389.26423 -2.4364417e-09 2.1754592e-09 -9.4706621e-09 -1.4122318e-11 -389.26423 0 1312800 -389.26423 -389.26423 -3.5339306e-09 -5.2073806e-09 -5.1932126e-09 -2.0119853e-10 -389.26423 0 1312820 -389.26423 -389.26423 3.1012676e-09 2.9431388e-09 2.6060408e-09 3.7546233e-09 -389.26423 0 Loop time of 0.70604 on 1 procs for 693 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.262429272 -389.264234564 -389.264234564 Force two-norm initial, final = 0.32933 6.63559e-12 Force max component initial, final = 0.280028 4.52629e-12 Final line search alpha, max atom move = 1 4.52629e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60144 | 0.60144 | 0.60144 | 0.0 | 85.18 Neigh | 0.02402 | 0.02402 | 0.02402 | 0.0 | 3.40 Comm | 0.019884 | 0.019884 | 0.019884 | 0.0 | 2.82 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.09 Other | | 0.05991 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1312820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312820 -389.20064 -389.20064 168.97636 131.59865 54.881372 320.44906 -389.20064 0 1312900 -389.20355 -389.20355 4.3789197 -1.5817048 9.3236439 5.39482 -389.20355 0 1313000 -389.20359 -389.20359 -1.1526368 -0.6679464 -1.3256031 -1.4643609 -389.20359 0 1313100 -389.20359 -389.20359 0.035332264 0.037705554 0.053401827 0.014889413 -389.20359 0 1313200 -389.20359 -389.20359 -0.11472847 -0.12258705 -0.12202869 -0.099569669 -389.20359 0 1313300 -389.20359 -389.20359 -1.4129511e-05 -8.9943312e-06 -2.5667497e-05 -7.7267051e-06 -389.20359 0 1313400 -389.20359 -389.20359 -1.3250191e-05 -8.5633101e-05 7.1393147e-05 -2.5510619e-05 -389.20359 0 1313500 -389.20359 -389.20359 -3.7354876e-09 6.1012898e-09 -1.4893745e-08 -2.4140072e-09 -389.20359 0 1313549 -389.20359 -389.20359 -1.4189136e-08 -1.3260716e-08 -4.2593199e-08 1.3286506e-08 -389.20359 0 Loop time of 0.723703 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 = -389.200635371 -389.203588326 -389.203588326 Force two-norm initial, final = 0.448371 9.93419e-11 Force max component initial, final = 0.386432 5.13862e-11 Final line search alpha, max atom move = 1 5.13862e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61789 | 0.61789 | 0.61789 | 0.0 | 85.38 Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 3.42 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 2.86 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.10 Other | | 0.05952 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1313549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313549 -389.14002 -389.14002 209.30093 179.93951 55.768855 392.19444 -389.14002 0 1313600 -389.14388 -389.14388 -1.5862469 -33.287425 71.549914 -43.02123 -389.14388 0 1313700 -389.14412 -389.14412 1.1027701 2.8481862 -0.14503388 0.60515805 -389.14412 0 1313800 -389.14412 -389.14412 1.4239772 2.3389992 1.7158383 0.21709396 -389.14412 0 1313900 -389.14412 -389.14412 0.77366937 0.24136761 1.4508677 0.62877278 -389.14412 0 1314000 -389.14413 -389.14413 0.55835049 -0.04062825 1.2734359 0.44224386 -389.14413 0 1314100 -389.14413 -389.14413 0.33380093 0.34669069 0.66778088 -0.013068781 -389.14413 0 1314200 -389.14413 -389.14413 0.28273331 0.34825743 0.31213457 0.18780794 -389.14413 0 1314300 -389.14413 -389.14413 -0.0042565942 -0.013392193 0.033198975 -0.032576564 -389.14413 0 1314400 -389.14413 -389.14413 -0.00030200695 -0.00018956038 -0.00032949336 -0.00038696711 -389.14413 0 1314500 -389.14413 -389.14413 -8.5760212e-08 3.8709354e-07 -1.7887497e-06 1.1443755e-06 -389.14413 0 1314600 -389.14413 -389.14413 2.8434592e-08 3.9994835e-08 2.2251679e-08 2.3057262e-08 -389.14413 0 1314612 -389.14413 -389.14413 -2.000228e-09 -3.3407896e-09 5.9654817e-10 -3.2564426e-09 -389.14413 0 Loop time of 1.0683 on 1 procs for 1063 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140021156 -389.144126091 -389.144126091 Force two-norm initial, final = 0.549759 1.31448e-11 Force max component initial, final = 0.473129 4.03204e-12 Final line search alpha, max atom move = 1 4.03204e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91776 | 0.91776 | 0.91776 | 0.0 | 85.91 Neigh | 0.030169 | 0.030169 | 0.030169 | 0.0 | 2.82 Comm | 0.02965 | 0.02965 | 0.02965 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.10 Other | | 0.0895 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 69 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 : 1314612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314612 -389.18312 -389.18312 -200.74707 -73.609416 -147.35792 -381.27387 -389.18312 0 1314700 -389.18575 -389.18575 11.941453 17.83598 5.585298 12.403082 -389.18575 0 1314800 -389.18582 -389.18582 0.43155104 0.73149599 -0.56346849 1.1266256 -389.18582 0 1314900 -389.18582 -389.18582 0.13372271 0.44702289 0.26772081 -0.31357556 -389.18582 0 1315000 -389.18582 -389.18582 -2.3593729 -2.8064625 -2.2310365 -2.0406198 -389.18582 0 1315100 -389.18582 -389.18582 0.0067651158 0.011821685 -0.0046431288 0.013116791 -389.18582 0 1315200 -389.18582 -389.18582 0.0020526748 -0.0028483391 0.003727024 0.0052793395 -389.18582 0 1315300 -389.18582 -389.18582 0.00039484644 0.00048533306 0.00031307734 0.00038612891 -389.18582 0 1315400 -389.18582 -389.18582 4.7038669e-09 -2.6562546e-07 3.7304485e-07 -9.3307787e-08 -389.18582 0 1315448 -389.18582 -389.18582 -2.1285861e-09 -3.6921088e-09 1.5051951e-09 -4.1988446e-09 -389.18582 0 Loop time of 0.812697 on 1 procs for 836 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183118845 -389.185822571 -389.185822571 Force two-norm initial, final = 0.514531 1.57472e-11 Force max component initial, final = 0.460184 5.06836e-12 Final line search alpha, max atom move = 1 5.06836e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69809 | 0.69809 | 0.69809 | 0.0 | 85.90 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.87 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 2.78 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.09 Other | | 0.06777 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 55 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 : 1315448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315448 -389.12725 -389.12725 216.69511 198.15476 43.568494 408.36208 -389.12725 0 1315500 -389.13096 -389.13096 -46.327389 -26.029162 -66.451865 -46.501141 -389.13096 0 1315600 -389.13123 -389.13123 -2.7391692 -3.4645698 -4.7648534 0.011915692 -389.13123 0 1315700 -389.13124 -389.13124 0.1278858 -0.071935952 0.12528736 0.33030601 -389.13124 0 1315800 -389.13124 -389.13124 -0.031918694 -0.036881102 -0.015944551 -0.042930429 -389.13124 0 1315900 -389.13124 -389.13124 -0.00054053174 -0.00071448976 -0.00054649064 -0.00036061481 -389.13124 0 1315938 -389.13124 -389.13124 -9.8869022e-06 -9.1139645e-06 -1.0327587e-05 -1.0219155e-05 -389.13124 0 Loop time of 0.493465 on 1 procs for 490 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 = -389.12725143 -389.131243297 -389.131243297 Force two-norm initial, final = 0.571385 2.61578e-08 Force max component initial, final = 0.492661 1.24683e-08 Final line search alpha, max atom move = 1 1.24683e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41368 | 0.41368 | 0.41368 | 0.0 | 83.83 Neigh | 0.025083 | 0.025083 | 0.025083 | 0.0 | 5.08 Comm | 0.014311 | 0.014311 | 0.014311 | 0.0 | 2.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.03978 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 53 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 : 1315938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315938 -389.08202 -389.08202 232.59918 228.05217 38.272157 431.47321 -389.08202 0 1316000 -389.08613 -389.08613 19.915164 -26.779463 29.095589 57.429366 -389.08613 0 1316100 -389.08631 -389.08631 0.02171626 -0.50136631 0.037838389 0.5286767 -389.08631 0 1316200 -389.08631 -389.08631 1.9299749 1.1073365 2.1059016 2.5766866 -389.08631 0 1316300 -389.08631 -389.08631 0.0017429459 0.011203877 0.014779132 -0.020754171 -389.08631 0 1316400 -389.08631 -389.08631 -0.0032476063 -0.0054242736 0.0087309206 -0.013049466 -389.08631 0 1316500 -389.08631 -389.08631 -0.010080915 0.022651997 -0.048293908 -0.0046008347 -389.08631 0 1316600 -389.08631 -389.08631 -0.010860143 0.021209759 -0.026137566 -0.027652622 -389.08631 0 1316700 -389.08631 -389.08631 0.0008806529 0.0012112563 0.00037065819 0.0010600442 -389.08631 0 1316800 -389.08631 -389.08631 7.2142865e-07 1.0706535e-06 4.2267712e-07 6.7095532e-07 -389.08631 0 1316872 -389.08631 -389.08631 -7.4489033e-10 4.2257068e-10 -1.2166748e-09 -1.4405669e-09 -389.08631 0 Loop time of 0.946439 on 1 procs for 934 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 = -389.082019075 -389.086310027 -389.086310027 Force two-norm initial, final = 0.609408 1.13059e-11 Force max component initial, final = 0.520809 2.75234e-12 Final line search alpha, max atom move = 1 2.75234e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80328 | 0.80328 | 0.80328 | 0.0 | 84.87 Neigh | 0.036172 | 0.036172 | 0.036172 | 0.0 | 3.82 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 2.91 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.09 Other | | 0.07842 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 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 : 1316872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316872 -389.04966 -389.04966 229.22849 237.84485 30.743245 419.09737 -389.04966 0 1316900 -389.05273 -389.05273 128.02864 111.35938 13.657837 259.06869 -389.05273 0 1317000 -389.05345 -389.05345 -5.7048804 -3.2962508 -6.8587087 -6.9596816 -389.05345 0 1317100 -389.05349 -389.05349 -4.842698 -5.3842833 -2.4723567 -6.6714539 -389.05349 0 1317200 -389.05351 -389.05351 -4.7607044 -6.995014 -2.6983914 -4.5887078 -389.05351 0 1317300 -389.05354 -389.05354 -1.5357247 1.3306883 -4.145204 -1.7926585 -389.05354 0 1317400 -389.05354 -389.05354 -0.060332992 -0.067014512 -0.069074426 -0.044910038 -389.05354 0 1317500 -389.05354 -389.05354 -0.00038871199 -0.012681953 -0.0063669323 0.017882749 -389.05354 0 1317600 -389.05354 -389.05354 -7.9106522e-05 -0.00015813683 -0.00013502442 5.5841688e-05 -389.05354 0 1317700 -389.05354 -389.05354 1.2735515e-08 7.1737551e-08 4.5147526e-08 -7.8678532e-08 -389.05354 0 1317727 -389.05354 -389.05354 -1.2725278e-07 -1.1971478e-07 -1.1946132e-07 -1.4258223e-07 -389.05354 0 Loop time of 0.902786 on 1 procs for 855 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049661706 -389.053537655 -389.053537655 Force two-norm initial, final = 0.598025 2.90299e-10 Force max component initial, final = 0.506163 1.7219e-10 Final line search alpha, max atom move = 1 1.7219e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75064 | 0.75064 | 0.75064 | 0.0 | 83.15 Neigh | 0.048483 | 0.048483 | 0.048483 | 0.0 | 5.37 Comm | 0.025942 | 0.025942 | 0.025942 | 0.0 | 2.87 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.10 Other | | 0.0767 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 103 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 : 1317727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317727 -389.02991 -389.02991 204.76518 221.81682 22.413075 370.06564 -389.02991 0 1317800 -389.03263 -389.03263 22.617971 14.434556 30.017419 23.401938 -389.03263 0 1317900 -389.0327 -389.0327 -2.4477258 -5.132983 -2.1693965 -0.040797911 -389.0327 0 1318000 -389.03271 -389.03271 -3.2018488 -6.3451802 -2.9736656 -0.28670055 -389.03271 0 1318100 -389.03272 -389.03272 2.7038971 0.74572934 1.8047858 5.5611763 -389.03272 0 1318200 -389.03274 -389.03274 0.2320105 0.56592666 0.016576377 0.11352846 -389.03274 0 1318300 -389.03274 -389.03274 -0.79379211 -0.41092267 -0.95616454 -1.0142891 -389.03274 0 1318400 -389.03274 -389.03274 0.45384914 0.81815802 0.52272275 0.020666656 -389.03274 0 1318500 -389.03274 -389.03274 0.014860279 -0.20232886 0.025035782 0.22187391 -389.03274 0 1318600 -389.03274 -389.03274 -0.061102192 -0.080474387 -0.047416604 -0.055415586 -389.03274 0 1318700 -389.03274 -389.03274 -0.00061183516 -0.001244125 -0.00020359745 -0.00038778305 -389.03274 0 1318800 -389.03274 -389.03274 3.5073458e-05 3.6632767e-05 3.6410204e-05 3.2177403e-05 -389.03274 0 1318900 -389.03274 -389.03274 -1.2483825e-07 -1.36315e-07 -1.0215079e-07 -1.3604897e-07 -389.03274 0 1318959 -389.03274 -389.03274 2.6391916e-09 2.3495747e-09 -6.149758e-09 1.1717758e-08 -389.03274 0 Loop time of 1.23726 on 1 procs for 1232 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 = -389.029912726 -389.032736547 -389.032736547 Force two-norm initial, final = 0.532812 2.07005e-11 Force max component initial, final = 0.447205 1.41595e-11 Final line search alpha, max atom move = 1 1.41595e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 85.62 Neigh | 0.037181 | 0.037181 | 0.037181 | 0.0 | 3.01 Comm | 0.034735 | 0.034735 | 0.034735 | 0.0 | 2.81 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.10 Other | | 0.1046 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 82 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 : 1318959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318959 -389.02022 -389.02022 160.79843 178.82878 14.237441 289.32907 -389.02022 0 1319000 -389.02159 -389.02159 42.641114 37.663478 47.760984 42.498879 -389.02159 0 1319100 -389.02176 -389.02176 0.79150938 0.25167343 0.21088965 1.911965 -389.02176 0 1319200 -389.02177 -389.02177 0.12181084 0.046574622 0.73429426 -0.41543638 -389.02177 0 1319300 -389.02177 -389.02177 -0.16845799 -0.0015189552 -0.21288526 -0.29096975 -389.02177 0 1319400 -389.02177 -389.02177 -0.00013479369 0.0004104589 -0.000165725 -0.00064911498 -389.02177 0 1319500 -389.02177 -389.02177 -5.0196202e-06 -4.8362461e-06 -2.6604082e-05 1.6381467e-05 -389.02177 0 1319526 -389.02177 -389.02177 -1.6675688e-06 -2.3871578e-07 -2.1366406e-06 -2.62735e-06 -389.02177 0 Loop time of 0.561698 on 1 procs for 567 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 = -389.02022369 -389.021766467 -389.021766467 Force two-norm initial, final = 0.418199 1.16244e-08 Force max component initial, final = 0.34982 3.17653e-09 Final line search alpha, max atom move = 1 3.17653e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46983 | 0.46983 | 0.46983 | 0.0 | 83.65 Neigh | 0.030133 | 0.030133 | 0.030133 | 0.0 | 5.36 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.92 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.09 Other | | 0.04469 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1319526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319526 -389.01748 -389.01748 104.8737 115.94008 7.2458429 191.43516 -389.01748 0 1319600 -389.01798 -389.01798 -0.40502685 0.37044079 0.098777244 -1.6842986 -389.01798 0 1319700 -389.018 -389.018 2.1106934 1.732665 0.90906791 3.6903473 -389.018 0 1319800 -389.018 -389.018 2.4940911 2.1999293 3.9372361 1.3451079 -389.018 0 1319900 -389.01801 -389.01801 -0.4815951 2.8641312 -5.7522695 1.4433531 -389.01801 0 1320000 -389.01801 -389.01801 -0.10140769 -0.0066691713 -0.0014875104 -0.2960664 -389.01801 0 1320100 -389.01801 -389.01801 -0.19794282 -0.25767758 -0.20282405 -0.13332684 -389.01801 0 1320200 -389.01801 -389.01801 -0.15766359 -0.14730346 -0.11044749 -0.21523981 -389.01801 0 1320300 -389.01801 -389.01801 -0.00053781708 -0.0015043506 0.00032192304 -0.00043102364 -389.01801 0 1320400 -389.01801 -389.01801 -3.6095893e-06 2.7866093e-07 -4.6933354e-05 3.5825925e-05 -389.01801 0 1320500 -389.01801 -389.01801 -4.1063716e-05 -3.7848913e-05 -5.04598e-05 -3.4882434e-05 -389.01801 0 1320600 -389.01801 -389.01801 -2.9607443e-07 -3.3714336e-07 -4.1109064e-07 -1.399893e-07 -389.01801 0 1320700 -389.01801 -389.01801 6.903822e-10 -7.6467827e-09 2.2674775e-09 7.4504518e-09 -389.01801 0 1320789 -389.01801 -389.01801 -1.8012261e-09 -5.7163316e-09 -2.9396449e-09 3.2522982e-09 -389.01801 0 Loop time of 1.25636 on 1 procs for 1263 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01747579 -389.018008802 -389.018008802 Force two-norm initial, final = 0.273659 1.00369e-11 Force max component initial, final = 0.23155 6.91519e-12 Final line search alpha, max atom move = 1 6.91519e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0854 | 1.0854 | 1.0854 | 0.0 | 86.39 Neigh | 0.028431 | 0.028431 | 0.028431 | 0.0 | 2.26 Comm | 0.035597 | 0.035597 | 0.035597 | 0.0 | 2.83 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.09 Other | | 0.1055 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 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 : 1320789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320789 -389.01953 -389.01953 42.442274 40.482311 1.0305678 85.813942 -389.01953 0 1320800 -389.01956 -389.01956 -5.1221675 -5.0038907 -10.265915 -0.09669622 -389.01956 0 1320900 -389.01958 -389.01958 0.01119747 -1.56005 0.76758696 0.8260554 -389.01958 0 1321000 -389.01958 -389.01958 -0.0161812 -0.015607205 -0.0159472 -0.016989195 -389.01958 0 1321100 -389.01958 -389.01958 -0.0022161004 -0.0023093886 -0.0021484546 -0.002190458 -389.01958 0 1321200 -389.01958 -389.01958 -6.9552853e-06 -6.3625258e-06 -7.7003555e-06 -6.8029746e-06 -389.01958 0 1321300 -389.01958 -389.01958 -1.1920677e-09 1.6398427e-09 -7.5257496e-09 2.3097038e-09 -389.01958 0 1321360 -389.01958 -389.01958 1.1591844e-09 -2.4425741e-08 -1.9342798e-08 4.7246092e-08 -389.01958 0 Loop time of 0.581349 on 1 procs for 571 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 = -389.019534269 -389.019582249 -389.019582249 Force two-norm initial, final = 0.115182 6.91803e-11 Force max component initial, final = 0.103821 5.71588e-11 Final line search alpha, max atom move = 1 5.71588e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50427 | 0.50427 | 0.50427 | 0.0 | 86.74 Neigh | 0.010291 | 0.010291 | 0.010291 | 0.0 | 1.77 Comm | 0.01612 | 0.01612 | 0.01612 | 0.0 | 2.77 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.10 Other | | 0.05 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1321360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321360 -389.02569 -389.02569 -21.283514 -38.336994 -3.8382807 -21.675268 -389.02569 0 1321400 -389.02584 -389.02584 -0.43035498 0.30736052 -0.77073872 -0.82768674 -389.02584 0 1321500 -389.02584 -389.02584 0.18537876 0.24830126 0.13876171 0.16907331 -389.02584 0 1321600 -389.02584 -389.02584 0.14771509 0.14000156 0.118708 0.1844357 -389.02584 0 1321700 -389.02584 -389.02584 0.023622255 0.026517163 0.043704152 0.00064544957 -389.02584 0 1321800 -389.02584 -389.02584 -2.9307503e-05 -0.0010417069 0.001101847 -0.00014806254 -389.02584 0 1321900 -389.02584 -389.02584 1.1976596e-05 3.4303283e-07 2.1086564e-05 1.4500191e-05 -389.02584 0 1321974 -389.02584 -389.02584 -3.3622609e-07 -2.6885288e-07 -3.20462e-07 -4.1936341e-07 -389.02584 0 Loop time of 0.58944 on 1 procs for 614 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 = -389.025691711 -389.025841794 -389.025841794 Force two-norm initial, final = 0.0633783 7.99816e-10 Force max component initial, final = 0.0463852 5.0739e-10 Final line search alpha, max atom move = 1 5.0739e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51895 | 0.51895 | 0.51895 | 0.0 | 88.04 Neigh | 0.0041482 | 0.0041482 | 0.0041482 | 0.0 | 0.70 Comm | 0.015682 | 0.015682 | 0.015682 | 0.0 | 2.66 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.04994 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 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 : 1321974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321974 -389.03666 -389.03666 -82.097463 -112.24254 -7.3422894 -126.70756 -389.03666 0 1322000 -389.03733 -389.03733 -2.1230284 -12.675566 7.0690076 -0.76252678 -389.03733 0 1322100 -389.03744 -389.03744 0.4870692 0.089947922 0.70230931 0.66895038 -389.03744 0 1322200 -389.03744 -389.03744 0.1221002 0.12030326 0.087127268 0.15887008 -389.03744 0 1322291 -389.03744 -389.03744 -0.031668664 -0.01413544 -0.049001155 -0.031869398 -389.03744 0 Loop time of 0.362516 on 1 procs for 317 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03666268 -389.037440736 -389.037440736 Force two-norm initial, final = 0.215498 8.02902e-05 Force max component initial, final = 0.153296 5.92647e-05 Final line search alpha, max atom move = 1 5.92647e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29871 | 0.29871 | 0.29871 | 0.0 | 82.40 Neigh | 0.022627 | 0.022627 | 0.022627 | 0.0 | 6.24 Comm | 0.010561 | 0.010561 | 0.010561 | 0.0 | 2.91 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.09 Other | | 0.03024 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 42 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 : 1322291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322291 -389.05423 -389.05423 -136.32458 -174.27032 -10.962157 -223.74127 -389.05423 0 1322300 -389.05546 -389.05546 236.72796 155.30534 230.87269 324.00585 -389.05546 0 1322400 -389.056 -389.056 1.519051 4.475396 -0.61909208 0.70084923 -389.056 0 1322500 -389.056 -389.056 -0.037551948 -0.013261984 -0.050891839 -0.048502019 -389.056 0 1322600 -389.056 -389.056 0.0098954596 0.13861384 -0.088031021 -0.020896436 -389.056 0 1322700 -389.056 -389.056 -0.011964569 -0.01106979 -0.012804062 -0.012019855 -389.056 0 1322798 -389.056 -389.056 -2.8554907e-07 1.8939687e-05 -2.0773277e-05 9.7694222e-07 -389.056 0 Loop time of 0.547721 on 1 procs for 507 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05423477 -389.056003875 -389.056003875 Force two-norm initial, final = 0.35659 4.07867e-08 Force max component initial, final = 0.27063 2.51141e-08 Final line search alpha, max atom move = 1 2.51141e-08 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45088 | 0.45088 | 0.45088 | 0.0 | 82.32 Neigh | 0.035258 | 0.035258 | 0.035258 | 0.0 | 6.44 Comm | 0.01607 | 0.01607 | 0.01607 | 0.0 | 2.93 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.09 Other | | 0.04491 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1322798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322798 -389.08056 -389.08056 -180.21455 -217.96061 -15.628503 -307.05454 -389.08056 0 1322800 -389.08066 -389.08066 -26.694552 -18.531509 -81.512402 19.960253 -389.08066 0 1322900 -389.08338 -389.08338 4.5376318 6.9956559 4.1277781 2.4894614 -389.08338 0 1323000 -389.08342 -389.08342 -0.23902422 -0.18667462 0.061482309 -0.59188034 -389.08342 0 1323100 -389.08342 -389.08342 -0.52011507 -0.63230305 0.64820705 -1.5762492 -389.08342 0 1323200 -389.08342 -389.08342 0.012461499 0.04113001 0.015191426 -0.018936938 -389.08342 0 1323300 -389.08342 -389.08342 -0.0011289444 -0.008605631 -0.00034104081 0.0055598385 -389.08342 0 1323400 -389.08342 -389.08342 -0.00012353483 -0.00013118603 -7.022405e-06 -0.00023239605 -389.08342 0 1323500 -389.08342 -389.08342 -2.9898355e-05 -5.9444949e-05 -5.347756e-05 2.3227445e-05 -389.08342 0 1323554 -389.08342 -389.08342 2.0160834e-07 -1.878715e-06 -6.0614971e-07 3.0896898e-06 -389.08342 0 Loop time of 0.824319 on 1 procs for 756 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.080562549 -389.083417609 -389.083417609 Force two-norm initial, final = 0.471727 1.12757e-08 Force max component initial, final = 0.371271 3.73582e-09 Final line search alpha, max atom move = 1 3.73582e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69651 | 0.69651 | 0.69651 | 0.0 | 84.49 Neigh | 0.034819 | 0.034819 | 0.034819 | 0.0 | 4.22 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 2.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.10 Other | | 0.06828 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 71 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 : 1323554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323554 -389.11712 -389.11712 -210.91623 -239.14306 -21.773154 -371.83247 -389.11712 0 1323600 -389.12049 -389.12049 46.952537 100.5039 25.011372 15.342343 -389.12049 0 1323700 -389.12082 -389.12082 -11.269423 -18.624155 5.551862 -20.735976 -389.12082 0 1323800 -389.12082 -389.12082 -0.44409507 -0.59230797 0.12084647 -0.86082372 -389.12082 0 1323900 -389.12082 -389.12082 -0.91102597 -1.9373038 0.064807079 -0.86058115 -389.12082 0 1324000 -389.12082 -389.12082 -0.66851855 -0.72920665 -0.096047056 -1.1803019 -389.12082 0 1324100 -389.12082 -389.12082 -0.16232213 -0.19550046 -0.19051533 -0.10095059 -389.12082 0 1324200 -389.12082 -389.12082 0.0022308654 0.0086219574 -0.072289526 0.070360165 -389.12082 0 1324300 -389.12082 -389.12082 0.0096376017 0.011356309 0.0097832321 0.0077732636 -389.12082 0 1324400 -389.12082 -389.12082 -1.2657626e-06 -8.9038484e-06 -7.5561589e-06 1.2662719e-05 -389.12082 0 1324500 -389.12082 -389.12082 -6.1848052e-08 -3.2890637e-06 1.155137e-05 -8.4478506e-06 -389.12082 0 1324583 -389.12082 -389.12082 1.4579714e-08 3.2516811e-09 3.8876869e-09 3.6599773e-08 -389.12082 0 Loop time of 1.04487 on 1 procs for 1029 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117115091 -389.120823627 -389.120823627 Force two-norm initial, final = 0.553132 5.23516e-11 Force max component initial, final = 0.449396 4.42347e-11 Final line search alpha, max atom move = 1 4.42347e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88616 | 0.88616 | 0.88616 | 0.0 | 84.81 Neigh | 0.04338 | 0.04338 | 0.04338 | 0.0 | 4.15 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 2.83 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.09 Other | | 0.08462 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 94 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 : 1324583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324583 -389.16359 -389.16359 -225.62717 -236.06911 -28.337091 -412.47532 -389.16359 0 1324600 -389.16678 -389.16678 -19.256685 -72.913191 -33.241192 48.384328 -389.16678 0 1324700 -389.16764 -389.16764 -0.31463693 -0.39514692 -0.14572775 -0.40303611 -389.16764 0 1324800 -389.16764 -389.16764 0.60050175 0.0090663956 0.058087781 1.7343511 -389.16764 0 1324900 -389.16764 -389.16764 -0.93817514 -0.16179375 -1.2832888 -1.3694429 -389.16764 0 1325000 -389.16764 -389.16764 -0.37019429 -0.34372619 -0.39974201 -0.36711468 -389.16764 0 1325100 -389.16764 -389.16764 0.0094313699 -0.00058962414 0.011885936 0.016997798 -389.16764 0 1325200 -389.16764 -389.16764 -1.4298518e-05 3.6261199e-06 1.3842961e-05 -6.0364634e-05 -389.16764 0 1325300 -389.16764 -389.16764 -2.3303491e-05 -6.9159364e-05 1.7517451e-05 -1.8268559e-05 -389.16764 0 1325340 -389.16764 -389.16764 2.307465e-07 2.0523599e-07 2.2985349e-07 2.5715002e-07 -389.16764 0 Loop time of 0.76421 on 1 procs for 757 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.163591733 -389.167641619 -389.167641619 Force two-norm initial, final = 0.594358 1.78918e-09 Force max component initial, final = 0.498266 4.61696e-10 Final line search alpha, max atom move = 1 4.61696e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64489 | 0.64489 | 0.64489 | 0.0 | 84.39 Neigh | 0.034826 | 0.034826 | 0.034826 | 0.0 | 4.56 Comm | 0.021631 | 0.021631 | 0.021631 | 0.0 | 2.83 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.06199 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 78 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 : 1325340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325340 -389.21725 -389.21725 -222.30555 -210.99421 -32.521705 -423.40075 -389.21725 0 1325400 -389.22074 -389.22074 -1.3900518 1.2065462 -5.0807874 -0.29591436 -389.22074 0 1325500 -389.22102 -389.22102 0.78627736 0.78184947 0.78597038 0.79101222 -389.22102 0 1325600 -389.22102 -389.22102 -0.53036164 -0.80999385 -0.58004066 -0.20105041 -389.22102 0 1325700 -389.22102 -389.22102 -0.78905447 -1.4080054 -0.94061026 -0.018547811 -389.22102 0 1325800 -389.22102 -389.22102 -0.0042359438 -0.0073807633 -0.0027334063 -0.0025936619 -389.22102 0 1325900 -389.22102 -389.22102 -0.00030937159 -0.00058040649 -1.4597957e-05 -0.00033311033 -389.22102 0 1326000 -389.22102 -389.22102 1.1894978e-06 2.5848524e-06 7.8228698e-08 9.0541244e-07 -389.22102 0 1326071 -389.22102 -389.22102 -2.0897934e-07 5.1826796e-07 3.7685341e-07 -1.5220594e-06 -389.22102 0 Loop time of 0.749428 on 1 procs for 731 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217245041 -389.221020825 -389.221020825 Force two-norm initial, final = 0.591412 2.01773e-09 Force max component initial, final = 0.511203 1.83782e-09 Final line search alpha, max atom move = 1 1.83782e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63793 | 0.63793 | 0.63793 | 0.0 | 85.12 Neigh | 0.026845 | 0.026845 | 0.026845 | 0.0 | 3.58 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 2.90 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.09 Other | | 0.06211 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 62 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 : 1326071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326071 -389.27305 -389.27305 -203.46549 -171.89394 -33.042847 -405.45969 -389.27305 0 1326100 -389.27577 -389.27577 -2.4583485 -0.77400829 3.4356129 -10.03665 -389.27577 0 1326200 -389.27609 -389.27609 -0.41980039 -0.71045841 -0.62703166 0.078088886 -389.27609 0 1326300 -389.2761 -389.2761 -0.73398733 -0.98975645 -0.55137002 -0.66083552 -389.2761 0 1326400 -389.2761 -389.2761 -0.024011541 -0.020348786 -0.014520579 -0.03716526 -389.2761 0 1326500 -389.2761 -389.2761 0.00078225783 0.00048225336 0.00082005605 0.0010444641 -389.2761 0 1326600 -389.2761 -389.2761 -5.0188199e-06 9.7854627e-07 -9.3117513e-06 -6.7232546e-06 -389.2761 0 1326680 -389.2761 -389.2761 4.0963931e-08 5.6723171e-08 5.6681909e-08 9.486714e-09 -389.2761 0 Loop time of 0.64644 on 1 procs for 609 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 = -389.273054098 -389.276096025 -389.276096025 Force two-norm initial, final = 0.549924 1.01476e-10 Force max component initial, final = 0.489308 6.84274e-11 Final line search alpha, max atom move = 1 6.84274e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53313 | 0.53313 | 0.53313 | 0.0 | 82.47 Neigh | 0.041693 | 0.041693 | 0.041693 | 0.0 | 6.45 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.95 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.09 Other | | 0.05187 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326680 -389.32477 -389.32477 -173.98014 -129.39846 -29.533825 -363.00814 -389.32477 0 1326700 -389.32646 -389.32646 -136.15529 -188.72277 -118.60613 -101.13697 -389.32646 0 1326800 -389.32684 -389.32684 9.5177662 19.381549 10.201533 -1.0297837 -389.32684 0 1326900 -389.32688 -389.32688 -0.016966193 2.6702263 -2.7046417 -0.016483204 -389.32688 0 1327000 -389.32688 -389.32688 -0.038178524 0.0035277975 -0.22958464 0.11152127 -389.32688 0 1327100 -389.32688 -389.32688 0.00010396747 0.00013487992 -0.00078090437 0.00095792685 -389.32688 0 1327200 -389.32688 -389.32688 9.6989507e-06 8.6123058e-06 1.0348214e-05 1.0136332e-05 -389.32688 0 1327300 -389.32688 -389.32688 -9.4462305e-08 -9.1286138e-08 -1.0258803e-07 -8.9512745e-08 -389.32688 0 1327400 -389.32688 -389.32688 -1.3584274e-08 -4.9863982e-09 -2.4142978e-08 -1.1623447e-08 -389.32688 0 1327417 -389.32688 -389.32688 7.3899365e-09 2.1425322e-09 7.4450101e-09 1.2582267e-08 -389.32688 0 Loop time of 0.781644 on 1 procs for 737 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324770933 -389.326881227 -389.326881227 Force two-norm initial, final = 0.479779 1.82111e-11 Force max component initial, final = 0.437898 1.51798e-11 Final line search alpha, max atom move = 1 1.51798e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63081 | 0.63081 | 0.63081 | 0.0 | 80.70 Neigh | 0.067089 | 0.067089 | 0.067089 | 0.0 | 8.58 Comm | 0.02329 | 0.02329 | 0.02329 | 0.0 | 2.98 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.08 Other | | 0.05966 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 153 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327417 -389.36617 -389.36617 -137.63899 -89.824124 -21.947327 -301.14552 -389.36617 0 1327500 -389.36735 -389.36735 -3.1698161 -2.4507001 -4.9879056 -2.0708426 -389.36735 0 1327600 -389.36738 -389.36738 -0.025431698 0.00036109826 -0.006907761 -0.06974843 -389.36738 0 1327700 -389.36738 -389.36738 -0.01159488 0.056192194 -0.084699551 -0.0062772843 -389.36738 0 1327800 -389.36738 -389.36738 -0.00010968198 -6.7132225e-05 -0.00013162334 -0.00013029036 -389.36738 0 1327803 -389.36738 -389.36738 9.5731333e-06 0.00028492063 -0.00057783658 0.00032163536 -389.36738 0 Loop time of 0.428559 on 1 procs for 386 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366165661 -389.367379977 -389.367379977 Force two-norm initial, final = 0.388918 3.22888e-06 Force max component initial, final = 0.363151 7.2509e-07 Final line search alpha, max atom move = 1 7.2509e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34941 | 0.34941 | 0.34941 | 0.0 | 81.53 Neigh | 0.032214 | 0.032214 | 0.032214 | 0.0 | 7.52 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 2.91 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.09 Other | | 0.034 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1327803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327803 -389.39213 -389.39213 -97.911971 -57.356178 -11.11431 -225.26542 -389.39213 0 1327900 -389.39264 -389.39264 -10.073448 -18.153078 -4.6055957 -7.461671 -389.39264 0 1328000 -389.39265 -389.39265 -0.0029241203 -0.1819719 0.24146975 -0.068270206 -389.39265 0 1328100 -389.39265 -389.39265 0.00022011649 -9.7252416e-05 0.00067807119 7.9530706e-05 -389.39265 0 1328200 -389.39265 -389.39265 0.0010209361 0.00096395611 0.0010940764 0.0010047759 -389.39265 0 1328300 -389.39265 -389.39265 -4.8081858e-08 -8.4289647e-08 -6.4176001e-08 4.2200748e-09 -389.39265 0 1328335 -389.39265 -389.39265 2.3732487e-09 2.0966071e-09 3.0276696e-09 1.9954695e-09 -389.39265 0 Loop time of 0.544157 on 1 procs for 532 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392129296 -389.392649358 -389.392649358 Force two-norm initial, final = 0.284818 7.02952e-12 Force max component initial, final = 0.271579 3.6493e-12 Final line search alpha, max atom move = 1 3.6493e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45666 | 0.45666 | 0.45666 | 0.0 | 83.92 Neigh | 0.026954 | 0.026954 | 0.026954 | 0.0 | 4.95 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.98 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04376 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1328335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328335 -389.39937 -389.39937 -56.124731 -32.725412 1.5768002 -137.22558 -389.39937 0 1328400 -389.39949 -389.39949 -0.36607139 2.9348073 -3.3239142 -0.70910729 -389.39949 0 1328500 -389.39949 -389.39949 -0.0029484812 -0.012201535 -0.00085850352 0.004214595 -389.39949 0 1328600 -389.39949 -389.39949 -0.0027670604 -0.0029103112 -0.0021813248 -0.0032095452 -389.39949 0 1328700 -389.39949 -389.39949 8.3391934e-06 2.5738061e-05 6.0661842e-06 -6.7866647e-06 -389.39949 0 1328800 -389.39949 -389.39949 4.1371585e-08 1.4421281e-07 8.7144034e-09 -2.8812457e-08 -389.39949 0 1328863 -389.39949 -389.39949 3.791755e-10 -6.3386588e-09 6.9607486e-10 6.7801105e-09 -389.39949 0 Loop time of 0.545567 on 1 procs for 528 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399372925 -389.399491787 -389.399491787 Force two-norm initial, final = 0.17085 1.56359e-11 Force max component initial, final = 0.16541 8.17329e-12 Final line search alpha, max atom move = 1 8.17329e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47209 | 0.47209 | 0.47209 | 0.0 | 86.53 Neigh | 0.011709 | 0.011709 | 0.011709 | 0.0 | 2.15 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 2.73 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.03 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.04619 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1328863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328863 -389.38661 -389.38661 -10.195007 -7.3744434 15.279172 -38.489751 -389.38661 0 1328900 -389.38668 -389.38668 -0.097096475 -0.087941968 -0.27557776 0.072230299 -389.38668 0 1329000 -389.38668 -389.38668 -0.0088182425 -0.090553157 -0.0032688514 0.067367281 -389.38668 0 1329100 -389.38668 -389.38668 0.00054350042 -0.0015896609 0.0079400432 -0.004719881 -389.38668 0 1329200 -389.38668 -389.38668 -3.0425345e-05 -0.00017789153 -4.4595255e-05 0.00013121075 -389.38668 0 1329300 -389.38668 -389.38668 -8.9311775e-09 -1.0422004e-08 -5.3983838e-09 -1.0973145e-08 -389.38668 0 1329337 -389.38668 -389.38668 -8.0746075e-09 -2.6210934e-08 -2.3285098e-08 2.5272209e-08 -389.38668 0 Loop time of 0.454855 on 1 procs for 474 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386607179 -389.386676509 -389.386676509 Force two-norm initial, final = 0.0601015 5.29842e-11 Force max component initial, final = 0.0463908 3.15915e-11 Final line search alpha, max atom move = 1 3.15915e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40004 | 0.40004 | 0.40004 | 0.0 | 87.95 Neigh | 0.0043135 | 0.0043135 | 0.0043135 | 0.0 | 0.95 Comm | 0.012131 | 0.012131 | 0.012131 | 0.0 | 2.67 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.10 Other | | 0.03781 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1329337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329337 -389.35478 -389.35478 38.960739 23.900033 28.401043 64.58114 -389.35478 0 1329400 -389.35518 -389.35518 -3.3395456 -2.1651043 -3.2429784 -4.6105542 -389.35518 0 1329500 -389.35518 -389.35518 -0.68857264 -0.72108281 -1.1889067 -0.15572841 -389.35518 0 1329600 -389.35518 -389.35518 -0.71417865 -0.50081233 -1.0607249 -0.58099872 -389.35518 0 1329700 -389.35518 -389.35518 0.62086821 0.60874119 0.75645307 0.49741038 -389.35518 0 1329800 -389.35518 -389.35518 -0.22105103 0.00023339535 -0.44476102 -0.21862545 -389.35518 0 1329900 -389.35518 -389.35518 -0.0061250891 0.011234692 -0.015174899 -0.014435061 -389.35518 0 1330000 -389.35518 -389.35518 -0.0015130643 0.0018410977 -0.0029184475 -0.0034618432 -389.35518 0 1330100 -389.35518 -389.35518 -1.346263e-05 0.00059797343 -8.4553215e-05 -0.0005538081 -389.35518 0 1330178 -389.35518 -389.35518 -5.9715878e-07 -3.2059145e-06 9.167903e-07 4.9764787e-07 -389.35518 0 Loop time of 0.803613 on 1 procs for 841 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354778641 -389.355180406 -389.355180406 Force two-norm initial, final = 0.112828 4.29113e-09 Force max component initial, final = 0.0778376 3.86444e-09 Final line search alpha, max atom move = 1 3.86444e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70484 | 0.70484 | 0.70484 | 0.0 | 87.71 Neigh | 0.010769 | 0.010769 | 0.010769 | 0.0 | 1.34 Comm | 0.021445 | 0.021445 | 0.021445 | 0.0 | 2.67 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.09 Other | | 0.06568 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1330178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330178 -389.30724 -389.30724 88.040007 59.111538 39.216764 165.79172 -389.30724 0 1330200 -389.30821 -389.30821 -17.310866 -2.4900904 19.938312 -69.38082 -389.30821 0 1330300 -389.30833 -389.30833 2.2900845 3.1217931 1.8271055 1.9213548 -389.30833 0 1330400 -389.30833 -389.30833 0.59519558 0.32221764 0.56653822 0.89683088 -389.30833 0 1330500 -389.30833 -389.30833 0.40458045 0.67636318 0.1920168 0.34536138 -389.30833 0 1330600 -389.30833 -389.30833 0.010187249 0.013476708 0.023352356 -0.0062673164 -389.30833 0 1330700 -389.30833 -389.30833 0.030584961 0.026577509 0.038659087 0.026518286 -389.30833 0 1330800 -389.30833 -389.30833 0.001300599 0.0015101083 0.0016022648 0.00078942395 -389.30833 0 1330816 -389.30833 -389.30833 0.0038006694 0.0037691249 0.0056892531 0.0019436302 -389.30833 0 Loop time of 0.674472 on 1 procs for 638 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307237745 -389.308327601 -389.308327601 Force two-norm initial, final = 0.240089 9.17716e-06 Force max component initial, final = 0.19984 6.85891e-06 Final line search alpha, max atom move = 1 6.85891e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56827 | 0.56827 | 0.56827 | 0.0 | 84.25 Neigh | 0.030814 | 0.030814 | 0.030814 | 0.0 | 4.57 Comm | 0.019152 | 0.019152 | 0.019152 | 0.0 | 2.84 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.09 Other | | 0.05549 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1330816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330816 -389.2494 -389.2494 135.30045 99.429986 46.678193 259.79317 -389.2494 0 1330900 -389.25144 -389.25144 5.9200563 5.2906536 8.2371268 4.2323885 -389.25144 0 1331000 -389.25146 -389.25146 -1.058535 -0.99996042 -1.0939192 -1.0817255 -389.25146 0 1331100 -389.25146 -389.25146 -1.2971773 -2.0105911 -0.98665112 -0.89428965 -389.25146 0 1331200 -389.25146 -389.25146 -0.69763396 -0.60830565 -0.8837529 -0.60084333 -389.25146 0 1331300 -389.25146 -389.25146 -0.0018811083 -0.0016844044 -0.0014369866 -0.0025219337 -389.25146 0 1331317 -389.25146 -389.25146 0.0012630834 -0.0070289185 -0.0037159268 0.014534095 -389.25146 0 Loop time of 0.510344 on 1 procs for 501 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249404162 -389.251456759 -389.251456759 Force two-norm initial, final = 0.364044 2.02709e-05 Force max component initial, final = 0.313204 1.7521e-05 Final line search alpha, max atom move = 1 1.7521e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43179 | 0.43179 | 0.43179 | 0.0 | 84.61 Neigh | 0.021465 | 0.021465 | 0.021465 | 0.0 | 4.21 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.99 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.10 Other | | 0.0412 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1331317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331317 -389.18798 -389.18798 179.37196 145.96496 50.355793 341.79514 -389.18798 0 1331400 -389.19108 -389.19108 9.629463 8.9982217 12.078431 7.8117359 -389.19108 0 1331500 -389.19113 -389.19113 -1.0403088 -0.86616706 0.51937834 -2.7741377 -389.19113 0 1331600 -389.19113 -389.19113 -0.70370039 -0.96963162 -0.20280559 -0.93866397 -389.19113 0 1331700 -389.19113 -389.19113 -0.17842943 -0.20504336 -0.13198147 -0.19826345 -389.19113 0 1331800 -389.19113 -389.19113 0.00060951241 -0.010455777 0.0076646242 0.0046196901 -389.19113 0 1331900 -389.19113 -389.19113 5.7472278e-05 2.5509516e-05 3.5441224e-05 0.00011146609 -389.19113 0 1332000 -389.19113 -389.19113 3.5005634e-06 5.1247522e-06 2.9584361e-06 2.4185018e-06 -389.19113 0 1332088 -389.19113 -389.19113 -1.175195e-07 -9.8751089e-08 -1.1444278e-07 -1.3936464e-07 -389.19113 0 Loop time of 0.781922 on 1 procs for 771 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187982881 -389.191133313 -389.191133313 Force two-norm initial, final = 0.476578 3.62057e-10 Force max component initial, final = 0.412185 1.68051e-10 Final line search alpha, max atom move = 1 1.68051e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65994 | 0.65994 | 0.65994 | 0.0 | 84.40 Neigh | 0.035793 | 0.035793 | 0.035793 | 0.0 | 4.58 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 2.82 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.09 Other | | 0.06332 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 83 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 : 1332088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332088 -389.12995 -389.12995 215.28676 192.05524 49.673669 404.13136 -389.12995 0 1332100 -389.13286 -389.13286 2.6460791 21.173806 -17.255297 4.0197287 -389.13286 0 1332200 -389.13408 -389.13408 -1.0736054 -1.2010602 -4.4500038 2.4302477 -389.13408 0 1332300 -389.13409 -389.13409 0.77990282 0.65839466 1.3395633 0.34175052 -389.13409 0 1332400 -389.13409 -389.13409 0.5938213 0.68968469 0.11206138 0.97971782 -389.13409 0 1332500 -389.13409 -389.13409 0.13613305 0.43300666 -0.19160609 0.16699856 -389.13409 0 1332600 -389.13409 -389.13409 -0.001362856 -0.0027048729 0.039147837 -0.040531532 -389.13409 0 1332614 -389.13409 -389.13409 0.002784715 -0.043013985 0.0030050774 0.048363053 -389.13409 0 Loop time of 0.575968 on 1 procs for 526 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129949262 -389.134089377 -389.134089377 Force two-norm initial, final = 0.566303 7.83493e-05 Force max component initial, final = 0.487555 5.83413e-05 Final line search alpha, max atom move = 1 5.83413e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47395 | 0.47395 | 0.47395 | 0.0 | 82.29 Neigh | 0.038698 | 0.038698 | 0.038698 | 0.0 | 6.72 Comm | 0.016674 | 0.016674 | 0.016674 | 0.0 | 2.90 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.10 Other | | 0.04599 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1332614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332614 -389.08127 -389.08127 237.39456 228.96922 44.795178 438.41929 -389.08127 0 1332700 -389.0859 -389.0859 15.593586 -39.604351 17.944771 68.440338 -389.0859 0 1332800 -389.08596 -389.08596 -0.32957587 -0.40558767 -0.23310409 -0.35003583 -389.08596 0 1332900 -389.08596 -389.08596 -0.016085113 -0.016711332 -0.0042406437 -0.027303362 -389.08596 0 1333000 -389.08596 -389.08596 -3.9056989e-06 0.00029924436 -0.00030402235 -6.9391085e-06 -389.08596 0 1333100 -389.08596 -389.08596 -2.3107441e-07 1.6698896e-07 -6.1790146e-07 -2.4231074e-07 -389.08596 0 1333179 -389.08596 -389.08596 1.0037342e-09 -1.1668307e-10 2.2818702e-09 8.4601547e-10 -389.08596 0 Loop time of 0.620707 on 1 procs for 565 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.081273486 -389.085962256 -389.085962256 Force two-norm initial, final = 0.620149 4.65483e-12 Force max component initial, final = 0.529192 2.75656e-12 Final line search alpha, max atom move = 1 2.75656e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50008 | 0.50008 | 0.50008 | 0.0 | 80.57 Neigh | 0.053042 | 0.053042 | 0.053042 | 0.0 | 8.55 Comm | 0.018567 | 0.018567 | 0.018567 | 0.0 | 2.99 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.04839 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 117 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 : 1333179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333179 -389.04557 -389.04557 240.80458 247.97769 36.816717 437.61932 -389.04557 0 1333200 -389.04929 -389.04929 -96.285831 -147.19697 -4.0870808 -137.57344 -389.04929 0 1333300 -389.05005 -389.05005 -23.268366 -25.57575 -17.905044 -26.324306 -389.05005 0 1333400 -389.05007 -389.05007 -0.40950284 -0.21755744 -0.43359161 -0.57735947 -389.05007 0 1333500 -389.05007 -389.05007 0.037427848 0.018699167 0.053942006 0.039642372 -389.05007 0 1333600 -389.05007 -389.05007 -0.059013583 0.019478131 -0.089741797 -0.10677708 -389.05007 0 1333700 -389.05007 -389.05007 -0.00027787418 -0.0012566535 0.0022358741 -0.0018128431 -389.05007 0 Loop time of 0.60593 on 1 procs for 521 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045572123 -389.050071591 -389.050071591 Force two-norm initial, final = 0.626229 4.41928e-06 Force max component initial, final = 0.52854 2.70276e-06 Final line search alpha, max atom move = 1 2.70276e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48716 | 0.48716 | 0.48716 | 0.0 | 80.40 Neigh | 0.050855 | 0.050855 | 0.050855 | 0.0 | 8.39 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 3.04 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.09 Other | | 0.04889 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 97 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 : 1333700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333700 -389.02327 -389.02327 222.7077 241.80431 27.342241 398.97654 -389.02327 0 1333800 -389.02672 -389.02672 9.9184773 1.9233052 14.366945 13.465182 -389.02672 0 1333900 -389.02681 -389.02681 -0.08259342 -0.031542435 -0.29348718 0.077249355 -389.02681 0 1334000 -389.02681 -389.02681 0.14929798 -0.070216393 0.29627744 0.2218329 -389.02681 0 1334100 -389.02681 -389.02681 0.023755519 -0.01138315 0.061597077 0.021052629 -389.02681 0 1334200 -389.02681 -389.02681 0.0050264503 -0.030729025 -0.014298512 0.060106888 -389.02681 0 1334300 -389.02681 -389.02681 -0.00017888727 -0.00054588554 -0.00048805264 0.00049727637 -389.02681 0 1334400 -389.02681 -389.02681 -0.00066435211 -0.00052539631 -0.00048089805 -0.00098676196 -389.02681 0 1334500 -389.02681 -389.02681 7.9258196e-08 7.8836207e-08 9.0743295e-08 6.8195087e-08 -389.02681 0 1334554 -389.02681 -389.02681 5.5416437e-09 -5.5383255e-09 1.9199102e-08 2.9641546e-09 -389.02681 0 Loop time of 0.857088 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 = -389.023274078 -389.026811703 -389.026811703 Force two-norm initial, final = 0.577672 2.91347e-11 Force max component initial, final = 0.482168 2.32215e-11 Final line search alpha, max atom move = 1 2.32215e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73035 | 0.73035 | 0.73035 | 0.0 | 85.21 Neigh | 0.032179 | 0.032179 | 0.032179 | 0.0 | 3.75 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 2.80 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.09 Other | | 0.06967 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1334554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334554 -389.01199 -389.01199 183.47951 207.43283 17.639199 325.36649 -389.01199 0 1334600 -389.01395 -389.01395 26.036064 33.604869 9.5981507 34.905171 -389.01395 0 1334700 -389.01415 -389.01415 0.87677887 1.8329133 0.28671316 0.51071016 -389.01415 0 1334800 -389.01415 -389.01415 -0.60630824 -0.86623409 -0.48623318 -0.46645744 -389.01415 0 1334900 -389.01415 -389.01415 -0.49461621 -0.62954349 -0.42932746 -0.42497768 -389.01415 0 1335000 -389.01415 -389.01415 0.084597285 -0.017774937 0.12324022 0.14832657 -389.01415 0 1335100 -389.01415 -389.01415 -0.00042119374 -0.00054783926 -0.00048198491 -0.00023375705 -389.01415 0 1335200 -389.01415 -389.01415 -8.6292821e-06 -1.3343283e-06 -4.2346095e-05 1.7792577e-05 -389.01415 0 1335300 -389.01415 -389.01415 1.0414957e-06 1.157552e-06 1.2321273e-06 7.3480779e-07 -389.01415 0 1335400 -389.01415 -389.01415 -2.9892245e-09 3.4333502e-08 -1.5737085e-08 -2.756409e-08 -389.01415 0 1335446 -389.01415 -389.01415 2.5938813e-09 4.8526546e-09 1.944665e-09 9.8432435e-10 -389.01415 0 Loop time of 0.906251 on 1 procs for 892 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 = -389.011992799 -389.014149421 -389.014149421 Force two-norm initial, final = 0.475656 6.94212e-12 Force max component initial, final = 0.393435 5.86955e-12 Final line search alpha, max atom move = 1 5.86955e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76758 | 0.76758 | 0.76758 | 0.0 | 84.70 Neigh | 0.03786 | 0.03786 | 0.03786 | 0.0 | 4.18 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 2.81 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.09 Other | | 0.07431 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 84 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 : 1335446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335446 -389.00815 -389.00815 129.23525 149.60103 8.8974191 229.20732 -389.00815 0 1335500 -389.00899 -389.00899 -24.005139 -23.660388 -25.247048 -23.107982 -389.00899 0 1335600 -389.00907 -389.00907 1.0824463 1.4813808 0.64156993 1.1243882 -389.00907 0 1335700 -389.00907 -389.00907 -0.080754703 -0.49193618 0.067763439 0.18190863 -389.00907 0 1335790 -389.00907 -389.00907 -0.03469527 -0.036354403 -0.024558005 -0.043173401 -389.00907 0 Loop time of 0.386581 on 1 procs for 344 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 = -389.00815158 -389.009068544 -389.009068544 Force two-norm initial, final = 0.335812 0.000102259 Force max component initial, final = 0.277286 5.22283e-05 Final line search alpha, max atom move = 1 5.22283e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32197 | 0.32197 | 0.32197 | 0.0 | 83.29 Neigh | 0.020773 | 0.020773 | 0.020773 | 0.0 | 5.37 Comm | 0.011609 | 0.011609 | 0.011609 | 0.0 | 3.00 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.09 Other | | 0.03183 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 43 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 : 1335790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335790 -389.0089 -389.0089 67.108196 76.591826 1.2625934 123.47017 -389.0089 0 1335800 -389.00899 -389.00899 16.977518 21.594962 48.405934 -19.068341 -389.00899 0 1335900 -389.00906 -389.00906 -3.7161278 -4.6949069 -2.1830888 -4.2703878 -389.00906 0 1336000 -389.00906 -389.00906 -1.8902694 -2.8178511 -2.1361551 -0.71680206 -389.00906 0 1336100 -389.00907 -389.00907 -1.7378362 -1.3170423 -2.7066923 -1.189774 -389.00907 0 1336200 -389.00907 -389.00907 0.11062482 0.07311856 0.17606405 0.082691864 -389.00907 0 1336300 -389.00907 -389.00907 0.0053940389 -0.037643076 0.01281571 0.041009483 -389.00907 0 1336400 -389.00907 -389.00907 0.0010445392 0.00083481673 0.0011037348 0.0011950661 -389.00907 0 1336500 -389.00907 -389.00907 4.0165567e-08 2.1934471e-07 1.4072586e-07 -2.3957387e-07 -389.00907 0 1336592 -389.00907 -389.00907 -7.3323602e-09 -7.1777707e-09 -9.7418285e-09 -5.0774815e-09 -389.00907 0 Loop time of 0.801031 on 1 procs for 802 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.008895477 -389.009070228 -389.009070228 Force two-norm initial, final = 0.176948 1.99991e-11 Force max component initial, final = 0.149416 1.17916e-11 Final line search alpha, max atom move = 1 1.17916e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69252 | 0.69252 | 0.69252 | 0.0 | 86.45 Neigh | 0.017932 | 0.017932 | 0.017932 | 0.0 | 2.24 Comm | 0.02257 | 0.02257 | 0.02257 | 0.0 | 2.82 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.09 Other | | 0.0671 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1336592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336592 -389.01287 -389.01287 1.6044395 -3.9257639 -5.4218082 14.16089 -389.01287 0 1336600 -389.0129 -389.0129 -0.90820459 -2.4593597 -1.0393008 0.77404673 -389.0129 0 1336700 -389.0129 -389.0129 -0.086914861 -0.16522257 -0.16498499 0.069462981 -389.0129 0 1336800 -389.0129 -389.0129 -0.0046661028 -0.02951631 -0.044848179 0.060366181 -389.0129 0 1336900 -389.0129 -389.0129 -0.0097983112 -0.010718298 -0.0099761873 -0.0087004486 -389.0129 0 1336998 -389.0129 -389.0129 -1.3557499e-06 1.361911e-05 -8.0355047e-06 -9.6508546e-06 -389.0129 0 Loop time of 0.378643 on 1 procs for 406 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 = -389.012866819 -389.012902494 -389.012902494 Force two-norm initial, final = 0.0269499 1.17664e-07 Force max component initial, final = 0.0171391 2.82388e-08 Final line search alpha, max atom move = 1 2.82388e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33229 | 0.33229 | 0.33229 | 0.0 | 87.76 Neigh | 0.0039225 | 0.0039225 | 0.0039225 | 0.0 | 1.04 Comm | 0.010225 | 0.010225 | 0.010225 | 0.0 | 2.70 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.09 Other | | 0.03176 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1336998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336998 -389.02026 -389.02026 -62.785219 -83.187255 -10.641102 -94.527299 -389.02026 0 1337000 -389.02028 -389.02028 -11.767121 -0.17476365 -45.80156 10.674962 -389.02028 0 1337100 -389.02074 -389.02074 3.4045442 2.1943942 3.8862854 4.132953 -389.02074 0 1337200 -389.02074 -389.02074 0.99425039 1.5639092 0.49839028 0.92045167 -389.02074 0 1337300 -389.02075 -389.02075 0.53454394 1.0654624 0.20576241 0.332407 -389.02075 0 1337400 -389.02075 -389.02075 0.45689431 0.44875423 0.47253823 0.44939048 -389.02075 0 1337500 -389.02075 -389.02075 -0.0058390406 -0.0056850107 -0.006404605 -0.0054275061 -389.02075 0 1337600 -389.02075 -389.02075 0.00021341588 7.7669724e-05 0.0011178376 -0.00055525973 -389.02075 0 1337604 -389.02075 -389.02075 2.9385146e-05 2.5895613e-05 -3.0826074e-06 6.5342431e-05 -389.02075 0 Loop time of 0.603616 on 1 procs for 606 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020263434 -389.020745194 -389.020745194 Force two-norm initial, final = 0.161663 1.9939e-07 Force max component initial, final = 0.114405 7.90813e-08 Final line search alpha, max atom move = 1 7.90813e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51202 | 0.51202 | 0.51202 | 0.0 | 84.83 Neigh | 0.023744 | 0.023744 | 0.023744 | 0.0 | 3.93 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 2.98 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.09 Other | | 0.0492 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1337604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337604 -389.03268 -389.03268 -122.12016 -153.52966 -15.234029 -197.59681 -389.03268 0 1337700 -389.03407 -389.03407 1.4134101 -0.69313244 3.4543251 1.4790378 -389.03407 0 1337800 -389.03408 -389.03408 2.9384219 3.746021 0.42670644 4.6425384 -389.03408 0 1337900 -389.03408 -389.03408 1.0334124 1.2614796 1.5937503 0.24500738 -389.03408 0 1338000 -389.03409 -389.03409 0.080322992 0.038177989 0.12684596 0.07594503 -389.03409 0 1338100 -389.03409 -389.03409 -0.0015546703 -0.088908103 0.024976488 0.059267604 -389.03409 0 1338200 -389.03409 -389.03409 0.00020999792 0.00085526323 -0.00031178984 8.6520374e-05 -389.03409 0 1338236 -389.03409 -389.03409 0.0041478706 0.0042705295 0.005641988 0.0025310942 -389.03409 0 Loop time of 0.663108 on 1 procs for 632 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.032679897 -389.034086805 -389.034086805 Force two-norm initial, final = 0.314887 9.48644e-06 Force max component initial, final = 0.239106 6.82421e-06 Final line search alpha, max atom move = 1 6.82421e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56206 | 0.56206 | 0.56206 | 0.0 | 84.76 Neigh | 0.026649 | 0.026649 | 0.026649 | 0.0 | 4.02 Comm | 0.018842 | 0.018842 | 0.018842 | 0.0 | 2.84 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.10 Other | | 0.05481 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1338236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338236 -389.05261 -389.05261 -172.91849 -208.31669 -20.495361 -289.94342 -389.05261 0 1338300 -389.0551 -389.0551 -1.9404749 -0.76733619 -3.2205323 -1.8335562 -389.0551 0 1338400 -389.05522 -389.05522 2.0463026 2.1630316 3.4801589 0.49571717 -389.05522 0 1338500 -389.05522 -389.05522 0.020226825 -0.059226492 0.08808025 0.031826716 -389.05522 0 1338600 -389.05522 -389.05522 -0.0026892116 -0.011740119 -0.0060554451 0.0097279297 -389.05522 0 1338700 -389.05522 -389.05522 0.00022091839 0.00010690857 0.00025969274 0.00029615385 -389.05522 0 1338800 -389.05522 -389.05522 1.1650073e-05 1.996318e-05 -2.943875e-06 1.7930913e-05 -389.05522 0 1338900 -389.05522 -389.05522 -4.4882383e-09 -1.8672519e-09 -8.1389488e-09 -3.4585143e-09 -389.05522 0 1338942 -389.05522 -389.05522 1.6822033e-09 2.8470624e-10 2.3832306e-09 2.3786729e-09 -389.05522 0 Loop time of 0.705962 on 1 procs for 706 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 = -389.052613066 -389.055215972 -389.055215972 Force two-norm initial, final = 0.447193 6.98845e-12 Force max component initial, final = 0.35074 2.88121e-12 Final line search alpha, max atom move = 1 2.88121e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59461 | 0.59461 | 0.59461 | 0.0 | 84.23 Neigh | 0.032131 | 0.032131 | 0.032131 | 0.0 | 4.55 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.88 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.09 Other | | 0.05805 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 65 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 : 1338942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338942 -389.08254 -389.08254 -212.26227 -242.52339 -27.129992 -367.13344 -389.08254 0 1339000 -389.08606 -389.08606 -0.41708294 -4.8536014 2.8408608 0.76149178 -389.08606 0 1339100 -389.0863 -389.0863 -1.495007 -1.3698134 -1.5613244 -1.5538833 -389.0863 0 1339200 -389.0863 -389.0863 -0.29012463 -0.58755178 -0.11291657 -0.16990556 -389.0863 0 1339300 -389.0863 -389.0863 -0.27253804 -0.24158777 -0.31351216 -0.26251417 -389.0863 0 1339400 -389.0863 -389.0863 -0.00041004307 -0.00030641111 -0.00031932248 -0.00060439561 -389.0863 0 1339500 -389.0863 -389.0863 -9.84826e-07 1.670879e-05 -2.4472015e-06 -1.7216067e-05 -389.0863 0 1339600 -389.0863 -389.0863 -1.0918797e-08 3.1767928e-07 1.200891e-08 -3.6244458e-07 -389.0863 0 1339700 -389.0863 -389.0863 -1.279836e-07 -1.0606956e-07 -1.7141811e-07 -1.0646312e-07 -389.0863 0 1339740 -389.0863 -389.0863 -1.9470133e-09 2.5181183e-09 -2.1131869e-08 1.2772711e-08 -389.0863 0 Loop time of 0.797781 on 1 procs for 798 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 = -389.082544329 -389.086299269 -389.086299269 Force two-norm initial, final = 0.550392 3.03225e-11 Force max component initial, final = 0.443921 2.55334e-11 Final line search alpha, max atom move = 1 2.55334e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69351 | 0.69351 | 0.69351 | 0.0 | 86.93 Neigh | 0.012474 | 0.012474 | 0.012474 | 0.0 | 1.56 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 2.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.06891 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1339740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339740 -389.12373 -389.12373 -236.88657 -252.49899 -34.806191 -423.35454 -389.12373 0 1339800 -389.12803 -389.12803 0.57650862 2.3962402 1.6629896 -2.3297039 -389.12803 0 1339900 -389.12821 -389.12821 2.2503524 2.3011536 2.4111503 2.0387533 -389.12821 0 1340000 -389.12823 -389.12823 0.55808794 0.23699532 0.87985795 0.55741056 -389.12823 0 1340100 -389.12823 -389.12823 -0.21929186 0.55611581 -0.54300239 -0.670989 -389.12823 0 1340200 -389.12823 -389.12823 -0.11898254 -0.32482721 0.32631902 -0.35843944 -389.12823 0 1340300 -389.12823 -389.12823 -0.021105558 -0.023436851 -0.019156009 -0.020723814 -389.12823 0 1340400 -389.12823 -389.12823 -0.0010322946 -0.007678981 0.0052288201 -0.00064672286 -389.12823 0 1340500 -389.12823 -389.12823 9.5325248e-06 1.571339e-06 3.1822543e-05 -4.7963079e-06 -389.12823 0 1340600 -389.12823 -389.12823 2.7220928e-06 -3.0064884e-07 6.1044592e-06 2.3624682e-06 -389.12823 0 1340605 -389.12823 -389.12823 9.8034375e-09 1.4205503e-08 5.0311289e-08 -3.510648e-08 -389.12823 0 Loop time of 0.873962 on 1 procs for 865 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123730232 -389.128230403 -389.128230403 Force two-norm initial, final = 0.616503 3.81246e-10 Force max component initial, final = 0.511635 8.61581e-11 Final line search alpha, max atom move = 1 8.61581e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73617 | 0.73617 | 0.73617 | 0.0 | 84.23 Neigh | 0.039945 | 0.039945 | 0.039945 | 0.0 | 4.57 Comm | 0.02509 | 0.02509 | 0.02509 | 0.0 | 2.87 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.10 Other | | 0.07168 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 90 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 : 1340605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340605 -389.17508 -389.17508 -243.26823 -237.64311 -41.04879 -451.1128 -389.17508 0 1340700 -389.17962 -389.17962 -5.9121294 19.853271 -40.193575 2.6039155 -389.17962 0 1340800 -389.17965 -389.17965 0.016918846 -0.2165649 -0.19005196 0.4573734 -389.17965 0 1340900 -389.17965 -389.17965 0.02006846 0.0015936791 0.32096264 -0.26235094 -389.17965 0 1341000 -389.17965 -389.17965 0.0020679385 -0.014981043 0.0036587768 0.017526081 -389.17965 0 1341004 -389.17965 -389.17965 -0.00074821114 -0.004444112 0.0099815672 -0.0077820886 -389.17965 0 Loop time of 0.406031 on 1 procs for 399 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175079279 -389.179650004 -389.179650004 Force two-norm initial, final = 0.637858 4.00653e-05 Force max component initial, final = 0.544877 1.20475e-05 Final line search alpha, max atom move = 1 1.20475e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33166 | 0.33166 | 0.33166 | 0.0 | 81.68 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 7.35 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 3.01 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.09 Other | | 0.03187 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 65 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 : 1341004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341004 -389.23269 -389.23269 -231.5389 -203.33428 -43.680149 -447.60226 -389.23269 0 1341100 -389.2366 -389.2366 42.804776 37.879789 32.467482 58.067056 -389.2366 0 1341200 -389.23668 -389.23668 -0.59268548 -0.62135744 -0.8167628 -0.33993622 -389.23668 0 1341300 -389.23668 -389.23668 0.37117326 0.8257525 -0.17109774 0.45886502 -389.23668 0 1341400 -389.23668 -389.23668 0.0007258783 0.0015670842 0.0019603611 -0.0013498105 -389.23668 0 1341500 -389.23668 -389.23668 1.0171399e-05 2.364865e-05 -3.7929231e-06 1.065847e-05 -389.23668 0 1341600 -389.23668 -389.23668 1.636029e-08 1.252562e-08 -1.6180749e-07 1.9836273e-07 -389.23668 0 1341700 -389.23668 -389.23668 -6.0680895e-09 -2.4921009e-08 2.1160952e-08 -1.4444212e-08 -389.23668 0 1341800 -389.23668 -389.23668 2.9784074e-09 1.487845e-09 4.6166116e-09 2.8307657e-09 -389.23668 0 1341807 -389.23668 -389.23668 3.7151772e-09 1.0054483e-09 8.0126461e-09 2.1274372e-09 -389.23668 0 Loop time of 0.81751 on 1 procs for 803 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 = -389.23268595 -389.236681481 -389.236681481 Force two-norm initial, final = 0.614964 1.06692e-11 Force max component initial, final = 0.540342 9.66669e-12 Final line search alpha, max atom move = 1 9.66669e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68329 | 0.68329 | 0.68329 | 0.0 | 83.58 Neigh | 0.042017 | 0.042017 | 0.042017 | 0.0 | 5.14 Comm | 0.023728 | 0.023728 | 0.023728 | 0.0 | 2.90 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.10 Other | | 0.06753 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 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 : 1341807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341807 -389.29057 -389.29057 -205.95009 -159.89302 -42.015212 -415.94204 -389.29057 0 1341900 -389.2935 -389.2935 36.25522 28.312138 19.443896 61.009625 -389.2935 0 1342000 -389.2936 -389.2936 -0.84770272 -1.3120391 -0.36586912 -0.86519992 -389.2936 0 1342100 -389.2936 -389.2936 -0.30261017 -0.5140138 -0.38546827 -0.0083484401 -389.2936 0 1342200 -389.2936 -389.2936 -0.1776904 -0.19544962 -0.16306511 -0.17455647 -389.2936 0 1342300 -389.2936 -389.2936 -0.005400607 0.047934849 0.023787446 -0.087924115 -389.2936 0 1342400 -389.2936 -389.2936 0.046098426 0.055256987 0.028983769 0.054054523 -389.2936 0 1342500 -389.2936 -389.2936 0.021658849 0.020609247 0.032658497 0.011708803 -389.2936 0 1342600 -389.2936 -389.2936 7.3395901e-06 -0.00016764111 -2.3761871e-05 0.00021342175 -389.2936 0 1342700 -389.2936 -389.2936 -4.5303283e-07 -2.9085784e-06 -1.185792e-06 2.7352719e-06 -389.2936 0 1342734 -389.2936 -389.2936 3.0349118e-07 2.489838e-06 -9.5056459e-06 7.9262815e-06 -389.2936 0 Loop time of 0.948008 on 1 procs for 927 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290569199 -389.293598597 -389.293598597 Force two-norm initial, final = 0.556668 1.53214e-08 Force max component initial, final = 0.501878 1.14636e-08 Final line search alpha, max atom move = 1 1.14636e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76967 | 0.76967 | 0.76967 | 0.0 | 81.19 Neigh | 0.072057 | 0.072057 | 0.072057 | 0.0 | 7.60 Comm | 0.028967 | 0.028967 | 0.028967 | 0.0 | 3.06 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.10 Other | | 0.07624 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 160 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342734 -389.342 -389.342 -171.23979 -116.47043 -35.819687 -361.42925 -389.342 0 1342800 -389.34389 -389.34389 5.3324948 6.2917339 4.5820207 5.1237297 -389.34389 0 1342900 -389.34397 -389.34397 1.1734446 0.32302739 2.5286218 0.6686847 -389.34397 0 1343000 -389.34397 -389.34397 0.59091447 0.61738636 0.39074715 0.76460991 -389.34397 0 1343100 -389.34397 -389.34397 0.080242232 0.13311006 0.074507631 0.033109011 -389.34397 0 1343200 -389.34397 -389.34397 0.17003566 0.19137506 0.16594587 0.15278604 -389.34397 0 1343300 -389.34397 -389.34397 8.9431498e-05 0.00011224706 7.6662983e-05 7.9384454e-05 -389.34397 0 1343400 -389.34397 -389.34397 2.3705132e-06 1.399759e-05 3.8786045e-06 -1.0764655e-05 -389.34397 0 1343500 -389.34397 -389.34397 -1.4216443e-07 -1.4033901e-07 -1.4864852e-07 -1.3750575e-07 -389.34397 0 1343549 -389.34397 -389.34397 9.9326705e-09 -4.7479259e-09 1.3465798e-09 3.3199358e-08 -389.34397 0 Loop time of 0.823243 on 1 procs for 815 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341995841 -389.343968183 -389.343968183 Force two-norm initial, final = 0.472678 5.08227e-11 Force max component initial, final = 0.435924 4.00473e-11 Final line search alpha, max atom move = 1 4.00473e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70325 | 0.70325 | 0.70325 | 0.0 | 85.42 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 3.12 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 2.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.10 Other | | 0.06926 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1343549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343549 -389.38083 -389.38083 -131.0499 -77.894064 -25.45472 -289.80092 -389.38083 0 1343600 -389.38181 -389.38181 -19.761927 -31.932063 -29.685821 2.3321023 -389.38181 0 1343700 -389.38188 -389.38188 -0.46129161 -0.2107808 -0.59916072 -0.57393333 -389.38188 0 1343800 -389.38188 -389.38188 -0.46848279 -0.64204791 -0.20845452 -0.55494593 -389.38188 0 1343900 -389.38188 -389.38188 0.23624958 0.086176235 0.20504821 0.4175243 -389.38188 0 1344000 -389.38188 -389.38188 -0.0028414208 -0.00861278 0.0038709742 -0.0037824567 -389.38188 0 1344010 -389.38188 -389.38188 -0.0006769052 -0.0011382442 -0.00045397381 -0.00043849764 -389.38188 0 Loop time of 0.490285 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380829146 -389.381876085 -389.381876085 Force two-norm initial, final = 0.370966 5.81897e-06 Force max component initial, final = 0.34942 1.372e-06 Final line search alpha, max atom move = 1 1.372e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40593 | 0.40593 | 0.40593 | 0.0 | 82.80 Neigh | 0.02798 | 0.02798 | 0.02798 | 0.0 | 5.71 Comm | 0.014797 | 0.014797 | 0.014797 | 0.0 | 3.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.10 Other | | 0.04101 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1344010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344010 -389.4025 -389.4025 -89.247753 -49.026772 -12.526901 -206.18959 -389.4025 0 1344100 -389.40288 -389.40288 4.3624957 6.0697171 -0.63122591 7.648996 -389.40288 0 1344200 -389.40289 -389.40289 1.1779296 0.69958748 2.2368894 0.59731183 -389.40289 0 1344300 -389.40289 -389.40289 0.50840352 1.4265187 -0.17087726 0.26956909 -389.40289 0 1344400 -389.40289 -389.40289 0.15182902 0.16479656 0.068186992 0.22250349 -389.40289 0 1344500 -389.40289 -389.40289 -0.0060509976 0.0037346458 0.0077480382 -0.029635677 -389.40289 0 1344600 -389.40289 -389.40289 -0.00032109638 -0.00048282673 -0.00045733735 -2.3125047e-05 -389.40289 0 1344680 -389.40289 -389.40289 -1.437e-05 -9.7713716e-05 -8.843838e-05 0.0001430421 -389.40289 0 Loop time of 0.675444 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402498822 -389.402890175 -389.402890175 Force two-norm initial, final = 0.259054 2.3655e-07 Force max component initial, final = 0.248549 1.72446e-07 Final line search alpha, max atom move = 1 1.72446e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57485 | 0.57485 | 0.57485 | 0.0 | 85.11 Neigh | 0.023337 | 0.023337 | 0.023337 | 0.0 | 3.46 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 2.86 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.05713 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1344680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344680 -389.40444 -389.40444 -44.762016 -25.180498 1.4952182 -110.60077 -389.40444 0 1344700 -389.40449 -389.40449 -11.30596 -11.876355 -11.702866 -10.33866 -389.40449 0 1344800 -389.40451 -389.40451 -4.4843065 -6.9356556 -2.1477406 -4.3695232 -389.40451 0 1344900 -389.40451 -389.40451 -0.8224574 -0.28750947 -0.39888771 -1.780975 -389.40451 0 1345000 -389.40451 -389.40451 -0.94359193 -1.477884 -1.02913 -0.32376172 -389.40451 0 1345100 -389.40451 -389.40451 -0.48215378 -0.47631273 -0.74524607 -0.22490254 -389.40451 0 1345200 -389.40451 -389.40451 -0.46276341 -0.48859675 -0.52517196 -0.37452151 -389.40451 0 1345300 -389.40451 -389.40451 -0.019722475 -0.051615411 0.015121445 -0.022673459 -389.40451 0 1345400 -389.40451 -389.40451 0.054239153 0.062413762 0.048217577 0.05208612 -389.40451 0 1345436 -389.40451 -389.40451 0.00032746917 -0.00092858001 0.0011185848 0.00079240267 -389.40451 0 Loop time of 0.741834 on 1 procs for 756 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404444106 -389.404511622 -389.404511622 Force two-norm initial, final = 0.137376 2.13271e-06 Force max component initial, final = 0.133302 1.34802e-06 Final line search alpha, max atom move = 1 1.34802e-06 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64214 | 0.64214 | 0.64214 | 0.0 | 86.56 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 1.93 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.85 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.09 Other | | 0.06338 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1345436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345436 -389.3862 -389.3862 3.2649796 2.0972703 15.447604 -7.7499353 -389.3862 0 1345500 -389.38632 -389.38632 0.33813038 0.41216145 0.24803947 0.35419021 -389.38632 0 1345600 -389.38632 -389.38632 0.00015771372 -0.0016117375 -0.00014894184 0.0022338205 -389.38632 0 1345700 -389.38632 -389.38632 1.8295542e-06 -1.318935e-05 -2.1491033e-08 1.8699504e-05 -389.38632 0 1345800 -389.38632 -389.38632 3.1748893e-07 5.4320079e-07 2.650587e-07 1.4420729e-07 -389.38632 0 1345900 -389.38632 -389.38632 -5.5064556e-09 -6.6322213e-09 1.4737908e-10 -1.0034525e-08 -389.38632 0 1345911 -389.38632 -389.38632 1.1970103e-08 1.4465452e-08 8.9299415e-09 1.2514916e-08 -389.38632 0 Loop time of 0.477702 on 1 procs for 475 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386203477 -389.38632234 -389.38632234 Force two-norm initial, final = 0.0465135 2.82278e-11 Force max component initial, final = 0.018617 1.74339e-11 Final line search alpha, max atom move = 1 1.74339e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4139 | 0.4139 | 0.4139 | 0.0 | 86.64 Neigh | 0.0073664 | 0.0073664 | 0.0073664 | 0.0 | 1.54 Comm | 0.013186 | 0.013186 | 0.013186 | 0.0 | 2.76 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.04265 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1345911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345911 -389.34969 -389.34969 52.222609 33.666307 27.649216 95.352305 -389.34969 0 1346000 -389.35023 -389.35023 -0.45638408 -1.1731665 -0.39602335 0.20003765 -389.35023 0 1346100 -389.35023 -389.35023 0.63077095 0.89494741 0.65888444 0.33848099 -389.35023 0 1346200 -389.35023 -389.35023 -0.081495531 -0.20451738 -0.25327289 0.21330368 -389.35023 0 1346300 -389.35023 -389.35023 0.15499083 0.15009773 0.16977164 0.14510313 -389.35023 0 1346400 -389.35023 -389.35023 -0.026765655 -0.029598865 -0.030247745 -0.020450355 -389.35023 0 1346500 -389.35023 -389.35023 0.006530013 0.010459783 0.0085730623 0.00055719383 -389.35023 0 1346551 -389.35023 -389.35023 -0.00020875818 -0.00026341863 -0.00054175195 0.00017889603 -389.35023 0 Loop time of 0.625438 on 1 procs for 640 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349688987 -389.350229969 -389.350229969 Force two-norm initial, final = 0.147769 1.04616e-06 Force max component initial, final = 0.114918 6.52978e-07 Final line search alpha, max atom move = 1 6.52978e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5307 | 0.5307 | 0.5307 | 0.0 | 84.85 Neigh | 0.02463 | 0.02463 | 0.02463 | 0.0 | 3.94 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.10 Other | | 0.05133 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1346551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346551 -389.29909 -389.29909 99.784511 68.993769 36.924265 193.4355 -389.29909 0 1346600 -389.30032 -389.30032 -0.099693026 -4.5153792 0.86632214 3.349978 -389.30032 0 1346700 -389.30037 -389.30037 0.42225592 1.2895431 -1.0923683 1.0695929 -389.30037 0 1346800 -389.30037 -389.30037 -0.00058776611 -0.010429824 -0.0015708764 0.010237402 -389.30037 0 1346900 -389.30037 -389.30037 -0.0051965176 -0.0069556506 -0.0062487932 -0.0023851091 -389.30037 0 1346986 -389.30037 -389.30037 -2.9359943e-07 6.90215e-07 -8.0379008e-07 -7.6722321e-07 -389.30037 0 Loop time of 0.433432 on 1 procs for 435 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299093481 -389.300369355 -389.300369355 Force two-norm initial, final = 0.273621 3.07534e-09 Force max component initial, final = 0.233152 9.69048e-10 Final line search alpha, max atom move = 1 9.69048e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36073 | 0.36073 | 0.36073 | 0.0 | 83.23 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 5.44 Comm | 0.01277 | 0.01277 | 0.01277 | 0.0 | 2.95 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.10 Other | | 0.03584 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 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 : 1346986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346986 -389.24031 -389.24031 146.01674 111.88979 43.064936 283.09548 -389.24031 0 1347000 -389.24212 -389.24212 19.313198 46.275144 13.309763 -1.6453116 -389.24212 0 1347100 -389.24253 -389.24253 2.0645416 2.2547069 3.4756839 0.46323415 -389.24253 0 1347200 -389.24254 -389.24254 0.48435975 0.067917524 0.5993449 0.78581683 -389.24254 0 1347300 -389.24254 -389.24254 -0.15168646 -0.079585508 -0.22576578 -0.1497081 -389.24254 0 1347400 -389.24254 -389.24254 0.10017291 0.0472074 0.10327115 0.15004017 -389.24254 0 1347500 -389.24254 -389.24254 -0.00015311567 -0.00020736946 -0.00012696169 -0.00012501584 -389.24254 0 1347600 -389.24254 -389.24254 1.2232427e-06 -1.4701306e-06 1.03109e-06 4.1087687e-06 -389.24254 0 1347700 -389.24254 -389.24254 -2.1880219e-10 4.6151405e-08 -5.7951419e-08 1.1143607e-08 -389.24254 0 1347719 -389.24254 -389.24254 2.1372076e-08 1.991717e-08 2.5563811e-08 1.8635246e-08 -389.24254 0 Loop time of 0.753385 on 1 procs for 733 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240312077 -389.24254017 -389.24254017 Force two-norm initial, final = 0.393622 4.67313e-11 Force max component initial, final = 0.341292 3.08308e-11 Final line search alpha, max atom move = 1 3.08308e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63577 | 0.63577 | 0.63577 | 0.0 | 84.39 Neigh | 0.032881 | 0.032881 | 0.032881 | 0.0 | 4.36 Comm | 0.021726 | 0.021726 | 0.021726 | 0.0 | 2.88 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.10 Other | | 0.06212 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 76 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 : 1347719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347719 -389.18011 -389.18011 187.11513 158.01769 45.326482 358.0012 -389.18011 0 1347800 -389.18325 -389.18325 8.6810935 8.3333674 11.711859 5.9980545 -389.18325 0 1347900 -389.18333 -389.18333 1.310647 4.317025 -1.7353548 1.3502707 -389.18333 0 1348000 -389.18333 -389.18333 0.52973923 1.2625195 0.050206845 0.27649133 -389.18333 0 1348100 -389.18334 -389.18334 -0.15578534 -0.11679327 -0.19748366 -0.15307908 -389.18334 0 1348200 -389.18334 -389.18334 0.01567162 0.068629526 -0.087088457 0.065473791 -389.18334 0 1348283 -389.18334 -389.18334 -3.2603152e-05 -0.00014149211 0.00042057591 -0.00037689326 -389.18334 0 Loop time of 0.60435 on 1 procs for 564 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 = -389.180106641 -389.183335703 -389.183335703 Force two-norm initial, final = 0.497815 1.24207e-06 Force max component initial, final = 0.431731 5.07472e-07 Final line search alpha, max atom move = 1 5.07472e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50487 | 0.50487 | 0.50487 | 0.0 | 83.54 Neigh | 0.030317 | 0.030317 | 0.030317 | 0.0 | 5.02 Comm | 0.017931 | 0.017931 | 0.017931 | 0.0 | 2.97 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.09 Other | | 0.05059 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1348283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348283 -389.22692 -389.22692 -195.80615 -73.242307 -136.21572 -377.96043 -389.22692 0 1348300 -389.2288 -389.2288 -4.6286964 -6.9316027 -8.3936038 1.4391174 -389.2288 0 1348400 -389.22945 -389.22945 -6.029681 -0.5286406 -10.41569 -7.1447123 -389.22945 0 1348500 -389.22945 -389.22945 0.66692564 0.62180413 0.64083758 0.73813519 -389.22945 0 1348600 -389.22945 -389.22945 0.16635826 0.037508282 0.37372181 0.087844683 -389.22945 0 1348700 -389.22945 -389.22945 0.0021492874 -0.026190186 0.023799175 0.008838873 -389.22945 0 1348800 -389.22945 -389.22945 1.769549e-05 -0.00012129829 0.00016560487 8.7798884e-06 -389.22945 0 1348900 -389.22945 -389.22945 -2.6522465e-08 5.2713653e-07 -1.5675556e-07 -4.4994836e-07 -389.22945 0 1349000 -389.22945 -389.22945 -6.0950853e-09 1.2997404e-07 -3.6984913e-08 -1.1127438e-07 -389.22945 0 1349100 -389.22945 -389.22945 -2.2944156e-09 -4.1765563e-09 5.9780361e-09 -8.6847266e-09 -389.22945 0 Loop time of 0.819277 on 1 procs for 817 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226924588 -389.229452566 -389.229452566 Force two-norm initial, final = 0.506217 1.40209e-11 Force max component initial, final = 0.455992 1.04789e-11 Final line search alpha, max atom move = 1 1.04789e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69655 | 0.69655 | 0.69655 | 0.0 | 85.02 Neigh | 0.031267 | 0.031267 | 0.031267 | 0.0 | 3.82 Comm | 0.023027 | 0.023027 | 0.023027 | 0.0 | 2.81 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.10 Other | | 0.06746 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 62 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 : 1349100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349100 -389.17077 -389.17077 197.84445 175.45987 37.107152 380.96632 -389.17077 0 1349200 -389.17392 -389.17392 7.221664 9.1607231 -8.6657936 21.170062 -389.17392 0 1349300 -389.17396 -389.17396 0.50422775 0.065423905 -4.6272855 6.0745449 -389.17396 0 1349400 -389.17396 -389.17396 -0.0055319136 0.0039554573 -0.010944472 -0.0096067264 -389.17396 0 1349500 -389.17396 -389.17396 -0.024248143 -0.028778014 -0.021829573 -0.022136844 -389.17396 0 1349553 -389.17396 -389.17396 5.7691396e-05 8.616595e-05 -0.00025363733 0.00034054556 -389.17396 0 Loop time of 0.467266 on 1 procs for 453 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170770721 -389.173964273 -389.173964273 Force two-norm initial, final = 0.527129 5.61458e-07 Force max component initial, final = 0.459432 4.10643e-07 Final line search alpha, max atom move = 1 4.10643e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39168 | 0.39168 | 0.39168 | 0.0 | 83.82 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 4.98 Comm | 0.013231 | 0.013231 | 0.013231 | 0.0 | 2.83 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.09 Other | | 0.03861 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 55 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 : 1349553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349553 -389.12244 -389.12244 216.43787 204.78158 33.69581 410.83623 -389.12244 0 1349600 -389.12558 -389.12558 -18.993369 -12.613556 -22.957491 -21.40906 -389.12558 0 1349700 -389.12599 -389.12599 2.544096 2.3389718 2.8197716 2.4735445 -389.12599 0 1349800 -389.12599 -389.12599 -0.42508548 -0.74487728 -0.51565135 -0.014727831 -389.12599 0 1349900 -389.126 -389.126 -0.48184474 -0.6413863 -0.19382049 -0.61032744 -389.126 0 1350000 -389.126 -389.126 -0.005121613 0.12829336 -0.04254729 -0.10111091 -389.126 0 1350100 -389.126 -389.126 -0.037681437 -0.039044035 -0.041820245 -0.032180031 -389.126 0 1350200 -389.126 -389.126 -1.3653045e-06 9.4220572e-08 -1.473969e-06 -2.7161651e-06 -389.126 0 1350300 -389.126 -389.126 -2.4780942e-06 -4.4784309e-06 -1.2828951e-05 9.8730997e-06 -389.126 0 1350400 -389.126 -389.126 1.2149599e-09 3.6283282e-09 6.8133108e-09 -6.7967592e-09 -389.126 0 1350426 -389.126 -389.126 7.3353804e-09 1.0040027e-08 4.8245781e-09 7.1415362e-09 -389.126 0 Loop time of 0.896405 on 1 procs for 873 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122442311 -389.125995952 -389.125995952 Force two-norm initial, final = 0.572423 1.81573e-11 Force max component initial, final = 0.495671 1.21177e-11 Final line search alpha, max atom move = 1 1.21177e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75135 | 0.75135 | 0.75135 | 0.0 | 83.82 Neigh | 0.043115 | 0.043115 | 0.043115 | 0.0 | 4.81 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 2.90 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.10 Other | | 0.07491 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1350426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350426 -389.0855 -389.0855 217.62148 216.607 28.328008 407.92942 -389.0855 0 1350500 -389.08872 -389.08872 8.0175808 8.6316614 3.7956435 11.625438 -389.08872 0 1350600 -389.08884 -389.08884 0.30493779 0.21213295 -0.33886026 1.0415407 -389.08884 0 1350700 -389.08884 -389.08884 -0.09010257 -0.10668084 -0.11648379 -0.047143083 -389.08884 0 1350800 -389.08884 -389.08884 0.0035317604 0.011534869 -0.0065640676 0.0056244801 -389.08884 0 1350900 -389.08884 -389.08884 -5.1455675e-05 -0.00016646795 -0.0035661487 0.0035782497 -389.08884 0 1351000 -389.08884 -389.08884 2.8272018e-05 3.5384806e-05 3.6499472e-05 1.2931777e-05 -389.08884 0 1351100 -389.08884 -389.08884 2.6393192e-07 -1.2692257e-06 1.2520579e-06 8.0896351e-07 -389.08884 0 1351200 -389.08884 -389.08884 -6.9796441e-09 -6.7787286e-09 1.0650539e-08 -2.4810743e-08 -389.08884 0 1351229 -389.08884 -389.08884 -2.5135993e-08 1.0202391e-08 -7.7742071e-08 -7.8682976e-09 -389.08884 0 Loop time of 0.81161 on 1 procs for 803 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 = -389.085495435 -389.088842392 -389.088842392 Force two-norm initial, final = 0.572501 9.73098e-11 Force max component initial, final = 0.492412 9.39163e-11 Final line search alpha, max atom move = 1 9.39163e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69239 | 0.69239 | 0.69239 | 0.0 | 85.31 Neigh | 0.028 | 0.028 | 0.028 | 0.0 | 3.45 Comm | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.81 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Other | | 0.06742 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 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 : 1351229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351229 -389.06084 -389.06084 199.19095 205.24986 22.249352 370.07363 -389.06084 0 1351300 -389.06329 -389.06329 17.676235 15.034281 19.342711 18.651712 -389.06329 0 1351400 -389.06341 -389.06341 5.6716756 1.4531566 9.234234 6.3276363 -389.06341 0 1351500 -389.06341 -389.06341 -0.0023180408 -0.0057229734 -0.0014939413 0.00026279237 -389.06341 0 1351507 -389.06341 -389.06341 0.096257907 0.11665789 0.095465409 0.07665042 -389.06341 0 Loop time of 0.319288 on 1 procs for 278 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06083686 -389.063408363 -389.063408363 Force two-norm initial, final = 0.521998 0.000210613 Force max component initial, final = 0.446951 0.000140935 Final line search alpha, max atom move = 1 0.000140935 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23818 | 0.23818 | 0.23818 | 0.0 | 74.60 Neigh | 0.045976 | 0.045976 | 0.045976 | 0.0 | 14.40 Comm | 0.010476 | 0.010476 | 0.010476 | 0.0 | 3.28 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.08 Other | | 0.02434 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 96 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 : 1351507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351507 -389.04709 -389.04709 161.56712 168.38684 16.309765 300.00474 -389.04709 0 1351600 -389.04857 -389.04857 -3.5426933 -7.645238 1.0196006 -4.0024425 -389.04857 0 1351700 -389.04859 -389.04859 0.44254976 0.21078534 0.74926001 0.36760393 -389.04859 0 1351800 -389.04859 -389.04859 -0.0028147104 -0.0013821456 -0.0059236294 -0.0011383561 -389.04859 0 1351900 -389.04859 -389.04859 3.7899755e-07 -8.5102911e-06 1.3075711e-05 -3.4284269e-06 -389.04859 0 1352000 -389.04859 -389.04859 -7.8489778e-09 3.9591368e-08 8.9199256e-08 -1.5233756e-07 -389.04859 0 1352100 -389.04859 -389.04859 -1.4639551e-09 1.5921462e-09 -2.8053524e-09 -3.1786591e-09 -389.04859 0 1352121 -389.04859 -389.04859 1.2446149e-09 2.5702078e-09 9.9862944e-10 1.6500733e-10 -389.04859 0 Loop time of 0.631514 on 1 procs for 614 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047091987 -389.048592584 -389.048592584 Force two-norm initial, final = 0.422507 7.58649e-12 Force max component initial, final = 0.362501 3.10638e-12 Final line search alpha, max atom move = 1 3.10638e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53169 | 0.53169 | 0.53169 | 0.0 | 84.19 Neigh | 0.029205 | 0.029205 | 0.029205 | 0.0 | 4.62 Comm | 0.017957 | 0.017957 | 0.017957 | 0.0 | 2.84 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.09 Other | | 0.05195 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 67 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 : 1352121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352121 -389.04186 -389.04186 110.50856 110.78829 11.104697 209.6327 -389.04186 0 1352200 -389.04241 -389.04241 -4.2505359 -12.120838 3.9114576 -4.5422271 -389.04241 0 1352300 -389.04243 -389.04243 -0.31968066 -1.2756732 -0.019682945 0.33631414 -389.04243 0 1352400 -389.04244 -389.04244 0.034406581 0.0439219 0.018630884 0.040666958 -389.04244 0 1352500 -389.04244 -389.04244 -0.00028320889 0.00040293844 0.00017685547 -0.0014294206 -389.04244 0 1352600 -389.04244 -389.04244 0.00010371979 -1.0295501e-05 0.00036441632 -4.2961462e-05 -389.04244 0 1352700 -389.04244 -389.04244 -1.7259859e-07 -2.5500024e-07 -1.3054356e-07 -1.3225197e-07 -389.04244 0 1352780 -389.04244 -389.04244 2.0157314e-09 2.7191585e-09 2.495069e-09 8.329666e-10 -389.04244 0 Loop time of 0.672877 on 1 procs for 659 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 = -389.041861683 -389.042435016 -389.042435016 Force two-norm initial, final = 0.289683 2.62959e-11 Force max component initial, final = 0.2534 5.55914e-12 Final line search alpha, max atom move = 1 5.55914e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56594 | 0.56594 | 0.56594 | 0.0 | 84.11 Neigh | 0.031815 | 0.031815 | 0.031815 | 0.0 | 4.73 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 2.82 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.10 Other | | 0.05534 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1352780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352780 -389.04323 -389.04323 52.044415 39.949604 6.6262179 109.55742 -389.04323 0 1352800 -389.04328 -389.04328 3.418298 2.6487377 4.4130494 3.1931069 -389.04328 0 1352900 -389.0433 -389.0433 0.086980684 0.080750318 0.28285871 -0.10266698 -389.0433 0 1353000 -389.0433 -389.0433 0.39468253 0.31976951 0.29122965 0.57304844 -389.0433 0 1353090 -389.0433 -389.0433 -0.029773946 -0.011279433 -0.016258917 -0.061783489 -389.0433 0 Loop time of 0.32902 on 1 procs for 310 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.043225854 -389.043304478 -389.043304478 Force two-norm initial, final = 0.141733 9.38532e-05 Force max component initial, final = 0.132464 7.46987e-05 Final line search alpha, max atom move = 1 7.46987e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28353 | 0.28353 | 0.28353 | 0.0 | 86.17 Neigh | 0.008183 | 0.008183 | 0.008183 | 0.0 | 2.49 Comm | 0.0090151 | 0.0090151 | 0.0090151 | 0.0 | 2.74 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.09 Other | | 0.02791 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1353090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353090 -389.05038 -389.05038 -7.8117492 -33.953518 3.760384 6.7578863 -389.05038 0 1353100 -389.05048 -389.05048 -3.3465956 -19.347801 17.193281 -7.8852667 -389.05048 0 1353200 -389.05049 -389.05049 1.175681 3.6126274 0.049993103 -0.13557756 -389.05049 0 1353300 -389.05049 -389.05049 1.0986041 0.31673583 0.86476521 2.1143114 -389.05049 0 1353400 -389.05049 -389.05049 0.1958366 -0.011162874 0.55866541 0.04000726 -389.05049 0 1353500 -389.05049 -389.05049 0.053331719 -0.14499784 0.062693393 0.2422996 -389.05049 0 1353600 -389.05049 -389.05049 0.00025296223 -0.0035481645 -0.0031582452 0.0074652964 -389.05049 0 1353700 -389.05049 -389.05049 0.00045033112 0.00026306364 -0.00037174047 0.0014596702 -389.05049 0 1353800 -389.05049 -389.05049 -0.00061107423 -0.00044135265 -0.00081155588 -0.00058031416 -389.05049 0 1353900 -389.05049 -389.05049 7.2325192e-08 -1.6440832e-07 3.7347637e-07 7.9075241e-09 -389.05049 0 1353994 -389.05049 -389.05049 -4.0878969e-08 -7.0602576e-08 -4.2378118e-08 -9.6562142e-09 -389.05049 0 Loop time of 0.914154 on 1 procs for 904 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050381025 -389.050493845 -389.050493845 Force two-norm initial, final = 0.053569 1.00476e-10 Force max component initial, final = 0.0410567 8.53734e-11 Final line search alpha, max atom move = 1 8.53734e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80171 | 0.80171 | 0.80171 | 0.0 | 87.70 Neigh | 0.010022 | 0.010022 | 0.010022 | 0.0 | 1.10 Comm | 0.024537 | 0.024537 | 0.024537 | 0.0 | 2.68 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.0768 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1353994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353994 -389.0637 -389.0637 -64.514033 -102.53747 2.3748783 -93.379502 -389.0637 0 1354000 -389.06409 -389.06409 -16.326473 -13.560266 -18.645466 -16.773689 -389.06409 0 1354100 -389.06432 -389.06432 -1.628181 2.1203127 -5.5214517 -1.4834041 -389.06432 0 1354200 -389.06432 -389.06432 -1.0975131 -1.9377104 0.1976091 -1.552438 -389.06432 0 1354300 -389.06432 -389.06432 -0.33057715 -0.11954808 -0.55037256 -0.32181082 -389.06432 0 1354400 -389.06432 -389.06432 -0.29833954 -0.080522692 -0.36421169 -0.45028424 -389.06432 0 1354500 -389.06432 -389.06432 -0.12239001 -0.11318598 -0.14371928 -0.11026475 -389.06432 0 1354600 -389.06432 -389.06432 -0.14630624 -0.18231419 -0.1539233 -0.10268123 -389.06432 0 1354700 -389.06432 -389.06432 0.0083622111 0.06774181 -0.015643037 -0.027012139 -389.06432 0 1354800 -389.06432 -389.06432 -0.00019128165 -0.00159441 -0.0084223948 0.0094429599 -389.06432 0 1354900 -389.06432 -389.06432 -1.0797414e-05 4.0882844e-06 -1.8270497e-05 -1.8210029e-05 -389.06432 0 1355000 -389.06432 -389.06432 2.6402848e-07 2.6731599e-07 3.8522413e-07 1.3954533e-07 -389.06432 0 1355026 -389.06432 -389.06432 8.2477421e-08 8.3910507e-08 9.7041256e-08 6.6480498e-08 -389.06432 0 Loop time of 1.03798 on 1 procs for 1032 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.063703328 -389.064320662 -389.064320662 Force two-norm initial, final = 0.179507 1.77137e-10 Force max component initial, final = 0.123982 1.17304e-10 Final line search alpha, max atom move = 1 1.17304e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90688 | 0.90688 | 0.90688 | 0.0 | 87.37 Neigh | 0.01429 | 0.01429 | 0.01429 | 0.0 | 1.38 Comm | 0.028025 | 0.028025 | 0.028025 | 0.0 | 2.70 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.09 Other | | 0.08758 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 32 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 : 1355026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355026 -389.08435 -389.08435 -115.1758 -160.07274 0.80544921 -186.26013 -389.08435 0 1355100 -389.08574 -389.08574 -4.1132412 -8.8986471 0.4541449 -3.8952215 -389.08574 0 1355200 -389.08578 -389.08578 -1.5383381 -3.1768855 -0.54335179 -0.89477702 -389.08578 0 1355300 -389.08578 -389.08578 -1.2748292 0.21683938 -1.3091578 -2.7321693 -389.08578 0 1355400 -389.08578 -389.08578 0.60627428 0.49905148 0.765444 0.55432735 -389.08578 0 1355500 -389.08578 -389.08578 -0.033554516 -0.029615925 -0.038603167 -0.032444457 -389.08578 0 1355600 -389.08578 -389.08578 -4.086035e-05 -3.5119278e-05 -2.2088001e-05 -6.5373771e-05 -389.08578 0 1355700 -389.08578 -389.08578 5.949404e-09 7.3505504e-08 2.5567638e-08 -8.122493e-08 -389.08578 0 1355800 -389.08578 -389.08578 -3.9601807e-08 3.8819331e-07 -2.8504996e-07 -2.2194878e-07 -389.08578 0 1355900 -389.08578 -389.08578 -3.9325339e-09 -4.4865479e-09 -5.5160734e-09 -1.7949803e-09 -389.08578 0 1355911 -389.08578 -389.08578 -5.3571461e-09 -1.379809e-08 -7.8179677e-09 5.5446196e-09 -389.08578 0 Loop time of 0.864855 on 1 procs for 885 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084353334 -389.085777854 -389.085777854 Force two-norm initial, final = 0.310832 2.05241e-11 Force max component initial, final = 0.225173 1.66787e-11 Final line search alpha, max atom move = 1 1.66787e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7521 | 0.7521 | 0.7521 | 0.0 | 86.96 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.74 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.10 Other | | 0.07292 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1355911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355911 -389.11358 -389.11358 -155.47245 -199.63421 -2.0240967 -264.75905 -389.11358 0 1356000 -389.11581 -389.11581 -5.9410101 4.0217101 3.6834182 -25.528159 -389.11581 0 1356100 -389.11585 -389.11585 0.037945311 1.5193348 0.39047672 -1.7959755 -389.11585 0 1356200 -389.11585 -389.11585 0.042927397 0.081478067 0.098709574 -0.05140545 -389.11585 0 1356300 -389.11585 -389.11585 0.00014452576 -0.028681428 0.028327533 0.00078747299 -389.11585 0 1356400 -389.11585 -389.11585 -0.0011000841 -0.0010954442 -0.0014248919 -0.00077991624 -389.11585 0 1356500 -389.11585 -389.11585 6.6003105e-07 3.57293e-06 -3.9560661e-06 2.3632293e-06 -389.11585 0 1356600 -389.11585 -389.11585 4.9504246e-06 5.5658027e-06 4.484007e-06 4.801464e-06 -389.11585 0 1356700 -389.11585 -389.11585 -7.1935788e-09 -1.9301028e-08 -3.2778719e-08 3.0499011e-08 -389.11585 0 1356718 -389.11585 -389.11585 -1.3917969e-09 2.1430087e-09 -3.9084618e-09 -2.4099376e-09 -389.11585 0 Loop time of 0.862053 on 1 procs for 807 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 = -389.11357749 -389.115850227 -389.115850227 Force two-norm initial, final = 0.416853 8.58179e-12 Force max component initial, final = 0.319977 4.72092e-12 Final line search alpha, max atom move = 1 4.72092e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72975 | 0.72975 | 0.72975 | 0.0 | 84.65 Neigh | 0.034339 | 0.034339 | 0.034339 | 0.0 | 3.98 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 2.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.10 Other | | 0.07229 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 74 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 : 1356718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356718 -389.15179 -389.15179 -182.41799 -217.17653 -6.3951207 -323.68233 -389.15179 0 1356800 -389.15462 -389.15462 3.5421372 5.5830881 6.0387223 -0.99539888 -389.15462 0 1356900 -389.15467 -389.15467 -3.5527663 -4.656782 -2.8221619 -3.1793551 -389.15467 0 1357000 -389.15467 -389.15467 -1.658114 -2.3716664 -0.65238579 -1.9502897 -389.15467 0 1357100 -389.15467 -389.15467 -0.30702228 -1.0843256 0.26664091 -0.10338212 -389.15467 0 1357200 -389.15467 -389.15467 0.0060708726 -0.0099602894 -0.068112023 0.096284931 -389.15467 0 1357227 -389.15467 -389.15467 0.017934742 -0.050491605 -0.0042152949 0.10851113 -389.15467 0 Loop time of 0.565613 on 1 procs for 509 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.151786868 -389.154672265 -389.154672265 Force two-norm initial, final = 0.488579 0.00017282 Force max component initial, final = 0.39104 0.000131093 Final line search alpha, max atom move = 1 0.000131093 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4605 | 0.4605 | 0.4605 | 0.0 | 81.42 Neigh | 0.042617 | 0.042617 | 0.042617 | 0.0 | 7.53 Comm | 0.016741 | 0.016741 | 0.016741 | 0.0 | 2.96 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.09 Other | | 0.04515 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 88 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 : 1357227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357227 -389.19774 -389.19774 -194.18072 -212.13094 -11.510786 -358.90042 -389.19774 0 1357300 -389.20074 -389.20074 -34.927064 -37.281503 -36.889327 -30.610361 -389.20074 0 1357400 -389.20081 -389.20081 -0.32145704 0.73595968 1.6998449 -3.4001757 -389.20081 0 1357500 -389.20081 -389.20081 0.50703197 0.7556759 0.81559879 -0.050178791 -389.20081 0 1357600 -389.20081 -389.20081 0.075824396 0.16284169 0.058432398 0.0061991022 -389.20081 0 1357700 -389.20081 -389.20081 0.024854893 0.024708608 0.021158375 0.028697696 -389.20081 0 1357798 -389.20081 -389.20081 5.0454078e-06 -6.4536793e-05 0.0001632895 -8.3616481e-05 -389.20081 0 Loop time of 0.607319 on 1 procs for 571 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197743118 -389.200812239 -389.200812239 Force two-norm initial, final = 0.521652 2.71908e-07 Force max component initial, final = 0.433404 1.97065e-07 Final line search alpha, max atom move = 1 1.97065e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.513 | 0.513 | 0.513 | 0.0 | 84.47 Neigh | 0.025664 | 0.025664 | 0.025664 | 0.0 | 4.23 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.88 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.05048 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 50 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 : 1357798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357798 -389.24819 -389.24819 -189.59511 -187.22301 -14.830566 -366.73176 -389.24819 0 1357800 -389.24831 -389.24831 -28.579625 -33.365948 -75.480888 23.107962 -389.24831 0 1357900 -389.25096 -389.25096 8.5634695 12.741184 10.136776 2.812449 -389.25096 0 1358000 -389.25098 -389.25098 0.048517014 0.44595835 -0.34647149 0.046064175 -389.25098 0 1358100 -389.25098 -389.25098 -0.12474617 -0.53646609 -0.017467212 0.17969478 -389.25098 0 1358200 -389.25098 -389.25098 0.00080997092 -0.0026759421 -0.054587573 0.059693428 -389.25098 0 1358300 -389.25098 -389.25098 0.00033636565 0.0023069116 -0.0084904413 0.0071926267 -389.25098 0 1358400 -389.25098 -389.25098 -5.4167952e-05 -6.0872928e-05 -5.8669933e-05 -4.2960995e-05 -389.25098 0 1358500 -389.25098 -389.25098 -4.9308956e-07 -5.1010136e-07 -8.7901073e-07 -9.015658e-08 -389.25098 0 1358600 -389.25098 -389.25098 6.4592393e-09 5.3365756e-09 2.8049279e-09 1.1236214e-08 -389.25098 0 1358663 -389.25098 -389.25098 2.3252152e-09 -2.3924463e-09 5.6697905e-09 3.6983014e-09 -389.25098 0 Loop time of 0.89868 on 1 procs for 865 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248192487 -389.250979821 -389.250979821 Force two-norm initial, final = 0.514385 1.8181e-11 Force max component initial, final = 0.442673 6.84004e-12 Final line search alpha, max atom move = 1 6.84004e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75243 | 0.75243 | 0.75243 | 0.0 | 83.73 Neigh | 0.047046 | 0.047046 | 0.047046 | 0.0 | 5.24 Comm | 0.025815 | 0.025815 | 0.025815 | 0.0 | 2.87 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.07245 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 98 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 : 1358663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358663 -389.29818 -389.29818 -170.99363 -150.08 -15.046189 -347.8547 -389.29818 0 1358700 -389.30013 -389.30013 -8.5787067 -17.603853 -1.9716674 -6.1605997 -389.30013 0 1358800 -389.30034 -389.30034 -2.4682031 -2.7188548 -2.2847493 -2.4010053 -389.30034 0 1358900 -389.30035 -389.30035 -0.030327002 0.012932297 -0.012629138 -0.091284165 -389.30035 0 1359000 -389.30035 -389.30035 -0.02322197 -0.12009568 0.035561607 0.014868167 -389.30035 0 1359100 -389.30035 -389.30035 0.027606119 -0.021435111 0.032214578 0.07203889 -389.30035 0 1359200 -389.30035 -389.30035 -0.00018538195 -0.00024009953 -9.2604762e-05 -0.00022344155 -389.30035 0 1359263 -389.30035 -389.30035 2.6057473e-06 3.9747426e-06 2.2087398e-06 1.6337596e-06 -389.30035 0 Loop time of 0.628144 on 1 procs for 600 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2981774 -389.300346327 -389.300346327 Force two-norm initial, final = 0.472075 2.97356e-08 Force max component initial, final = 0.419721 6.72939e-09 Final line search alpha, max atom move = 1 6.72939e-09 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52429 | 0.52429 | 0.52429 | 0.0 | 83.47 Neigh | 0.034733 | 0.034733 | 0.034733 | 0.0 | 5.53 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 2.85 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.09 Other | | 0.05054 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1359263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359263 -389.34191 -389.34191 -142.9575 -110.61635 -11.845644 -306.4105 -389.34191 0 1359300 -389.34322 -389.34322 2.3374363 10.81412 -3.5585236 -0.24328752 -389.34322 0 1359400 -389.34334 -389.34334 0.21767101 2.3473895 1.3770242 -3.0714006 -389.34334 0 1359500 -389.34334 -389.34334 0.78802609 1.4859739 -0.14073425 1.0188387 -389.34334 0 1359600 -389.34334 -389.34334 0.4451432 0.28890057 0.28219838 0.76433064 -389.34334 0 1359700 -389.34334 -389.34334 -0.0045724404 -0.0073411111 -0.0032541457 -0.0031220646 -389.34334 0 1359800 -389.34334 -389.34334 -0.00012298252 -7.0995439e-05 -0.00015219969 -0.00014575242 -389.34334 0 1359900 -389.34334 -389.34334 -9.3008563e-06 -1.9437139e-05 -5.6926767e-06 -2.772753e-06 -389.34334 0 1360000 -389.34334 -389.34334 1.4077935e-06 1.6082924e-06 1.3108514e-06 1.3042368e-06 -389.34334 0 1360083 -389.34334 -389.34334 8.5506197e-09 1.4441154e-08 9.912243e-09 1.2984626e-09 -389.34334 0 Loop time of 0.848993 on 1 procs for 820 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341913742 -389.343337912 -389.343337912 Force two-norm initial, final = 0.404041 2.73263e-11 Force max component initial, final = 0.36959 1.7414e-11 Final line search alpha, max atom move = 1 1.7414e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73015 | 0.73015 | 0.73015 | 0.0 | 86.00 Neigh | 0.024218 | 0.024218 | 0.024218 | 0.0 | 2.85 Comm | 0.023318 | 0.023318 | 0.023318 | 0.0 | 2.75 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.09 Other | | 0.07034 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1360083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360083 -389.37384 -389.37384 -109.18999 -75.318727 -5.310894 -246.94035 -389.37384 0 1360100 -389.37441 -389.37441 -19.097725 23.189198 -44.948421 -35.53395 -389.37441 0 1360200 -389.37457 -389.37457 -1.4181293 -3.6783529 -1.5576015 0.98156643 -389.37457 0 1360300 -389.37457 -389.37457 -0.2743067 -0.0040076945 -0.32932987 -0.48958253 -389.37457 0 1360400 -389.37457 -389.37457 -0.41225925 -0.50026898 0.059241246 -0.79575001 -389.37457 0 1360500 -389.37458 -389.37458 -0.013198278 -0.030411434 -0.0042183834 -0.0049650181 -389.37458 0 1360600 -389.37458 -389.37458 0.00026199082 0.003189467 -0.0040356168 0.0016321223 -389.37458 0 1360642 -389.37458 -389.37458 -0.0077786747 -0.011949655 -0.0056387512 -0.0057476179 -389.37458 0 Loop time of 0.55612 on 1 procs for 559 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 = -389.373835604 -389.374575121 -389.374575121 Force two-norm initial, final = 0.317693 1.7377e-05 Force max component initial, final = 0.297777 1.44064e-05 Final line search alpha, max atom move = 1 1.44064e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46927 | 0.46927 | 0.46927 | 0.0 | 84.38 Neigh | 0.026534 | 0.026534 | 0.026534 | 0.0 | 4.77 Comm | 0.015746 | 0.015746 | 0.015746 | 0.0 | 2.83 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04398 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1360642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360642 -389.38955 -389.38955 -72.011034 -46.407493 4.1216099 -173.74722 -389.38955 0 1360700 -389.38978 -389.38978 -4.4965124 -26.476007 13.083698 -0.097227785 -389.38978 0 1360800 -389.3898 -389.3898 0.53253221 1.4806504 -0.28272116 0.39966735 -389.3898 0 1360900 -389.3898 -389.3898 0.2192558 -0.067147299 0.46641754 0.25849715 -389.3898 0 1361000 -389.3898 -389.3898 0.0026071639 0.00010883324 0.0086235109 -0.00091085244 -389.3898 0 1361100 -389.3898 -389.3898 0.0023935018 0.0021168524 0.0030146592 0.0020489936 -389.3898 0 1361200 -389.3898 -389.3898 1.2608762e-05 1.4875815e-05 1.0538302e-05 1.2412168e-05 -389.3898 0 1361300 -389.3898 -389.3898 7.4446541e-09 -3.5588131e-09 2.7972218e-09 2.3095553e-08 -389.3898 0 1361321 -389.3898 -389.3898 -1.9183104e-09 -2.2619305e-09 -3.5937104e-09 1.007097e-10 -389.3898 0 Loop time of 0.689651 on 1 procs for 679 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389546348 -389.3897976 -389.3897976 Force two-norm initial, final = 0.218897 6.2792e-12 Force max component initial, final = 0.209474 4.33185e-12 Final line search alpha, max atom move = 1 4.33185e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59602 | 0.59602 | 0.59602 | 0.0 | 86.42 Neigh | 0.015708 | 0.015708 | 0.015708 | 0.0 | 2.28 Comm | 0.019033 | 0.019033 | 0.019033 | 0.0 | 2.76 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.05807 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1361321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361321 -389.38642 -389.38642 -31.422773 -22.8742 16.18312 -87.577238 -389.38642 0 1361400 -389.38647 -389.38647 -0.21958977 -0.84736469 -0.49174617 0.68034155 -389.38647 0 1361500 -389.38647 -389.38647 0.093189898 0.49076032 -0.12838526 -0.082805368 -389.38647 0 1361600 -389.38647 -389.38647 0.00034550552 0.00094882981 0.00043809998 -0.00035041323 -389.38647 0 1361700 -389.38647 -389.38647 -1.7654422e-06 0.00010022452 8.2782882e-05 -0.00018830373 -389.38647 0 1361800 -389.38647 -389.38647 6.9505428e-09 8.184941e-08 -4.6780929e-08 -1.4216852e-08 -389.38647 0 1361900 -389.38647 -389.38647 9.5439216e-09 1.3797049e-08 5.412125e-09 9.4225904e-09 -389.38647 0 1361951 -389.38647 -389.38647 -1.2944596e-09 8.649899e-10 -2.2191546e-09 -2.5292141e-09 -389.38647 0 Loop time of 0.630397 on 1 procs for 630 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38642278 -389.386470254 -389.386470254 Force two-norm initial, final = 0.112202 4.94549e-12 Force max component initial, final = 0.105572 3.04909e-12 Final line search alpha, max atom move = 1 3.04909e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55296 | 0.55296 | 0.55296 | 0.0 | 87.72 Neigh | 0.006279 | 0.006279 | 0.006279 | 0.0 | 1.00 Comm | 0.016743 | 0.016743 | 0.016743 | 0.0 | 2.66 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05359 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1361951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361951 -389.36381 -389.36381 14.492876 4.0599334 29.767635 9.6510604 -389.36381 0 1362000 -389.36401 -389.36401 -1.335889 -4.4745077 1.9065806 -1.43974 -389.36401 0 1362100 -389.36401 -389.36401 0.69069914 0.062986547 0.94879315 1.0603177 -389.36401 0 1362200 -389.36401 -389.36401 0.0097169757 -0.12566397 0.081308295 0.073506601 -389.36401 0 1362300 -389.36401 -389.36401 -0.0079764754 -0.056435644 -0.090235189 0.12274141 -389.36401 0 1362351 -389.36401 -389.36401 -0.033111442 -0.033856852 -0.021006389 -0.044471085 -389.36401 0 Loop time of 0.383855 on 1 procs for 400 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36381353 -389.364012155 -389.364012155 Force two-norm initial, final = 0.0640891 7.2083e-05 Force max component initial, final = 0.0358825 5.36075e-05 Final line search alpha, max atom move = 1 5.36075e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33819 | 0.33819 | 0.33819 | 0.0 | 88.10 Neigh | 0.003572 | 0.003572 | 0.003572 | 0.0 | 0.93 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 2.64 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.09 Other | | 0.03152 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 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 : 1362351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362351 -389.32335 -389.32335 64.668596 38.735855 42.995471 112.27446 -389.32335 0 1362400 -389.32408 -389.32408 -4.9436673 -2.7685758 -5.4883469 -6.5740791 -389.32408 0 1362500 -389.32409 -389.32409 -0.95929527 -1.3207364 -1.0296749 -0.52747446 -389.32409 0 1362600 -389.3241 -389.3241 -1.6301727 -2.2372558 -1.807154 -0.84610812 -389.3241 0 1362700 -389.3241 -389.3241 -1.9216906 -1.7824457 -1.6852677 -2.2973584 -389.3241 0 1362800 -389.3241 -389.3241 -0.14831092 -0.058825435 -0.30667771 -0.079429606 -389.3241 0 1362900 -389.3241 -389.3241 0.0053375559 0.056969835 0.0054002587 -0.046357426 -389.3241 0 1363000 -389.3241 -389.3241 0.00025975809 0.00047153841 -0.00071597044 0.0010237063 -389.3241 0 1363100 -389.3241 -389.3241 -6.3794097e-07 -1.3465935e-05 -3.3697993e-05 4.5250104e-05 -389.3241 0 1363200 -389.3241 -389.3241 -3.2675818e-07 -1.0204743e-08 -5.1721209e-08 -9.183486e-07 -389.3241 0 1363258 -389.3241 -389.3241 3.3332703e-08 4.1224977e-08 3.3197943e-08 2.557519e-08 -389.3241 0 Loop time of 0.902899 on 1 procs for 907 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323354227 -389.324099248 -389.324099248 Force two-norm initial, final = 0.176036 7.77183e-11 Force max component initial, final = 0.135343 4.97045e-11 Final line search alpha, max atom move = 1 4.97045e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77419 | 0.77419 | 0.77419 | 0.0 | 85.75 Neigh | 0.027147 | 0.027147 | 0.027147 | 0.0 | 3.01 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 2.74 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.10 Other | | 0.07581 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1363258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363258 -389.26911 -389.26911 115.39245 78.601834 53.869597 213.70591 -389.26911 0 1363300 -389.27066 -389.27066 5.17273 -3.250943 -0.29680671 19.06594 -389.27066 0 1363400 -389.27078 -389.27078 -2.6032099 -1.9675215 -3.4997091 -2.342399 -389.27078 0 1363500 -389.27078 -389.27078 0.14407098 0.1263619 0.0035641903 0.30228684 -389.27078 0 1363600 -389.27078 -389.27078 0.61901135 0.88509712 0.43872508 0.53321185 -389.27078 0 1363700 -389.27078 -389.27078 0.089372684 0.064344644 0.068172328 0.13560108 -389.27078 0 1363800 -389.27078 -389.27078 0.00017753598 2.0926459e-05 0.00067076212 -0.00015908065 -389.27078 0 1363900 -389.27078 -389.27078 2.9009443e-06 1.7786742e-06 2.4389196e-06 4.4852392e-06 -389.27078 0 1364000 -389.27078 -389.27078 -3.7080576e-07 -3.2678561e-07 -3.4110425e-07 -4.4452741e-07 -389.27078 0 1364079 -389.27078 -389.27078 -1.3289871e-08 -1.7669934e-08 -1.0868643e-08 -1.1331036e-08 -389.27078 0 Loop time of 0.829559 on 1 procs for 821 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269111589 -389.270777163 -389.270777163 Force two-norm initial, final = 0.307239 2.93783e-11 Force max component initial, final = 0.25765 2.13097e-11 Final line search alpha, max atom move = 1 2.13097e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69838 | 0.69838 | 0.69838 | 0.0 | 84.19 Neigh | 0.040663 | 0.040663 | 0.040663 | 0.0 | 4.90 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 2.92 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.09 Other | | 0.06541 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 86 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 : 1364079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364079 -389.2072 -389.2072 163.37348 122.67544 60.653289 306.7917 -389.2072 0 1364100 -389.20963 -389.20963 -35.089515 -36.696015 -110.34259 41.77006 -389.20963 0 1364200 -389.21005 -389.21005 4.2718939 1.3210239 5.4308131 6.0638447 -389.21005 0 1364300 -389.21006 -389.21006 -1.6323672 -1.2920348 -2.5526472 -1.0524195 -389.21006 0 1364400 -389.21006 -389.21006 -1.2973499 -0.55428717 -2.0616199 -1.2761427 -389.21006 0 1364500 -389.21006 -389.21006 -0.28944548 -0.29924805 -0.38094866 -0.18813974 -389.21006 0 1364600 -389.21006 -389.21006 0.0011082061 0.0055759561 -0.0060976722 0.0038463344 -389.21006 0 1364700 -389.21006 -389.21006 -0.0033416034 -0.0029063016 -0.003772718 -0.0033457904 -389.21006 0 1364768 -389.21006 -389.21006 2.3654882e-06 2.742209e-06 -6.8325998e-08 4.4225816e-06 -389.21006 0 Loop time of 0.718043 on 1 procs for 689 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207199848 -389.210061318 -389.210061318 Force two-norm initial, final = 0.431536 1.20426e-08 Force max component initial, final = 0.369968 5.33296e-09 Final line search alpha, max atom move = 1 5.33296e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59432 | 0.59432 | 0.59432 | 0.0 | 82.77 Neigh | 0.04478 | 0.04478 | 0.04478 | 0.0 | 6.24 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 2.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.09 Other | | 0.05694 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 99 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 : 1364768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364768 -389.14489 -389.14489 206.52117 171.687 62.817367 385.05916 -389.14489 0 1364800 -389.14859 -389.14859 -87.263593 -105.08213 -32.774601 -123.93405 -389.14859 0 1364900 -389.14902 -389.14902 0.47713867 0.81422593 -1.5522636 2.1694537 -389.14902 0 1365000 -389.14903 -389.14903 1.4637711 -0.22676198 2.6873342 1.9307411 -389.14903 0 1365100 -389.14903 -389.14903 1.7002277 0.96708182 1.4559453 2.6776559 -389.14903 0 1365200 -389.14903 -389.14903 0.097926408 -0.036825133 -0.34328427 0.67388863 -389.14903 0 1365300 -389.14903 -389.14903 -0.011828538 0.076890035 0.054867414 -0.16724306 -389.14903 0 1365400 -389.14903 -389.14903 -0.0014468474 -0.00058237196 -0.00015359049 -0.0036045798 -389.14903 0 1365407 -389.14903 -389.14903 0.0029128856 0.00249923 0.0018411073 0.0043983195 -389.14903 0 Loop time of 0.640304 on 1 procs for 639 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144887855 -389.149030174 -389.149030174 Force two-norm initial, final = 0.540608 7.50245e-06 Force max component initial, final = 0.464523 5.30558e-06 Final line search alpha, max atom move = 1 5.30558e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52864 | 0.52864 | 0.52864 | 0.0 | 82.56 Neigh | 0.040585 | 0.040585 | 0.040585 | 0.0 | 6.34 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 2.89 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.09 Other | | 0.05185 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1365407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365407 -389.08934 -389.08934 239.87753 219.02441 59.979817 440.62838 -389.08934 0 1365500 -389.09443 -389.09443 -42.756888 -67.981995 -45.080292 -15.208377 -389.09443 0 1365600 -389.09453 -389.09453 -0.12459521 -0.068033442 -0.35627449 0.050522292 -389.09453 0 1365700 -389.09453 -389.09453 0.031502571 0.021503486 0.018032812 0.054971415 -389.09453 0 1365800 -389.09453 -389.09453 -0.00035508189 -0.0019822085 -0.0012256843 0.0021426471 -389.09453 0 1365900 -389.09453 -389.09453 0.00021101634 0.00014437887 0.00023891048 0.00024975967 -389.09453 0 1366000 -389.09453 -389.09453 1.2595709e-05 9.441444e-06 1.8619769e-05 9.725915e-06 -389.09453 0 1366100 -389.09453 -389.09453 2.3813813e-09 7.2202002e-09 -3.137944e-09 3.0618877e-09 -389.09453 0 1366200 -389.09453 -389.09453 2.4620068e-09 1.066176e-08 -1.6503292e-09 -1.6254103e-09 -389.09453 0 1366238 -389.09453 -389.09453 4.4357893e-09 2.4851572e-09 8.0263634e-09 2.7958472e-09 -389.09453 0 Loop time of 0.828436 on 1 procs for 831 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089342488 -389.094527792 -389.094527792 Force two-norm initial, final = 0.623022 1.14125e-11 Force max component initial, final = 0.53182 9.69489e-12 Final line search alpha, max atom move = 1 9.69489e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69669 | 0.69669 | 0.69669 | 0.0 | 84.10 Neigh | 0.041126 | 0.041126 | 0.041126 | 0.0 | 4.96 Comm | 0.023587 | 0.023587 | 0.023587 | 0.0 | 2.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Other | | 0.06614 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 89 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 : 1366238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366238 -389.04609 -389.04609 257.18944 254.68564 52.440442 464.44225 -389.04609 0 1366300 -389.05141 -389.05141 -30.505714 -38.987428 -48.803341 -3.7263735 -389.05141 0 1366400 -389.05166 -389.05166 5.687909 5.9322461 7.3127246 3.8187563 -389.05166 0 1366500 -389.05166 -389.05166 -0.088907245 -0.098793703 -0.16902836 0.0011003259 -389.05166 0 1366600 -389.05166 -389.05166 -0.014206557 -0.18020892 0.073825611 0.063763636 -389.05166 0 1366700 -389.05166 -389.05166 -0.028611783 -0.0240608 -0.015281792 -0.046492758 -389.05166 0 1366800 -389.05166 -389.05166 -0.010010456 -0.01342785 -0.0098735273 -0.006729992 -389.05166 0 1366900 -389.05166 -389.05166 -0.0011193166 -0.001376827 -0.00081229417 -0.0011688287 -389.05166 0 1367000 -389.05166 -389.05166 -7.9899319e-07 -5.6879644e-07 -5.861339e-07 -1.2420492e-06 -389.05166 0 1367100 -389.05166 -389.05166 -3.7211576e-10 -2.381345e-09 3.6218862e-09 -2.3568884e-09 -389.05166 0 1367173 -389.05166 -389.05166 -9.6518169e-10 -3.450222e-10 1.9777483e-10 -2.7482977e-09 -389.05166 0 Loop time of 0.938269 on 1 procs for 935 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 = -389.046086805 -389.051660113 -389.051660113 Force two-norm initial, final = 0.664417 4.80978e-12 Force max component initial, final = 0.5609 3.31884e-12 Final line search alpha, max atom move = 1 3.31884e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79343 | 0.79343 | 0.79343 | 0.0 | 84.56 Neigh | 0.041636 | 0.041636 | 0.041636 | 0.0 | 4.44 Comm | 0.026859 | 0.026859 | 0.026859 | 0.0 | 2.86 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.09 Other | | 0.07531 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 95 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 : 1367173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367173 -389.01751 -389.01751 253.38556 268.78281 41.559537 449.81433 -389.01751 0 1367200 -389.02191 -389.02191 46.366502 129.66372 84.430633 -74.994846 -389.02191 0 1367300 -389.02252 -389.02252 10.169607 10.424888 10.650194 9.4337383 -389.02252 0 1367400 -389.02252 -389.02252 1.3210542 0.97349329 1.7226915 1.2669777 -389.02252 0 1367500 -389.02253 -389.02253 -0.021372285 -0.23643263 0.064770908 0.10754487 -389.02253 0 1367600 -389.02253 -389.02253 0.081842703 0.11501645 0.035500206 0.095011455 -389.02253 0 1367674 -389.02253 -389.02253 0.0001064583 0.00031335331 7.819483e-05 -7.2173253e-05 -389.02253 0 Loop time of 0.546844 on 1 procs for 501 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.017511049 -389.022525506 -389.022525506 Force two-norm initial, final = 0.652656 1.50003e-06 Force max component initial, final = 0.543599 3.78868e-07 Final line search alpha, max atom move = 1 3.78868e-07 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44963 | 0.44963 | 0.44963 | 0.0 | 82.22 Neigh | 0.037122 | 0.037122 | 0.037122 | 0.0 | 6.79 Comm | 0.015912 | 0.015912 | 0.015912 | 0.0 | 2.91 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.04359 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 80 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 : 1367674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367674 -389.00232 -389.00232 226.57519 254.66824 29.206626 395.8507 -389.00232 0 1367700 -389.00539 -389.00539 6.9155216 -49.277765 48.615093 21.409238 -389.00539 0 1367800 -389.00593 -389.00593 0.89257636 -3.8710065 1.4345701 5.1141655 -389.00593 0 1367900 -389.00596 -389.00596 -0.76406464 -0.14049165 -1.1781654 -0.97353687 -389.00596 0 1368000 -389.00597 -389.00597 -0.40380373 0.28781472 -0.80336115 -0.69586477 -389.00597 0 1368100 -389.00597 -389.00597 0.030147296 0.0022825529 0.025952179 0.062207157 -389.00597 0 1368200 -389.00597 -389.00597 0.18004703 0.24266971 0.0282752 0.26919616 -389.00597 0 1368296 -389.00597 -389.00597 0.022070681 0.028252942 0.020018294 0.017940805 -389.00597 0 Loop time of 0.663892 on 1 procs for 622 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002318256 -389.005966135 -389.005966135 Force two-norm initial, final = 0.583113 6.22201e-05 Force max component initial, final = 0.478705 3.41798e-05 Final line search alpha, max atom move = 1 3.41798e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54113 | 0.54113 | 0.54113 | 0.0 | 81.51 Neigh | 0.050022 | 0.050022 | 0.050022 | 0.0 | 7.53 Comm | 0.019712 | 0.019712 | 0.019712 | 0.0 | 2.97 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05229 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 106 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 : 1368296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368296 -388.99664 -388.99664 179.12307 211.56744 16.894581 308.90719 -388.99664 0 1368300 -388.99685 -388.99685 -53.494781 -62.088388 -277.18395 178.78799 -388.99685 0 1368400 -388.99861 -388.99861 1.9140416 4.8567182 -1.7439569 2.6293636 -388.99861 0 1368500 -388.99867 -388.99867 2.2005207 3.1066939 1.6280369 1.8668312 -388.99867 0 1368600 -388.99867 -388.99867 1.1264933 0.28375411 1.8679228 1.227803 -388.99867 0 1368700 -388.99867 -388.99867 0.0055369345 -0.060489562 0.097398225 -0.02029786 -388.99867 0 1368800 -388.99867 -388.99867 0.0028704376 0.0029093478 0.0031366874 0.0025652776 -388.99867 0 1368900 -388.99867 -388.99867 -8.256221e-08 -2.7064389e-05 2.2244011e-05 4.5726913e-06 -388.99867 0 1369000 -388.99867 -388.99867 -9.0824561e-09 -3.3250056e-08 1.7639353e-08 -1.1636665e-08 -388.99867 0 1369100 -388.99867 -388.99867 -2.0175687e-09 -1.7621513e-09 -2.2862349e-09 -2.0043199e-09 -388.99867 0 1369105 -388.99867 -388.99867 1.7866682e-09 6.3472185e-09 -2.5698182e-09 1.5826043e-09 -388.99867 0 Loop time of 0.819484 on 1 procs for 809 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996635349 -388.998669181 -388.998669181 Force two-norm initial, final = 0.461821 1.23549e-11 Force max component initial, final = 0.373784 7.68237e-12 Final line search alpha, max atom move = 1 7.68237e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68532 | 0.68532 | 0.68532 | 0.0 | 83.63 Neigh | 0.042634 | 0.042634 | 0.042634 | 0.0 | 5.20 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 2.95 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Other | | 0.06641 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 84 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 : 1369105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369105 -388.99621 -388.99621 119.41326 147.27068 5.9330721 205.03602 -388.99621 0 1369200 -388.99697 -388.99697 4.7494847 4.1739897 2.4663527 7.6081119 -388.99697 0 1369300 -388.99699 -388.99699 -0.39728685 -0.31223777 -0.64248757 -0.2371352 -388.99699 0 1369400 -388.99699 -388.99699 -0.37242776 -0.62215489 -0.38038625 -0.11474213 -388.99699 0 1369500 -388.99699 -388.99699 -0.057275408 -0.016436654 0.20793557 -0.36332514 -388.99699 0 1369600 -388.99699 -388.99699 0.13611176 0.087351428 0.13659827 0.18438558 -388.99699 0 1369700 -388.99699 -388.99699 -0.027135786 -0.04576933 -0.063846016 0.028207989 -388.99699 0 1369800 -388.99699 -388.99699 -0.0052491841 0.042950316 -0.016388702 -0.042309167 -388.99699 0 1369900 -388.99699 -388.99699 -0.00091768235 -0.0020246209 -0.00084045813 0.00011203203 -388.99699 0 1369967 -388.99699 -388.99699 6.5578078e-06 2.1679487e-05 4.3501847e-05 -4.5507911e-05 -388.99699 0 Loop time of 0.8798 on 1 procs for 862 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996214696 -388.996988216 -388.996988216 Force two-norm initial, final = 0.309911 9.3559e-08 Force max component initial, final = 0.248208 5.50893e-08 Final line search alpha, max atom move = 1 5.50893e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75326 | 0.75326 | 0.75326 | 0.0 | 85.62 Neigh | 0.026604 | 0.026604 | 0.026604 | 0.0 | 3.02 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 2.75 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.10 Other | | 0.07472 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1369967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369967 -388.9982 -388.9982 53.63614 69.850841 -3.8003278 94.857908 -388.9982 0 1370000 -388.99828 -388.99828 -2.4460568 -1.020791 -1.0787668 -5.2386126 -388.99828 0 1370100 -388.9983 -388.9983 0.33030638 0.2399213 0.23924559 0.51175223 -388.9983 0 1370200 -388.9983 -388.9983 0.0047493049 0.002279673 0.0096406156 0.0023276262 -388.9983 0 1370300 -388.9983 -388.9983 0.00041035666 0.00041880923 0.00053659618 0.00027566456 -388.9983 0 1370337 -388.9983 -388.9983 -1.3025847e-05 -1.4926977e-05 -1.1438313e-05 -1.271225e-05 -388.9983 0 Loop time of 0.366903 on 1 procs for 370 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998198142 -388.998304048 -388.998304048 Force two-norm initial, final = 0.143565 2.86406e-08 Force max component initial, final = 0.114863 1.8076e-08 Final line search alpha, max atom move = 1 1.8076e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3064 | 0.3064 | 0.3064 | 0.0 | 83.51 Neigh | 0.018839 | 0.018839 | 0.018839 | 0.0 | 5.13 Comm | 0.011058 | 0.011058 | 0.011058 | 0.0 | 3.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.09 Other | | 0.03021 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 42 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 : 1370337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370337 -389.00144 -389.00144 -14.607288 -13.781877 -12.568675 -17.471313 -389.00144 0 1370400 -389.0015 -389.0015 -0.16283787 -0.97135526 0.40772932 0.07511233 -389.0015 0 1370500 -389.0015 -389.0015 0.0044472036 -0.020778687 0.013593018 0.02052728 -389.0015 0 1370600 -389.0015 -389.0015 0.00085438114 0.0025845141 0.00017733635 -0.00019870698 -389.0015 0 1370700 -389.0015 -389.0015 1.7994701e-05 1.8296029e-05 1.7964336e-05 1.7723738e-05 -389.0015 0 1370800 -389.0015 -389.0015 2.4367023e-08 -2.1044667e-09 2.3204735e-08 5.2000802e-08 -389.0015 0 1370900 -389.0015 -389.0015 4.0265514e-10 -1.5725129e-09 3.6187109e-09 -8.3823256e-10 -389.0015 0 1370917 -389.0015 -389.0015 5.305928e-10 1.9807294e-09 -4.2451917e-10 3.5568136e-11 -389.0015 0 Loop time of 0.558875 on 1 procs for 580 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001438373 -389.001503682 -389.001503682 Force two-norm initial, final = 0.0377677 3.16667e-12 Force max component initial, final = 0.0211583 2.39862e-12 Final line search alpha, max atom move = 1 2.39862e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49132 | 0.49132 | 0.49132 | 0.0 | 87.91 Neigh | 0.00425 | 0.00425 | 0.00425 | 0.0 | 0.76 Comm | 0.015247 | 0.015247 | 0.015247 | 0.0 | 2.73 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.09 Other | | 0.04742 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1370917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370917 -389.00644 -389.00644 -81.273879 -95.558762 -20.178474 -128.0844 -389.00644 0 1371000 -389.00706 -389.00706 1.3649929 0.49060039 1.7687776 1.8356008 -389.00706 0 1371100 -389.00706 -389.00706 0.43867705 0.45999507 0.30776086 0.54827522 -389.00706 0 1371200 -389.00706 -389.00706 0.01101895 0.035558804 0.06884419 -0.071346145 -389.00706 0 1371300 -389.00706 -389.00706 0.048524251 0.055067842 0.049348694 0.041156218 -389.00706 0 1371400 -389.00706 -389.00706 3.0632865e-05 0.00013442122 0.0001910716 -0.00023359422 -389.00706 0 1371500 -389.00706 -389.00706 5.3363369e-08 3.1179287e-06 1.4175562e-05 -1.71334e-05 -389.00706 0 1371600 -389.00706 -389.00706 4.5563639e-09 2.2123982e-07 -1.2289938e-07 -8.4671354e-08 -389.00706 0 1371691 -389.00706 -389.00706 7.9035801e-10 3.7575244e-10 -1.8597302e-09 3.8550517e-09 -389.00706 0 Loop time of 0.763756 on 1 procs for 774 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006443392 -389.007062678 -389.007062678 Force two-norm initial, final = 0.202781 9.90335e-12 Force max component initial, final = 0.155106 4.66827e-12 Final line search alpha, max atom move = 1 4.66827e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66587 | 0.66587 | 0.66587 | 0.0 | 87.18 Neigh | 0.011109 | 0.011109 | 0.011109 | 0.0 | 1.45 Comm | 0.021224 | 0.021224 | 0.021224 | 0.0 | 2.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.10 Other | | 0.06468 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1371691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371691 -389.01528 -389.01528 -142.30913 -167.43653 -27.250887 -232.23996 -389.01528 0 1371700 -389.01637 -389.01637 -296.7585 -317.74569 -340.57769 -231.95212 -389.01637 0 1371800 -389.01695 -389.01695 -6.1787521 -4.1940898 -7.980469 -6.3616976 -389.01695 0 1371900 -389.01696 -389.01696 0.86300638 1.3656977 0.27863888 0.94468251 -389.01696 0 1372000 -389.01696 -389.01696 0.91102342 0.90435284 0.62479624 1.2039212 -389.01696 0 1372100 -389.01697 -389.01697 -0.11139362 -0.20507983 -0.45263757 0.32353653 -389.01697 0 1372200 -389.01697 -389.01697 0.0014492976 -0.00121066 -0.0018567184 0.0074152713 -389.01697 0 1372300 -389.01697 -389.01697 -0.00010382134 0.0010332729 -0.00066328387 -0.00068145305 -389.01697 0 1372372 -389.01697 -389.01697 1.2221723e-07 5.0260971e-05 2.2026974e-05 -7.1921293e-05 -389.01697 0 Loop time of 0.64927 on 1 procs for 681 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 = -389.015281161 -389.016965098 -389.016965098 Force two-norm initial, final = 0.359167 2.60536e-07 Force max component initial, final = 0.281176 8.70744e-08 Final line search alpha, max atom move = 1 8.70744e-08 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55963 | 0.55963 | 0.55963 | 0.0 | 86.19 Neigh | 0.017113 | 0.017113 | 0.017113 | 0.0 | 2.64 Comm | 0.018257 | 0.018257 | 0.018257 | 0.0 | 2.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.09 Other | | 0.05354 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1372372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372372 -389.03115 -389.03115 -195.76098 -224.50538 -35.0322 -327.74537 -389.03115 0 1372400 -389.03378 -389.03378 86.152714 59.861752 31.496976 167.09941 -389.03378 0 1372500 -389.03424 -389.03424 -1.8101097 -4.5966336 -2.1956985 1.3620029 -389.03424 0 1372600 -389.03425 -389.03425 0.26890102 0.2800195 0.22583405 0.30084952 -389.03425 0 1372700 -389.03425 -389.03425 0.20180379 0.33968249 0.26565099 7.789368e-05 -389.03425 0 1372800 -389.03425 -389.03425 -0.010107444 -0.010914366 -0.010812317 -0.008595649 -389.03425 0 1372900 -389.03425 -389.03425 5.3708579e-06 3.7737591e-06 3.7146331e-06 8.6241816e-06 -389.03425 0 1373000 -389.03425 -389.03425 6.4751739e-08 2.7166793e-07 3.021681e-07 -3.7958081e-07 -389.03425 0 1373100 -389.03425 -389.03425 -6.3868031e-08 -3.8744598e-08 -9.113154e-08 -6.1727956e-08 -389.03425 0 1373200 -389.03425 -389.03425 5.5215137e-09 5.5568706e-09 6.6517659e-09 4.3559045e-09 -389.03425 0 1373245 -389.03425 -389.03425 2.2447729e-09 1.4353747e-09 9.1863839e-10 4.3803058e-09 -389.03425 0 Loop time of 0.883849 on 1 procs for 873 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031149467 -389.034249007 -389.034249007 Force two-norm initial, final = 0.497005 5.77215e-12 Force max component initial, final = 0.396662 5.30129e-12 Final line search alpha, max atom move = 1 5.30129e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73853 | 0.73853 | 0.73853 | 0.0 | 83.56 Neigh | 0.045977 | 0.045977 | 0.045977 | 0.0 | 5.20 Comm | 0.026485 | 0.026485 | 0.026485 | 0.0 | 3.00 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.07186 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 100 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 : 1373245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373245 -389.05753 -389.05753 -238.63074 -261.51194 -44.12429 -410.25599 -389.05753 0 1373300 -389.06184 -389.06184 26.952353 13.644186 34.047317 33.165554 -389.06184 0 1373400 -389.06198 -389.06198 5.393933 11.039079 -0.94920207 6.0919216 -389.06198 0 1373500 -389.06201 -389.06201 4.9972689 11.175126 2.5690525 1.2476284 -389.06201 0 1373600 -389.06204 -389.06204 2.4910217 9.8828518 0.71023714 -3.120024 -389.06204 0 1373700 -389.06208 -389.06208 -0.37782185 -0.316764 -0.721764 -0.094937529 -389.06208 0 1373800 -389.06208 -389.06208 -2.0662692 -2.7717967 -3.5616837 0.13467285 -389.06208 0 1373900 -389.06208 -389.06208 -0.81689655 -1.4623691 -0.61753365 -0.37078691 -389.06208 0 1374000 -389.06208 -389.06208 -0.20994564 -0.20800968 -0.24909603 -0.1727312 -389.06208 0 1374100 -389.06208 -389.06208 -0.00056513042 -0.001536417 7.7240003e-05 -0.00023621426 -389.06208 0 1374200 -389.06208 -389.06208 -3.7546755e-05 -4.2737317e-05 -3.6048189e-05 -3.3854758e-05 -389.06208 0 1374300 -389.06208 -389.06208 -2.4415436e-08 -1.397785e-06 3.8291474e-06 -2.5046087e-06 -389.06208 0 1374383 -389.06208 -389.06208 -1.9083148e-08 -9.7361687e-09 -2.1491302e-08 -2.6021973e-08 -389.06208 0 Loop time of 1.18328 on 1 procs for 1138 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.057529743 -389.062081251 -389.062081251 Force two-norm initial, final = 0.608442 4.32026e-11 Force max component initial, final = 0.496277 3.14781e-11 Final line search alpha, max atom move = 1 3.14781e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96877 | 0.96877 | 0.96877 | 0.0 | 81.87 Neigh | 0.081348 | 0.081348 | 0.081348 | 0.0 | 6.87 Comm | 0.035281 | 0.035281 | 0.035281 | 0.0 | 2.98 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.09 Other | | 0.09661 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374383 -389.09684 -389.09684 -266.78268 -273.73928 -53.973281 -472.63549 -389.09684 0 1374400 -389.10116 -389.10116 -12.06716 -10.824818 -22.485577 -2.8910853 -389.10116 0 1374500 -389.10235 -389.10235 4.8448134 -2.7784742 -0.33908947 17.652004 -389.10235 0 1374600 -389.10242 -389.10242 -1.085837 -0.35592358 -1.7976248 -1.1039627 -389.10242 0 1374700 -389.10242 -389.10242 0.1027885 0.17772244 0.0062309255 0.12441215 -389.10242 0 1374800 -389.10242 -389.10242 -0.63739165 -0.70966388 -0.55635774 -0.64615334 -389.10242 0 1374900 -389.10242 -389.10242 -0.0099258234 -0.020041092 -0.0064794816 -0.003256897 -389.10242 0 1375000 -389.10242 -389.10242 -0.0040751252 -0.0047731748 -0.0042918963 -0.0031603044 -389.10242 0 1375100 -389.10242 -389.10242 -0.00020626107 -0.0004079551 2.8928103e-05 -0.0002397562 -389.10242 0 1375200 -389.10242 -389.10242 1.1541673e-07 8.7741585e-08 1.1291486e-07 1.4559374e-07 -389.10242 0 1375300 -389.10242 -389.10242 5.9613995e-09 2.177041e-09 8.5761184e-09 7.131039e-09 -389.10242 0 1375382 -389.10242 -389.10242 -5.5340992e-09 -2.4354248e-09 -1.4125144e-08 -4.1728597e-11 -389.10242 0 Loop time of 1.03882 on 1 procs for 999 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096837871 -389.102419496 -389.102419496 Force two-norm initial, final = 0.683519 1.77527e-11 Force max component initial, final = 0.571397 1.70624e-11 Final line search alpha, max atom move = 1 1.70624e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8724 | 0.8724 | 0.8724 | 0.0 | 83.98 Neigh | 0.047026 | 0.047026 | 0.047026 | 0.0 | 4.53 Comm | 0.031269 | 0.031269 | 0.031269 | 0.0 | 3.01 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.16 Other | | 0.08625 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 107 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 : 1375382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375382 -389.14887 -389.14887 -275.18963 -259.3134 -61.507145 -504.74834 -389.14887 0 1375400 -389.15349 -389.15349 -11.119458 -84.745985 -2.5557539 53.943365 -389.15349 0 1375500 -389.15461 -389.15461 -4.33915 -10.536977 -3.7858163 1.3053432 -389.15461 0 1375600 -389.15465 -389.15465 -0.066889738 0.016174803 -0.05371119 -0.16313282 -389.15465 0 1375700 -389.15465 -389.15465 -1.116763 -1.5012253 -0.65414 -1.1949238 -389.15465 0 1375800 -389.15465 -389.15465 -0.0045584143 -0.0050769818 -0.012828686 0.0042304246 -389.15465 0 1375900 -389.15465 -389.15465 -0.00020351482 -0.00019326812 -0.00021478335 -0.000202493 -389.15465 0 1375924 -389.15465 -389.15465 -0.00054682462 -0.00052375171 -0.00077077722 -0.00034594493 -389.15465 0 Loop time of 0.560287 on 1 procs for 542 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148874405 -389.15465429 -389.15465429 Force two-norm initial, final = 0.710909 1.21231e-06 Force max component initial, final = 0.609826 9.30489e-07 Final line search alpha, max atom move = 1 9.30489e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44668 | 0.44668 | 0.44668 | 0.0 | 79.72 Neigh | 0.053208 | 0.053208 | 0.053208 | 0.0 | 9.50 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 3.07 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.09 Other | | 0.04257 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 119 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375924 -389.20997 -389.20997 -263.70984 -223.63174 -64.580976 -502.9168 -389.20997 0 1376000 -389.21494 -389.21494 -57.45629 -115.64006 -3.9482294 -52.780582 -389.21494 0 1376100 -389.2151 -389.2151 2.6555693 3.0832132 5.2513209 -0.36782615 -389.2151 0 1376200 -389.2151 -389.2151 -0.41818121 -0.46990055 -0.25990629 -0.52473679 -389.2151 0 1376300 -389.2151 -389.2151 -0.079791204 -0.059917757 -0.12117088 -0.058284977 -389.2151 0 1376400 -389.2151 -389.2151 -0.00012477466 -0.00013883447 -7.5754185e-05 -0.00015973532 -389.2151 0 1376500 -389.2151 -389.2151 1.7850977e-07 -2.7205914e-06 4.4463377e-06 -1.190217e-06 -389.2151 0 1376588 -389.2151 -389.2151 2.3418462e-08 1.78335e-08 2.5609679e-08 2.6812207e-08 -389.2151 0 Loop time of 0.679673 on 1 procs for 664 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.209966661 -389.215102533 -389.215102533 Force two-norm initial, final = 0.69007 5.46388e-11 Force max component initial, final = 0.607229 3.23766e-11 Final line search alpha, max atom move = 1 3.23766e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57157 | 0.57157 | 0.57157 | 0.0 | 84.09 Neigh | 0.031637 | 0.031637 | 0.031637 | 0.0 | 4.65 Comm | 0.019711 | 0.019711 | 0.019711 | 0.0 | 2.90 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.056 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 73 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 : 1376588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376588 -389.27375 -389.27375 -236.75595 -177.64516 -62.417433 -470.20526 -389.27375 0 1376600 -389.27657 -389.27657 -23.915287 -13.516275 -10.22516 -48.004426 -389.27657 0 1376700 -389.27771 -389.27771 -6.7625866 -9.9793002 -10.307842 -0.00061748204 -389.27771 0 1376800 -389.27772 -389.27772 -0.83963414 -1.2849977 0.1500605 -1.3839652 -389.27772 0 1376900 -389.27772 -389.27772 -0.39192995 -0.18609039 -0.58073365 -0.40896581 -389.27772 0 1377000 -389.27772 -389.27772 -0.011454858 0.0023246934 0.036755234 -0.073444501 -389.27772 0 1377057 -389.27772 -389.27772 -0.055541544 -0.063426165 -0.045921377 -0.057277092 -389.27772 0 Loop time of 0.494678 on 1 procs for 469 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27374738 -389.277720953 -389.277720953 Force two-norm initial, final = 0.629995 0.000121886 Force max component initial, final = 0.56741 7.64999e-05 Final line search alpha, max atom move = 1 7.64999e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40021 | 0.40021 | 0.40021 | 0.0 | 80.90 Neigh | 0.039246 | 0.039246 | 0.039246 | 0.0 | 7.93 Comm | 0.015143 | 0.015143 | 0.015143 | 0.0 | 3.06 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.09 Other | | 0.03954 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 86 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 : 1377057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377057 -389.33281 -389.33281 -199.21398 -130.25969 -54.805808 -412.57646 -389.33281 0 1377100 -389.335 -389.335 10.536929 5.558964 -0.42691847 26.478743 -389.335 0 1377200 -389.33547 -389.33547 -2.5749255 -2.0733319 -3.2784662 -2.3729784 -389.33547 0 1377300 -389.33548 -389.33548 -0.026878599 -0.13496343 0.34032842 -0.28600078 -389.33548 0 1377400 -389.33548 -389.33548 -0.02888149 -0.035121805 -0.060795185 0.0092725199 -389.33548 0 1377500 -389.33548 -389.33548 0.0075629325 -0.029834782 0.019299178 0.033224401 -389.33548 0 1377600 -389.33548 -389.33548 1.7273613e-07 4.5794782e-05 8.9010285e-06 -5.4177602e-05 -389.33548 0 1377700 -389.33548 -389.33548 3.027875e-09 -8.5822001e-09 4.8753814e-09 1.2790444e-08 -389.33548 0 1377787 -389.33548 -389.33548 7.6020723e-09 3.6039936e-08 -1.2071259e-08 -1.1624603e-09 -389.33548 0 Loop time of 0.764721 on 1 procs for 730 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332807451 -389.335478778 -389.335478778 Force two-norm initial, final = 0.541024 4.62492e-11 Force max component initial, final = 0.497631 4.34504e-11 Final line search alpha, max atom move = 1 4.34504e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62293 | 0.62293 | 0.62293 | 0.0 | 81.46 Neigh | 0.055427 | 0.055427 | 0.055427 | 0.0 | 7.25 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 3.02 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.06238 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 119 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377787 -389.38029 -389.38029 -155.89014 -88.334014 -42.363104 -336.97331 -389.38029 0 1377800 -389.38139 -389.38139 -76.029887 -81.72323 -80.767139 -65.599291 -389.38139 0 1377900 -389.3818 -389.3818 -0.69715218 2.3870884 -0.84874617 -3.6297988 -389.3818 0 1378000 -389.3818 -389.3818 -0.59024196 -0.12719826 -1.6357372 -0.0077903941 -389.3818 0 1378100 -389.3818 -389.3818 -0.11668327 -0.12680105 -0.013592279 -0.20965649 -389.3818 0 1378200 -389.3818 -389.3818 -0.0018480355 0.022277632 -0.017875109 -0.0099466298 -389.3818 0 1378300 -389.3818 -389.3818 -0.0028347639 -0.0028641 -0.0031881717 -0.00245202 -389.3818 0 1378400 -389.3818 -389.3818 0.00061497938 0.00079372945 0.00063974449 0.00041146421 -389.3818 0 1378500 -389.3818 -389.3818 2.8365593e-05 2.461776e-05 3.2109853e-05 2.8369166e-05 -389.3818 0 1378521 -389.3818 -389.3818 -9.9562712e-07 2.9962808e-05 -1.3573996e-05 -1.9375693e-05 -389.3818 0 Loop time of 0.713881 on 1 procs for 734 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380290659 -389.381802701 -389.381802701 Force two-norm initial, final = 0.433304 4.61145e-08 Force max component initial, final = 0.406289 3.61131e-08 Final line search alpha, max atom move = 1 3.61131e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61308 | 0.61308 | 0.61308 | 0.0 | 85.88 Neigh | 0.019349 | 0.019349 | 0.019349 | 0.0 | 2.71 Comm | 0.020199 | 0.020199 | 0.020199 | 0.0 | 2.83 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.09 Other | | 0.0604 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1378521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378521 -389.41099 -389.41099 -111.51235 -57.76967 -27.084273 -249.6831 -389.41099 0 1378600 -389.41164 -389.41164 -1.729027 -0.77822842 -0.21286788 -4.1959846 -389.41164 0 1378700 -389.41165 -389.41165 -0.66998688 0.23093465 -1.2466116 -0.99428365 -389.41165 0 1378800 -389.41165 -389.41165 -0.080801005 -0.19225252 -0.069925085 0.019774593 -389.41165 0 1378900 -389.41165 -389.41165 -0.12923355 -0.096435591 -0.14264322 -0.14862185 -389.41165 0 1379000 -389.41165 -389.41165 3.5383803e-05 2.2975343e-05 0.00122555 -0.001142374 -389.41165 0 1379100 -389.41165 -389.41165 3.6888889e-06 4.7873308e-05 -2.77947e-05 -9.011941e-06 -389.41165 0 1379200 -389.41165 -389.41165 1.7868661e-06 1.4952097e-06 2.0147591e-06 1.8506295e-06 -389.41165 0 1379290 -389.41165 -389.41165 -8.2307441e-09 -8.709725e-09 -7.6447872e-09 -8.3377201e-09 -389.41165 0 Loop time of 0.788505 on 1 procs for 769 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410991144 -389.411647678 -389.411647678 Force two-norm initial, final = 0.315767 2.25114e-11 Force max component initial, final = 0.300958 1.04957e-11 Final line search alpha, max atom move = 1 1.04957e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66912 | 0.66912 | 0.66912 | 0.0 | 84.86 Neigh | 0.028399 | 0.028399 | 0.028399 | 0.0 | 3.60 Comm | 0.023492 | 0.023492 | 0.023492 | 0.0 | 2.98 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.09 Other | | 0.06661 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1379290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379290 -389.42183 -389.42183 -65.347714 -33.960446 -11.061033 -151.02166 -389.42183 0 1379300 -389.42192 -389.42192 6.8065154 35.479766 35.604674 -50.664893 -389.42192 0 1379400 -389.42199 -389.42199 -0.097045067 0.63304387 -0.4725657 -0.45161337 -389.42199 0 1379500 -389.42199 -389.42199 0.061301877 0.11012027 -0.090163966 0.16394933 -389.42199 0 1379600 -389.42199 -389.42199 -0.00024144626 0.0026565852 -0.0059925024 0.0026115785 -389.42199 0 1379690 -389.42199 -389.42199 2.2193289e-06 -0.00015032364 0.00017059557 -1.3613936e-05 -389.42199 0 Loop time of 0.395188 on 1 procs for 400 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42182934 -389.421987031 -389.421987031 Force two-norm initial, final = 0.188167 2.77877e-07 Force max component initial, final = 0.182001 2.0556e-07 Final line search alpha, max atom move = 1 2.0556e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33512 | 0.33512 | 0.33512 | 0.0 | 84.80 Neigh | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.84 Comm | 0.011275 | 0.011275 | 0.011275 | 0.0 | 2.85 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.11 Other | | 0.03312 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1379690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379690 -389.4119 -389.4119 -16.790172 -8.5676598 4.1620347 -45.964891 -389.4119 0 1379700 -389.41195 -389.41195 -0.88875629 -3.0700155 9.9251502 -9.5214036 -389.41195 0 1379800 -389.41195 -389.41195 0.37750409 0.39470316 0.52917089 0.20863821 -389.41195 0 1379900 -389.41195 -389.41195 0.3669871 0.2733296 0.58697298 0.24065872 -389.41195 0 1380000 -389.41195 -389.41195 0.21681366 0.34561026 0.13836845 0.16646228 -389.41195 0 1380100 -389.41195 -389.41195 0.023983751 0.024246323 0.02400537 0.02369956 -389.41195 0 1380200 -389.41195 -389.41195 1.4933692e-06 1.9492741e-05 2.2664958e-05 -3.7677591e-05 -389.41195 0 1380300 -389.41195 -389.41195 -1.9475509e-08 -1.2626844e-06 7.8636969e-08 1.1256209e-06 -389.41195 0 1380400 -389.41195 -389.41195 7.1690925e-09 1.1662291e-08 -2.0638728e-07 2.1623227e-07 -389.41195 0 1380432 -389.41195 -389.41195 1.2060355e-08 1.6854212e-08 3.5654326e-08 -1.6327472e-08 -389.41195 0 Loop time of 0.727933 on 1 procs for 742 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411903509 -389.411948919 -389.411948919 Force two-norm initial, final = 0.0621937 5.635e-11 Force max component initial, final = 0.0553879 4.29615e-11 Final line search alpha, max atom move = 1 4.29615e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63906 | 0.63906 | 0.63906 | 0.0 | 87.79 Neigh | 0.0042424 | 0.0042424 | 0.0042424 | 0.0 | 0.58 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 2.71 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.10 Other | | 0.06408 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1380432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380432 -389.3827 -389.3827 31.68401 19.621923 17.018858 58.41125 -389.3827 0 1380500 -389.383 -389.383 1.428541 3.9816864 6.3887238 -6.0847871 -389.383 0 1380600 -389.38301 -389.38301 0.14618714 -0.24001312 0.36336272 0.31521182 -389.38301 0 1380700 -389.38301 -389.38301 0.21122884 -0.053585254 0.3813432 0.30592857 -389.38301 0 1380800 -389.38301 -389.38301 0.091913578 0.11360362 0.047109897 0.11502721 -389.38301 0 1380900 -389.38301 -389.38301 -0.00092522827 -0.0016952562 0.00016755704 -0.0012479856 -389.38301 0 1381000 -389.38301 -389.38301 1.0989838e-05 4.7889092e-05 -5.8053623e-05 4.3134044e-05 -389.38301 0 1381100 -389.38301 -389.38301 -9.7363628e-08 -1.8134009e-07 7.6226704e-07 -8.7301784e-07 -389.38301 0 1381200 -389.38301 -389.38301 -8.734025e-09 -1.3352154e-08 -1.1955169e-08 -8.947517e-10 -389.38301 0 1381294 -389.38301 -389.38301 -2.3903631e-09 -2.4572886e-09 -2.6924444e-09 -2.0213562e-09 -389.38301 0 Loop time of 0.848763 on 1 procs for 862 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382703358 -389.383005474 -389.383005474 Force two-norm initial, final = 0.0976338 6.53223e-12 Force max component initial, final = 0.0703845 3.24454e-12 Final line search alpha, max atom move = 1 3.24454e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72733 | 0.72733 | 0.72733 | 0.0 | 85.69 Neigh | 0.024327 | 0.024327 | 0.024327 | 0.0 | 2.87 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 2.85 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.10 Other | | 0.07188 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1381294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381294 -389.33797 -389.33797 78.961068 52.647223 26.866373 157.36961 -389.33797 0 1381300 -389.33857 -389.33857 5.4457417 0.9797633 -8.3517017 23.709163 -389.33857 0 1381400 -389.33883 -389.33883 1.008049 1.2082984 1.5372078 0.27864086 -389.33883 0 1381500 -389.33883 -389.33883 0.24523227 0.13131682 0.37081506 0.23356494 -389.33883 0 1381600 -389.33883 -389.33883 0.033993599 0.029086893 0.049905237 0.022988667 -389.33883 0 1381700 -389.33883 -389.33883 -0.036278645 -0.048960781 -0.03796271 -0.021912444 -389.33883 0 1381763 -389.33883 -389.33883 7.1604548e-05 0.00027843697 3.98666e-06 -6.7609981e-05 -389.33883 0 Loop time of 0.463144 on 1 procs for 469 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337968884 -389.33883254 -389.33883254 Force two-norm initial, final = 0.222139 1.13365e-06 Force max component initial, final = 0.18964 3.35596e-07 Final line search alpha, max atom move = 1 3.35596e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38982 | 0.38982 | 0.38982 | 0.0 | 84.17 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 4.38 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 2.97 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.10 Other | | 0.03871 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1381763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381763 -389.2831 -389.2831 125.57064 93.795486 33.949006 248.96742 -389.2831 0 1381800 -389.28462 -389.28462 5.3369407 3.1166993 7.2083873 5.6857356 -389.28462 0 1381900 -389.28473 -389.28473 2.9737908 5.4082187 0.34116403 3.1719896 -389.28473 0 1382000 -389.28474 -389.28474 1.342092 0.22476372 2.6231738 1.1783386 -389.28474 0 1382100 -389.28474 -389.28474 0.8530645 1.4388092 0.37082444 0.7495599 -389.28474 0 1382200 -389.28474 -389.28474 -0.0034874626 -0.0041889403 -0.01079099 0.0045175427 -389.28474 0 1382300 -389.28474 -389.28474 -0.0025452491 0.0023002442 -0.0017261293 -0.0082098623 -389.28474 0 1382400 -389.28474 -389.28474 -1.7802049e-06 -1.773491e-06 -2.1385091e-06 -1.4286146e-06 -389.28474 0 1382500 -389.28474 -389.28474 2.2912858e-07 -1.1732021e-07 1.4839669e-07 6.5630927e-07 -389.28474 0 1382600 -389.28474 -389.28474 -1.9868794e-10 -1.2002073e-09 1.0207999e-09 -4.1665644e-10 -389.28474 0 1382637 -389.28474 -389.28474 9.1950178e-10 -1.3918981e-10 2.1983511e-09 6.9934406e-10 -389.28474 0 Loop time of 0.883488 on 1 procs for 874 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 = -389.283095853 -389.284740113 -389.284740113 Force two-norm initial, final = 0.343613 3.5432e-12 Force max component initial, final = 0.300069 2.65044e-12 Final line search alpha, max atom move = 1 2.65044e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75135 | 0.75135 | 0.75135 | 0.0 | 85.04 Neigh | 0.03243 | 0.03243 | 0.03243 | 0.0 | 3.67 Comm | 0.025028 | 0.025028 | 0.025028 | 0.0 | 2.83 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.09 Other | | 0.07366 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 67 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 : 1382637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382637 -389.22445 -389.22445 167.11172 137.41464 37.397 326.52353 -389.22445 0 1382700 -389.22688 -389.22688 5.1890442 5.0985391 5.3691982 5.0993952 -389.22688 0 1382800 -389.22695 -389.22695 -0.25688688 -3.0434895 2.781595 -0.50876612 -389.22695 0 1382900 -389.22695 -389.22695 -0.25976285 -0.13202236 -0.21054275 -0.43672344 -389.22695 0 1383000 -389.22695 -389.22695 -0.0014508909 -0.0017093954 -0.0021956528 -0.0004476244 -389.22695 0 1383100 -389.22695 -389.22695 -7.2587913e-07 -2.5925675e-07 5.5817112e-06 -7.5000919e-06 -389.22695 0 1383200 -389.22695 -389.22695 8.3603298e-09 2.5837304e-08 -2.5218572e-08 2.4462257e-08 -389.22695 0 1383207 -389.22695 -389.22695 8.9511364e-08 8.7623511e-08 8.780672e-08 9.3103859e-08 -389.22695 0 Loop time of 0.580054 on 1 procs for 570 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224451241 -389.226950311 -389.226950311 Force two-norm initial, final = 0.449845 1.87487e-10 Force max component initial, final = 0.393643 1.12231e-10 Final line search alpha, max atom move = 1 1.12231e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49583 | 0.49583 | 0.49583 | 0.0 | 85.48 Neigh | 0.018354 | 0.018354 | 0.018354 | 0.0 | 3.16 Comm | 0.016166 | 0.016166 | 0.016166 | 0.0 | 2.79 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04905 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1383207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383207 -389.27398 -389.27398 -187.19584 -71.207895 -123.39851 -366.98113 -389.27398 0 1383300 -389.2762 -389.2762 1.8628409 -0.81990675 4.3903737 2.0180558 -389.2762 0 1383400 -389.27624 -389.27624 -0.96065525 -1.6503391 -3.3422436 2.1106169 -389.27624 0 1383500 -389.27624 -389.27624 0.35026749 -0.44356107 0.53041276 0.96395077 -389.27624 0 1383600 -389.27624 -389.27624 -0.0072820134 -0.050214571 0.018976981 0.0093915497 -389.27624 0 1383700 -389.27624 -389.27624 -2.9877176e-05 -0.00035227521 0.00019266807 6.9975618e-05 -389.27624 0 1383800 -389.27624 -389.27624 0.00033682943 0.00037622651 0.00028955767 0.00034470409 -389.27624 0 1383900 -389.27624 -389.27624 2.7380772e-08 1.6524896e-08 1.0624563e-07 -4.0628207e-08 -389.27624 0 1384000 -389.27624 -389.27624 -2.3051253e-08 -8.568449e-09 -4.5048252e-08 -1.5537056e-08 -389.27624 0 1384045 -389.27624 -389.27624 5.2632326e-10 1.23718e-09 -7.5436829e-09 7.8854726e-09 -389.27624 0 Loop time of 0.834996 on 1 procs for 838 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273977214 -389.276240444 -389.276240444 Force two-norm initial, final = 0.488241 1.49889e-11 Force max component initial, final = 0.442574 9.51089e-12 Final line search alpha, max atom move = 1 9.51089e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70933 | 0.70933 | 0.70933 | 0.0 | 84.95 Neigh | 0.033421 | 0.033421 | 0.033421 | 0.0 | 4.00 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 2.82 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.09 Other | | 0.06777 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1384045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384045 -389.21851 -389.21851 181.0499 154.21547 32.990608 355.94361 -389.21851 0 1384100 -389.22093 -389.22093 17.694344 17.663158 17.745971 17.673902 -389.22093 0 1384200 -389.22104 -389.22104 0.76634573 0.71383245 0.85334371 0.73186103 -389.22104 0 1384300 -389.22104 -389.22104 0.42069769 0.05044101 0.6747735 0.53687856 -389.22104 0 1384400 -389.22104 -389.22104 0.023061859 0.12547546 -0.087665367 0.031375485 -389.22104 0 1384500 -389.22104 -389.22104 -0.010923073 -0.0091712693 -0.019690861 -0.0039070886 -389.22104 0 1384600 -389.22104 -389.22104 -0.031360528 -0.011427377 -0.0021062555 -0.080547952 -389.22104 0 1384623 -389.22104 -389.22104 -0.0071288254 -0.0071480976 -0.0063354636 -0.0079029149 -389.22104 0 Loop time of 0.616371 on 1 procs for 578 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 = -389.21851404 -389.22104442 -389.22104442 Force two-norm initial, final = 0.486593 1.72037e-05 Force max component initial, final = 0.429105 9.52624e-06 Final line search alpha, max atom move = 1 9.52624e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50507 | 0.50507 | 0.50507 | 0.0 | 81.94 Neigh | 0.042789 | 0.042789 | 0.042789 | 0.0 | 6.94 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 3.03 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.09 Other | | 0.0492 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 90 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 : 1384623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384623 -389.16843 -389.16843 201.54059 182.28486 31.03019 391.30673 -389.16843 0 1384700 -389.17129 -389.17129 6.9281602 23.65572 -6.6893498 3.8181104 -389.17129 0 1384800 -389.17133 -389.17133 -0.47342441 -0.62680614 -0.19516717 -0.59829993 -389.17133 0 1384900 -389.17134 -389.17134 0.017525406 0.12068205 0.044899339 -0.11300517 -389.17134 0 1385000 -389.17134 -389.17134 0.074119847 0.068544659 0.098818831 0.05499605 -389.17134 0 1385100 -389.17134 -389.17134 7.4866788e-07 -6.7115493e-07 6.2783002e-06 -3.3611416e-06 -389.17134 0 1385186 -389.17134 -389.17134 1.2188982e-08 -2.0879032e-07 6.8349547e-08 1.7700772e-07 -389.17134 0 Loop time of 0.574103 on 1 procs for 563 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 = -389.168429402 -389.171335668 -389.171335668 Force two-norm initial, final = 0.537446 3.87593e-10 Force max component initial, final = 0.471913 2.5188e-10 Final line search alpha, max atom move = 1 2.5188e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47458 | 0.47458 | 0.47458 | 0.0 | 82.66 Neigh | 0.036092 | 0.036092 | 0.036092 | 0.0 | 6.29 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 2.94 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.09 Other | | 0.04595 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1385186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385186 -389.12814 -389.12814 206.25585 195.07713 27.321445 396.36897 -389.12814 0 1385200 -389.13007 -389.13007 188.71562 229.76861 242.82186 93.556391 -389.13007 0 1385300 -389.13097 -389.13097 0.70238668 0.78928176 0.37114523 0.94673305 -389.13097 0 1385400 -389.13097 -389.13097 -0.050839191 0.18800151 0.17514335 -0.51566243 -389.13097 0 1385500 -389.13097 -389.13097 -0.026270921 -0.093085984 0.02732511 -0.013051888 -389.13097 0 1385600 -389.13097 -389.13097 -2.8781213e-06 -0.00016970296 -3.7640352e-05 0.00019870894 -389.13097 0 1385700 -389.13097 -389.13097 -7.4264062e-08 -3.4784841e-07 1.6948609e-07 -4.4429877e-08 -389.13097 0 1385800 -389.13097 -389.13097 -1.3059267e-08 -2.2596508e-08 1.8190123e-08 -3.4771417e-08 -389.13097 0 1385819 -389.13097 -389.13097 3.7675714e-08 1.2775648e-08 4.9386599e-08 5.0864896e-08 -389.13097 0 Loop time of 0.679853 on 1 procs for 633 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.128135796 -389.130973277 -389.130973277 Force two-norm initial, final = 0.546841 8.75012e-11 Force max component initial, final = 0.478228 6.13632e-11 Final line search alpha, max atom move = 1 6.13632e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56949 | 0.56949 | 0.56949 | 0.0 | 83.77 Neigh | 0.031393 | 0.031393 | 0.031393 | 0.0 | 4.62 Comm | 0.020517 | 0.020517 | 0.020517 | 0.0 | 3.02 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.09 Other | | 0.05767 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1385819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385819 -389.09946 -389.09946 192.90793 187.24897 22.994964 368.47984 -389.09946 0 1385900 -389.10169 -389.10169 -0.097970881 12.285981 -12.550822 -0.029070881 -389.10169 0 1386000 -389.10175 -389.10175 -0.24748599 1.323199 -2.4456066 0.37994964 -389.10175 0 1386100 -389.10175 -389.10175 0.65767752 0.37402888 1.205977 0.39302662 -389.10175 0 1386200 -389.10175 -389.10175 -0.0011633308 -0.016558195 -0.0028368842 0.015905086 -389.10175 0 1386300 -389.10175 -389.10175 -3.3670625e-05 0.0013743601 0.0014227453 -0.0028981173 -389.10175 0 1386400 -389.10175 -389.10175 -2.2287298e-06 3.287084e-06 1.1401052e-05 -2.1374326e-05 -389.10175 0 1386422 -389.10175 -389.10175 -1.2065928e-06 5.1444577e-05 -7.4797713e-05 1.9733358e-05 -389.10175 0 Loop time of 0.632523 on 1 procs for 603 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099462744 -389.101745712 -389.101745712 Force two-norm initial, final = 0.509211 1.25869e-07 Force max component initial, final = 0.444786 9.03497e-08 Final line search alpha, max atom move = 1 9.03497e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5339 | 0.5339 | 0.5339 | 0.0 | 84.41 Neigh | 0.026933 | 0.026933 | 0.026933 | 0.0 | 4.26 Comm | 0.018129 | 0.018129 | 0.018129 | 0.0 | 2.87 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.05286 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1386422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386422 -389.08208 -389.08208 161.02063 155.67265 18.651292 308.73796 -389.08208 0 1386500 -389.08346 -389.08346 -0.35758491 -2.3393779 1.1652854 0.10133773 -389.08346 0 1386600 -389.0835 -389.0835 0.69050592 0.72934959 0.60446805 0.73770012 -389.0835 0 1386700 -389.0835 -389.0835 0.69275982 1.0548214 1.0525069 -0.029048786 -389.0835 0 1386800 -389.0835 -389.0835 -0.14337599 -0.2080315 -1.5096697 1.2875732 -389.0835 0 1386900 -389.0835 -389.0835 -0.033996453 -0.1725271 -0.35074546 0.4212832 -389.0835 0 1387000 -389.0835 -389.0835 -0.013434588 0.041006045 -0.010037629 -0.071272181 -389.0835 0 1387084 -389.0835 -389.0835 0.0078527047 0.026510505 -0.020526935 0.017574544 -389.0835 0 Loop time of 0.688455 on 1 procs for 662 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082079486 -389.083497594 -389.083497594 Force two-norm initial, final = 0.424155 4.77989e-05 Force max component initial, final = 0.372838 3.20221e-05 Final line search alpha, max atom move = 1 3.20221e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57719 | 0.57719 | 0.57719 | 0.0 | 83.84 Neigh | 0.035086 | 0.035086 | 0.035086 | 0.0 | 5.10 Comm | 0.019714 | 0.019714 | 0.019714 | 0.0 | 2.86 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.10 Other | | 0.05558 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 78 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 : 1387084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387084 -389.07436 -389.07436 115.23063 103.78986 14.974704 226.92731 -389.07436 0 1387100 -389.07476 -389.07476 -9.2430451 -77.080829 28.726242 20.625451 -389.07476 0 1387200 -389.07496 -389.07496 0.7943036 1.4993099 0.61033901 0.27326191 -389.07496 0 1387300 -389.07496 -389.07496 0.043795099 -0.02698119 0.08976877 0.068597718 -389.07496 0 1387400 -389.07496 -389.07496 0.044975426 0.1412531 0.034166634 -0.040493454 -389.07496 0 1387500 -389.07496 -389.07496 0.00039584487 -0.012043961 -0.0046521167 0.017883613 -389.07496 0 1387600 -389.07496 -389.07496 -7.798132e-05 -5.0613485e-05 -1.0738815e-05 -0.00017259166 -389.07496 0 1387700 -389.07496 -389.07496 2.4069133e-05 3.5689255e-05 -1.8486902e-05 5.5005044e-05 -389.07496 0 1387800 -389.07496 -389.07496 -1.5864624e-07 -2.774472e-06 1.8510033e-06 4.4752999e-07 -389.07496 0 1387871 -389.07496 -389.07496 -9.95086e-10 2.7093463e-08 -1.3232591e-08 -1.684613e-08 -389.07496 0 Loop time of 0.779452 on 1 procs for 787 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074360494 -389.074960625 -389.074960625 Force two-norm initial, final = 0.304683 4.29955e-11 Force max component initial, final = 0.274142 3.27362e-11 Final line search alpha, max atom move = 1 3.27362e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6662 | 0.6662 | 0.6662 | 0.0 | 85.47 Neigh | 0.025644 | 0.025644 | 0.025644 | 0.0 | 3.29 Comm | 0.021905 | 0.021905 | 0.021905 | 0.0 | 2.81 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.10 Other | | 0.06474 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1387871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387871 -389.0747 -389.0747 61.277764 38.31604 11.897236 133.62002 -389.0747 0 1387900 -389.07479 -389.07479 -31.775477 -32.50064 -25.759046 -37.066746 -389.07479 0 1388000 -389.07481 -389.07481 -0.65863365 -0.10727339 -1.7767459 -0.091881677 -389.07481 0 1388100 -389.07481 -389.07481 -1.0454733 -0.9394947 -1.5484727 -0.6484524 -389.07481 0 1388200 -389.07481 -389.07481 -0.24920653 -0.10581779 -0.46023142 -0.18157039 -389.07481 0 1388300 -389.07482 -389.07482 -0.071956001 -0.087084901 -0.064571301 -0.064211802 -389.07482 0 1388400 -389.07482 -389.07482 -0.0015334392 0.013692647 -0.016172513 -0.0021204519 -389.07482 0 1388457 -389.07482 -389.07482 0.016573594 0.016069078 0.01506363 0.018588072 -389.07482 0 Loop time of 0.597682 on 1 procs for 586 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.074698444 -389.074815244 -389.074815244 Force two-norm initial, final = 0.169224 3.98069e-05 Force max component initial, final = 0.161462 2.246e-05 Final line search alpha, max atom move = 1 2.246e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51076 | 0.51076 | 0.51076 | 0.0 | 85.46 Neigh | 0.020027 | 0.020027 | 0.020027 | 0.0 | 3.35 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 2.79 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.10 Other | | 0.04946 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1388457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388457 -389.08224 -389.08224 5.9010207 -29.782443 10.717415 36.76809 -389.08224 0 1388500 -389.08232 -389.08232 -0.036495381 -0.13210167 0.014792803 0.0078227258 -389.08232 0 1388600 -389.08232 -389.08232 -0.0018106869 0.0049340816 -0.012890853 0.0025247104 -389.08232 0 1388661 -389.08232 -389.08232 1.0005192e-05 -1.9286883e-07 0.00011164808 -8.1439634e-05 -389.08232 0 Loop time of 0.198597 on 1 procs for 204 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08223946 -389.082324948 -389.082324948 Force two-norm initial, final = 0.0666779 1.69903e-07 Force max component initial, final = 0.0444344 1.34922e-07 Final line search alpha, max atom move = 1 1.34922e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16985 | 0.16985 | 0.16985 | 0.0 | 85.52 Neigh | 0.0065911 | 0.0065911 | 0.0065911 | 0.0 | 3.32 Comm | 0.0061989 | 0.0061989 | 0.0061989 | 0.0 | 3.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.10 Other | | 0.01573 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1388661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388661 -389.09701 -389.09701 -46.373974 -92.389655 11.001772 -57.734038 -389.09701 0 1388700 -389.09745 -389.09745 1.2392183 0.94610421 -0.15370192 2.9252526 -389.09745 0 1388800 -389.09747 -389.09747 -0.12054692 -0.051573122 -0.21364627 -0.096421367 -389.09747 0 1388900 -389.09747 -389.09747 0.035493318 0.080548211 0.02321842 0.0027133244 -389.09747 0 1389000 -389.09747 -389.09747 0.0023119965 0.0013877537 0.0047037866 0.00084444925 -389.09747 0 1389100 -389.09747 -389.09747 -7.8047689e-07 -9.3325652e-07 -6.9517354e-07 -7.1300062e-07 -389.09747 0 1389178 -389.09747 -389.09747 -7.9552638e-09 -1.1575892e-08 -6.4837459e-09 -5.8061537e-09 -389.09747 0 Loop time of 0.504193 on 1 procs for 517 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097007954 -389.097467924 -389.097467924 Force two-norm initial, final = 0.145442 3.1579e-11 Force max component initial, final = 0.111651 1.39891e-11 Final line search alpha, max atom move = 1 1.39891e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44003 | 0.44003 | 0.44003 | 0.0 | 87.27 Neigh | 0.0065651 | 0.0065651 | 0.0065651 | 0.0 | 1.30 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 2.66 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.10 Other | | 0.04362 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 14 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 : 1389178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389178 -389.11954 -389.11954 -92.803913 -144.35473 11.07667 -145.13368 -389.11954 0 1389200 -389.12046 -389.12046 -29.929858 -43.582253 -32.62608 -13.581242 -389.12046 0 1389300 -389.12062 -389.12062 -1.2605091 -0.3159923 -2.0982391 -1.367296 -389.12062 0 1389400 -389.12062 -389.12062 -0.6832504 -1.7367188 -0.05826075 -0.25477168 -389.12062 0 1389500 -389.12062 -389.12062 -0.83696393 -0.044987984 -0.87317514 -1.5927287 -389.12062 0 1389600 -389.12062 -389.12062 -0.0018709182 -0.0024741609 -0.0045339446 0.0013953509 -389.12062 0 1389700 -389.12062 -389.12062 -9.7758308e-05 -0.00019135256 -0.00042143725 0.00031951489 -389.12062 0 1389800 -389.12062 -389.12062 2.1705549e-05 2.2384702e-05 2.3887703e-05 1.8844242e-05 -389.12062 0 1389855 -389.12062 -389.12062 2.7355939e-06 3.0442123e-06 2.3696295e-06 2.7929399e-06 -389.12062 0 Loop time of 0.684821 on 1 procs for 677 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 = -389.119535265 -389.120617604 -389.120617604 Force two-norm initial, final = 0.262198 5.92375e-09 Force max component initial, final = 0.175367 3.67813e-09 Final line search alpha, max atom move = 1 3.67813e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58231 | 0.58231 | 0.58231 | 0.0 | 85.03 Neigh | 0.023618 | 0.023618 | 0.023618 | 0.0 | 3.45 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.81 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.09 Other | | 0.05887 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1389855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389855 -389.15021 -389.15021 -129.74499 -179.94302 9.8031597 -219.09512 -389.15021 0 1389900 -389.15181 -389.15181 0.32527158 -0.059271534 2.6855831 -1.6504968 -389.15181 0 1390000 -389.15194 -389.15194 -0.60944423 0.54574686 -0.79288016 -1.5811994 -389.15194 0 1390100 -389.15194 -389.15194 0.2347319 0.16792266 0.28415342 0.25211963 -389.15194 0 1390200 -389.15194 -389.15194 0.079446908 0.029612517 0.11073924 0.097988964 -389.15194 0 1390300 -389.15194 -389.15194 -0.010773769 -2.4111645e-05 -0.016248165 -0.016049032 -389.15194 0 1390400 -389.15194 -389.15194 -0.00010684209 -0.00060693917 0.001938015 -0.0016516021 -389.15194 0 1390500 -389.15194 -389.15194 -2.4775372e-06 -1.4516721e-06 -3.1069529e-06 -2.8739866e-06 -389.15194 0 1390600 -389.15194 -389.15194 -1.9853128e-08 1.4449357e-08 -1.3290776e-08 -6.0717967e-08 -389.15194 0 1390642 -389.15194 -389.15194 9.7529363e-10 1.6805716e-09 3.4573004e-09 -2.2119911e-09 -389.15194 0 Loop time of 0.782172 on 1 procs for 787 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150210959 -389.151935882 -389.151935882 Force two-norm initial, final = 0.358693 1.41665e-11 Force max component initial, final = 0.264672 4.17443e-12 Final line search alpha, max atom move = 1 4.17443e-12 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68045 | 0.68045 | 0.68045 | 0.0 | 87.00 Neigh | 0.014394 | 0.014394 | 0.014394 | 0.0 | 1.84 Comm | 0.021257 | 0.021257 | 0.021257 | 0.0 | 2.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.10 Other | | 0.06514 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1390642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390642 -389.18855 -389.18855 -153.71649 -194.66996 6.9111672 -273.39067 -389.18855 0 1390700 -389.19062 -389.19062 -16.914304 -50.274302 26.037539 -26.506148 -389.19062 0 1390800 -389.19071 -389.19071 0.21305039 0.22918531 0.20275334 0.20721252 -389.19071 0 1390900 -389.19071 -389.19071 0.30967985 0.43278866 0.48790901 0.008341881 -389.19071 0 1391000 -389.19071 -389.19071 0.00088387085 0.0021826775 0.0017954782 -0.0013265431 -389.19071 0 1391100 -389.19071 -389.19071 0.0037346659 0.0031921645 0.0043741983 0.003637635 -389.19071 0 1391200 -389.19071 -389.19071 -6.9556038e-06 3.871198e-05 4.4321575e-06 -6.4010949e-05 -389.19071 0 1391300 -389.19071 -389.19071 1.9054829e-09 -1.8495751e-08 9.3356786e-10 2.3278632e-08 -389.19071 0 1391377 -389.19071 -389.19071 8.8011574e-09 -5.5912092e-10 -1.2340502e-08 3.9303095e-08 -389.19071 0 Loop time of 0.756436 on 1 procs for 735 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188547942 -389.190705998 -389.190705998 Force two-norm initial, final = 0.422239 5.08003e-11 Force max component initial, final = 0.33016 4.74645e-11 Final line search alpha, max atom move = 1 4.74645e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6504 | 0.6504 | 0.6504 | 0.0 | 85.98 Neigh | 0.020649 | 0.020649 | 0.020649 | 0.0 | 2.73 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 2.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.10 Other | | 0.06342 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1391377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391377 -389.23259 -389.23259 -163.43741 -188.49355 3.0634264 -304.88212 -389.23259 0 1391400 -389.23456 -389.23456 -23.47443 -83.175008 -37.088784 49.840502 -389.23456 0 1391500 -389.23482 -389.23482 -2.5378687 0.4379535 -5.5797624 -2.4717971 -389.23482 0 1391600 -389.23484 -389.23484 -0.22119403 -0.070363329 -0.36687945 -0.2263393 -389.23484 0 1391700 -389.23484 -389.23484 -0.31200114 -0.41202504 -0.4011721 -0.12280626 -389.23484 0 1391800 -389.23484 -389.23484 0.00070683332 0.023934145 -0.040295939 0.018482294 -389.23484 0 1391900 -389.23484 -389.23484 -0.00047029605 -0.0004676863 0.002102226 -0.0030454278 -389.23484 0 1392000 -389.23484 -389.23484 5.3392022e-06 -1.3078627e-05 -0.00017110683 0.00020020306 -389.23484 0 1392100 -389.23484 -389.23484 7.0158189e-07 1.0845101e-05 -4.3861128e-06 -4.3542423e-06 -389.23484 0 1392200 -389.23484 -389.23484 2.2977348e-08 3.2859191e-08 2.9152075e-08 6.9207789e-09 -389.23484 0 1392241 -389.23484 -389.23484 5.4907616e-09 8.7923671e-09 7.0687394e-10 6.9730437e-09 -389.23484 0 Loop time of 0.863157 on 1 procs for 864 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232591986 -389.234840759 -389.234840759 Force two-norm initial, final = 0.449345 1.42242e-11 Force max component initial, final = 0.368063 1.06124e-11 Final line search alpha, max atom move = 1 1.06124e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73449 | 0.73449 | 0.73449 | 0.0 | 85.09 Neigh | 0.032581 | 0.032581 | 0.032581 | 0.0 | 3.77 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 2.91 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.09 Other | | 0.06999 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1392241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392241 -389.27878 -389.27878 -158.33298 -164.5774 0.41823164 -310.83978 -389.27878 0 1392300 -389.28071 -389.28071 23.258295 15.916754 41.630741 12.227389 -389.28071 0 1392400 -389.28074 -389.28074 -2.0296564 -0.16411665 -4.5506082 -1.3742443 -389.28074 0 1392500 -389.28075 -389.28075 -3.0577356 -1.1659436 -1.9204426 -6.0868206 -389.28075 0 1392600 -389.28076 -389.28076 -1.2072638 0.14496764 -3.2052751 -0.56148395 -389.28076 0 1392700 -389.28076 -389.28076 0.073160158 0.1571473 0.30255639 -0.24022322 -389.28076 0 1392800 -389.28076 -389.28076 0.25742905 0.62454979 0.26955249 -0.12181512 -389.28076 0 1392900 -389.28076 -389.28076 0.043334975 0.12665574 0.0050622782 -0.0017130937 -389.28076 0 1393000 -389.28076 -389.28076 0.02326172 0.0063408973 0.031938762 0.031505502 -389.28076 0 1393100 -389.28076 -389.28076 0.00017213009 0.00017212551 0.00048654882 -0.00014228406 -389.28076 0 1393181 -389.28076 -389.28076 -8.4681593e-08 -1.5151349e-06 1.9387267e-06 -6.7763653e-07 -389.28076 0 Loop time of 0.982851 on 1 procs for 940 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 = -389.278779028 -389.280764103 -389.280764103 Force two-norm initial, final = 0.439514 3.31643e-09 Force max component initial, final = 0.375125 2.33856e-09 Final line search alpha, max atom move = 1 2.33856e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82584 | 0.82584 | 0.82584 | 0.0 | 84.03 Neigh | 0.04753 | 0.04753 | 0.04753 | 0.0 | 4.84 Comm | 0.028002 | 0.028002 | 0.028002 | 0.0 | 2.85 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.09 Other | | 0.08039 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 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 : 1393181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393181 -389.32227 -389.32227 -140.43513 -129.77148 0.45261759 -291.98653 -389.32227 0 1393200 -389.32355 -389.32355 74.927142 57.442395 101.37654 65.96249 -389.32355 0 1393300 -389.32375 -389.32375 0.20386733 0.92065996 -0.58840878 0.27935081 -389.32375 0 1393400 -389.32375 -389.32375 -0.70080065 -1.9774262 0.32322311 -0.44819891 -389.32375 0 1393500 -389.32375 -389.32375 -0.34958428 -0.16352896 -0.62163623 -0.26358767 -389.32375 0 1393600 -389.32375 -389.32375 -0.024054459 0.40435709 -0.6951095 0.21858903 -389.32375 0 1393700 -389.32375 -389.32375 3.1810353e-05 0.00045581862 0.00088576607 -0.0012461536 -389.32375 0 1393800 -389.32375 -389.32375 4.6572704e-06 7.0233036e-06 8.3982359e-06 -1.4497284e-06 -389.32375 0 1393900 -389.32375 -389.32375 1.3236277e-06 1.0921682e-06 1.4998359e-06 1.3788789e-06 -389.32375 0 1393981 -389.32375 -389.32375 3.4983493e-08 2.4383613e-08 6.6880292e-08 1.3686573e-08 -389.32375 0 Loop time of 0.80129 on 1 procs for 800 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 = -389.322271999 -389.323751292 -389.323751292 Force two-norm initial, final = 0.397656 8.8319e-11 Force max component initial, final = 0.35226 8.06538e-11 Final line search alpha, max atom move = 1 8.06538e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68957 | 0.68957 | 0.68957 | 0.0 | 86.06 Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 2.75 Comm | 0.022032 | 0.022032 | 0.022032 | 0.0 | 2.75 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.09 Other | | 0.06675 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1393981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393981 -389.35773 -389.35773 -113.9434 -93.278822 3.4184411 -251.96983 -389.35773 0 1394000 -389.35848 -389.35848 -45.544939 -44.97484 -42.058176 -49.6018 -389.35848 0 1394100 -389.35863 -389.35863 -3.0468973 -6.4163909 2.4908889 -5.2151899 -389.35863 0 1394200 -389.35863 -389.35863 0.27001872 0.21235249 0.30754137 0.2901623 -389.35863 0 1394300 -389.35863 -389.35863 0.00013498688 0.00029059152 0.00059367397 -0.00047930485 -389.35863 0 1394400 -389.35863 -389.35863 2.0502987e-05 1.3284894e-05 7.8049642e-06 4.0419104e-05 -389.35863 0 1394500 -389.35863 -389.35863 6.7817303e-08 7.3102421e-08 6.2655624e-08 6.7693865e-08 -389.35863 0 1394600 -389.35863 -389.35863 1.4780902e-08 1.1607872e-08 2.5390782e-08 7.3440536e-09 -389.35863 0 1394626 -389.35863 -389.35863 4.4238284e-10 -1.2876458e-09 3.2329099e-09 -6.1811563e-10 -389.35863 0 Loop time of 0.681449 on 1 procs for 645 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 = -389.357732535 -389.358631583 -389.358631583 Force two-norm initial, final = 0.332274 6.09628e-12 Force max component initial, final = 0.3039 3.89799e-12 Final line search alpha, max atom move = 1 3.89799e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57941 | 0.57941 | 0.57941 | 0.0 | 85.03 Neigh | 0.025117 | 0.025117 | 0.025117 | 0.0 | 3.69 Comm | 0.019683 | 0.019683 | 0.019683 | 0.0 | 2.89 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.09 Other | | 0.05645 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1394626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394626 -389.3802 -389.3802 -82.581992 -61.982727 9.1363974 -194.89965 -389.3802 0 1394700 -389.38056 -389.38056 -5.9248052 -4.8849024 -2.7815581 -10.107955 -389.38056 0 1394800 -389.38058 -389.38058 -4.328319 -7.0221313 -3.1593355 -2.8034902 -389.38058 0 1394900 -389.38059 -389.38059 -3.1142731 -0.62646572 -5.0059117 -3.7104418 -389.38059 0 1395000 -389.38059 -389.38059 1.6887043 0.43852804 2.7746656 1.8529194 -389.38059 0 1395100 -389.3806 -389.3806 -0.011210834 -0.20205033 0.32930799 -0.16089016 -389.3806 0 1395200 -389.3806 -389.3806 0.017499198 0.016495676 0.0035418924 0.032460025 -389.3806 0 1395291 -389.3806 -389.3806 -0.0022404616 -0.0078009648 -0.0035475513 0.0046271312 -389.3806 0 Loop time of 0.702328 on 1 procs for 665 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380197318 -389.380595688 -389.380595688 Force two-norm initial, final = 0.250645 1.69285e-05 Force max component initial, final = 0.235018 9.40522e-06 Final line search alpha, max atom move = 1 9.40522e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59401 | 0.59401 | 0.59401 | 0.0 | 84.58 Neigh | 0.02885 | 0.02885 | 0.02885 | 0.0 | 4.11 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 2.96 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.10 Other | | 0.05793 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1395291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395291 -389.3859 -389.3859 -47.212262 -36.054079 18.370973 -123.95368 -389.3859 0 1395300 -389.38595 -389.38595 5.681767 9.5935809 7.1345966 0.31712336 -389.38595 0 1395400 -389.386 -389.386 -0.49356057 -0.9583566 0.0015322935 -0.52385741 -389.386 0 1395500 -389.386 -389.386 -0.93543065 -0.77424207 -1.5562036 -0.47584624 -389.386 0 1395600 -389.386 -389.386 -0.89359597 -0.43827058 -0.72489925 -1.5176181 -389.386 0 1395700 -389.386 -389.386 0.047173029 0.0015231777 0.053587359 0.086408551 -389.386 0 1395800 -389.386 -389.386 -0.0013760137 -0.0012942123 -0.0014856901 -0.0013481388 -389.386 0 1395900 -389.386 -389.386 2.2659224e-05 -0.00015088956 0.00035685488 -0.00013798764 -389.386 0 1396000 -389.386 -389.386 5.0459916e-06 8.0608753e-06 3.7663393e-06 3.3107601e-06 -389.386 0 1396100 -389.386 -389.386 -6.843567e-08 -5.0298399e-08 -1.078063e-07 -4.7202311e-08 -389.386 0 1396118 -389.386 -389.386 -1.9756901e-08 -1.6101498e-08 -2.2492585e-08 -2.0676621e-08 -389.386 0 Loop time of 0.811152 on 1 procs for 827 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385902651 -389.385997232 -389.385997232 Force two-norm initial, final = 0.157858 4.46964e-11 Force max component initial, final = 0.149446 2.71144e-11 Final line search alpha, max atom move = 1 2.71144e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70663 | 0.70663 | 0.70663 | 0.0 | 87.11 Neigh | 0.01308 | 0.01308 | 0.01308 | 0.0 | 1.61 Comm | 0.022984 | 0.022984 | 0.022984 | 0.0 | 2.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.10 Other | | 0.0675 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1396118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396118 -389.37284 -389.37284 -7.1884852 -13.270632 30.942741 -39.237565 -389.37284 0 1396200 -389.37292 -389.37292 0.34839645 0.77160527 -0.90312903 1.1767131 -389.37292 0 1396300 -389.37292 -389.37292 -0.10236863 -0.31513349 0.1593264 -0.1512988 -389.37292 0 1396400 -389.37292 -389.37292 -0.029422495 0.074726589 -0.083125708 -0.079868366 -389.37292 0 1396500 -389.37292 -389.37292 0.065744013 0.060776186 0.05956322 0.076892634 -389.37292 0 1396600 -389.37292 -389.37292 -7.8611488e-06 7.6298708e-05 -5.5908953e-05 -4.3973202e-05 -389.37292 0 1396700 -389.37292 -389.37292 2.2421829e-08 -5.6881158e-07 4.6282014e-07 1.7325692e-07 -389.37292 0 1396796 -389.37292 -389.37292 1.4846308e-08 1.1529898e-08 1.6613614e-08 1.639541e-08 -389.37292 0 Loop time of 0.646451 on 1 procs for 678 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 = -389.372841256 -389.372920422 -389.372920422 Force two-norm initial, final = 0.0709615 3.44802e-11 Force max component initial, final = 0.0473034 2.00274e-11 Final line search alpha, max atom move = 1 2.00274e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57212 | 0.57212 | 0.57212 | 0.0 | 88.50 Neigh | 0.0026212 | 0.0026212 | 0.0026212 | 0.0 | 0.41 Comm | 0.017109 | 0.017109 | 0.017109 | 0.0 | 2.65 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.11 Other | | 0.05374 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1396796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396796 -389.34101 -389.34101 39.438422 15.56432 45.202957 57.54799 -389.34101 0 1396800 -389.3413 -389.3413 -28.852938 -164.2304 -22.554659 100.22624 -389.3413 0 1396900 -389.34145 -389.34145 1.5791365 0.10211207 2.6971796 1.9381179 -389.34145 0 1397000 -389.34145 -389.34145 0.5273925 0.91170332 -0.21954951 0.89002368 -389.34145 0 1397100 -389.34145 -389.34145 0.33326521 -0.074058202 0.73031908 0.34353475 -389.34145 0 1397200 -389.34145 -389.34145 0.023945613 0.0061804951 0.018338692 0.047317651 -389.34145 0 1397300 -389.34145 -389.34145 -0.00057173881 0.0051866932 -0.00081977774 -0.0060821319 -389.34145 0 1397400 -389.34145 -389.34145 -0.00019401396 -0.00075144493 -0.0003353651 0.00050476816 -389.34145 0 1397500 -389.34145 -389.34145 -3.6510048e-07 2.4418845e-05 -5.4477774e-06 -2.0066369e-05 -389.34145 0 1397600 -389.34145 -389.34145 1.1804358e-09 -1.3140113e-09 -5.0590876e-09 9.9144063e-09 -389.34145 0 1397668 -389.34145 -389.34145 -1.5353391e-10 -4.4294502e-09 9.0810494e-10 3.0607435e-09 -389.34145 0 Loop time of 0.837514 on 1 procs for 872 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 = -389.341012053 -389.341446406 -389.341446406 Force two-norm initial, final = 0.114942 8.58665e-12 Force max component initial, final = 0.0693777 5.34071e-12 Final line search alpha, max atom move = 1 5.34071e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73698 | 0.73698 | 0.73698 | 0.0 | 88.00 Neigh | 0.005455 | 0.005455 | 0.005455 | 0.0 | 0.65 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 2.65 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.10 Other | | 0.07191 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1397668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397668 -389.29278 -389.29278 91.167242 53.832771 59.072031 160.59693 -389.29278 0 1397700 -389.29392 -389.29392 1.7043463 5.3916161 1.2001544 -1.4787317 -389.29392 0 1397800 -389.29399 -389.29399 0.035298225 0.62060409 0.14065504 -0.65536446 -389.29399 0 1397900 -389.29399 -389.29399 -0.35739585 -0.31053552 -0.38802958 -0.37362246 -389.29399 0 1398000 -389.29399 -389.29399 0.005279686 0.068986891 0.017017755 -0.070165589 -389.29399 0 1398100 -389.29399 -389.29399 0.00030068464 0.00019233029 0.00066649014 4.3233501e-05 -389.29399 0 1398200 -389.29399 -389.29399 2.3312594e-06 3.5915406e-06 2.5879179e-06 8.1431958e-07 -389.29399 0 1398300 -389.29399 -389.29399 1.368488e-06 1.2527042e-07 8.3455277e-07 3.145641e-06 -389.29399 0 1398400 -389.29399 -389.29399 7.9073225e-09 1.3118016e-08 4.8626165e-09 5.7413352e-09 -389.29399 0 1398401 -389.29399 -389.29399 -6.5462023e-09 -7.6965308e-09 -7.5138355e-09 -4.4282406e-09 -389.29399 0 Loop time of 0.763754 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 = energy tolerance Energy initial, next-to-last, final = -389.292780525 -389.293991575 -389.293991575 Force two-norm initial, final = 0.241846 2.08141e-11 Force max component initial, final = 0.193626 9.28188e-12 Final line search alpha, max atom move = 1 9.28188e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64883 | 0.64883 | 0.64883 | 0.0 | 84.95 Neigh | 0.029726 | 0.029726 | 0.029726 | 0.0 | 3.89 Comm | 0.021386 | 0.021386 | 0.021386 | 0.0 | 2.80 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.10 Other | | 0.06289 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1398401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398401 -389.23298 -389.23298 143.56104 98.324983 70.111613 262.24653 -389.23298 0 1398500 -389.23533 -389.23533 20.367059 30.324152 33.912061 -3.1350351 -389.23533 0 1398600 -389.23536 -389.23536 -0.68955961 -0.98650152 0.21553865 -1.297716 -389.23536 0 1398700 -389.23536 -389.23536 -0.25942204 -0.049791134 -0.44178757 -0.28668742 -389.23536 0 1398800 -389.23536 -389.23536 -0.0015738151 0.011540338 -0.0069288247 -0.0093329591 -389.23536 0 1398870 -389.23536 -389.23536 -0.0012303382 0.00029836691 0.0091547538 -0.013144135 -389.23536 0 Loop time of 0.470265 on 1 procs for 469 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.232977575 -389.235363121 -389.235363121 Force two-norm initial, final = 0.375688 2.03243e-05 Force max component initial, final = 0.316243 1.58498e-05 Final line search alpha, max atom move = 1 1.58498e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39461 | 0.39461 | 0.39461 | 0.0 | 83.91 Neigh | 0.024477 | 0.024477 | 0.024477 | 0.0 | 5.20 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 2.84 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.09 Other | | 0.03733 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1398870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398870 -389.16843 -389.16843 192.51509 146.70702 76.361297 354.47696 -389.16843 0 1398900 -389.17197 -389.17197 -5.3127536 -15.823932 4.7898536 -4.9041821 -389.17197 0 1399000 -389.17225 -389.17225 -7.8079301 6.0345144 4.0306085 -33.488913 -389.17225 0 1399100 -389.17226 -389.17226 2.0658239 1.7184783 3.8444008 0.63459246 -389.17226 0 1399200 -389.17226 -389.17226 -0.019503217 0.26331933 0.28782042 -0.6096494 -389.17226 0 1399300 -389.17226 -389.17226 -0.00030007063 0.0021474756 0.00021097756 -0.003258665 -389.17226 0 1399400 -389.17226 -389.17226 -1.0473024e-05 -2.2541046e-05 -1.2372644e-05 3.4946167e-06 -389.17226 0 1399500 -389.17226 -389.17226 1.3436513e-07 -2.3219616e-06 2.5812935e-07 2.4669276e-06 -389.17226 0 1399532 -389.17226 -389.17226 -3.1199672e-08 -5.6795534e-08 3.4317178e-08 -7.1120659e-08 -389.17226 0 Loop time of 0.688453 on 1 procs for 662 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168433231 -389.172262624 -389.172262624 Force two-norm initial, final = 0.500481 1.34401e-10 Force max component initial, final = 0.427599 8.57863e-11 Final line search alpha, max atom move = 1 8.57863e-11 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57724 | 0.57724 | 0.57724 | 0.0 | 83.85 Neigh | 0.033525 | 0.033525 | 0.033525 | 0.0 | 4.87 Comm | 0.019542 | 0.019542 | 0.019542 | 0.0 | 2.84 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.10 Other | | 0.05731 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1399532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399532 -389.10693 -389.10693 234.83185 198.32912 77.007458 429.15897 -389.10693 0 1399600 -389.11201 -389.11201 -43.941886 -77.930229 -12.235763 -41.659668 -389.11201 0 1399700 -389.11221 -389.11221 -1.4965133 -1.3538993 -1.9080513 -1.2275892 -389.11221 0 1399800 -389.11221 -389.11221 0.36828261 0.5929518 0.21593003 0.29596601 -389.11221 0 1399900 -389.11221 -389.11221 2.9728418 2.0845348 2.9345158 3.8994748 -389.11221 0 1400000 -389.11221 -389.11221 -0.43492269 -0.70376402 -0.37289223 -0.22811182 -389.11221 0 1400100 -389.11221 -389.11221 -0.074312495 -0.11389917 -0.06487111 -0.044167202 -389.11221 0 1400200 -389.11221 -389.11221 0.0024422838 0.0089321256 -0.0038322704 0.0022269962 -389.11221 0 1400300 -389.11221 -389.11221 0.0049109146 0.0054549412 0.0043745566 0.0049032461 -389.11221 0 1400400 -389.11221 -389.11221 5.0127796e-07 1.3693176e-06 2.3873075e-07 -1.0421443e-07 -389.11221 0 1400500 -389.11221 -389.11221 -1.6325671e-09 -2.5398535e-08 9.4795005e-08 -7.4294171e-08 -389.11221 0 1400544 -389.11221 -389.11221 -1.960651e-08 -7.6820754e-08 -9.3801998e-09 2.7381423e-08 -389.11221 0 Loop time of 1.00536 on 1 procs for 1012 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.106933394 -389.112210703 -389.112210703 Force two-norm initial, final = 0.606187 1.01281e-10 Force max component initial, final = 0.517918 9.27607e-11 Final line search alpha, max atom move = 1 9.27607e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86405 | 0.86405 | 0.86405 | 0.0 | 85.95 Neigh | 0.028878 | 0.028878 | 0.028878 | 0.0 | 2.87 Comm | 0.027673 | 0.027673 | 0.027673 | 0.0 | 2.75 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.10 Other | | 0.08357 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 67 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 : 1400544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400544 -389.05566 -389.05566 264.89534 246.05062 71.740757 476.89465 -389.05566 0 1400600 -389.06163 -389.06163 26.280147 -0.0038890237 39.078578 39.765751 -389.06163 0 1400700 -389.06195 -389.06195 0.24906744 -1.0001063 0.38276943 1.3645392 -389.06195 0 1400800 -389.06196 -389.06196 -1.2394484 -0.93415027 -0.73504923 -2.0491458 -389.06196 0 1400900 -389.06196 -389.06196 -0.00068810941 -0.00075638659 -0.0010286999 -0.00027924171 -389.06196 0 1401000 -389.06196 -389.06196 0.00011418031 8.997019e-05 9.4597759e-05 0.00015797297 -389.06196 0 1401100 -389.06196 -389.06196 3.0557405e-06 1.8737424e-06 3.3921119e-06 3.9013674e-06 -389.06196 0 1401200 -389.06196 -389.06196 4.2667031e-08 2.3033365e-08 6.4657148e-08 4.031058e-08 -389.06196 0 1401300 -389.06196 -389.06196 -3.6413295e-09 -4.9309169e-08 2.089658e-08 1.74886e-08 -389.06196 0 1401341 -389.06196 -389.06196 6.3659395e-09 6.4210656e-09 5.3477493e-09 7.3290036e-09 -389.06196 0 Loop time of 0.823344 on 1 procs for 797 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 = -389.055663892 -389.061955637 -389.061955637 Force two-norm initial, final = 0.679586 1.61627e-11 Force max component initial, final = 0.57586 8.84935e-12 Final line search alpha, max atom move = 1 8.84935e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70191 | 0.70191 | 0.70191 | 0.0 | 85.25 Neigh | 0.02938 | 0.02938 | 0.02938 | 0.0 | 3.57 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 2.85 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.10 Other | | 0.06761 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1401341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401341 -389.01935 -389.01935 276.10839 278.68704 61.151189 488.48693 -389.01935 0 1401400 -389.02542 -389.02542 -60.719445 -28.076791 -90.090147 -63.991397 -389.02542 0 1401500 -389.0257 -389.0257 -4.0329014 -1.9102256 -3.6583154 -6.5301632 -389.0257 0 1401600 -389.02571 -389.02571 -2.303544 -4.073896 -0.94706668 -1.8896694 -389.02571 0 1401700 -389.02572 -389.02572 -1.4578672 -3.8911119 -2.2759057 1.7934161 -389.02572 0 1401800 -389.02572 -389.02572 -0.30051522 -0.32648379 -0.28060954 -0.29445234 -389.02572 0 1401900 -389.02572 -389.02572 0.016007141 0.013632866 0.047631579 -0.013243021 -389.02572 0 1402000 -389.02572 -389.02572 4.4827154e-05 0.00026626518 4.6288531e-05 -0.00017807225 -389.02572 0 1402100 -389.02572 -389.02572 1.3184594e-07 -3.3361021e-06 -4.3283902e-06 8.0600301e-06 -389.02572 0 1402200 -389.02572 -389.02572 3.9171484e-09 -1.9409656e-08 1.1765032e-08 1.9396069e-08 -389.02572 0 1402231 -389.02572 -389.02572 -2.9068388e-09 1.5987419e-09 -1.0486741e-08 1.6748284e-10 -389.02572 0 Loop time of 0.915555 on 1 procs for 890 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019348108 -389.025722184 -389.025722184 Force two-norm initial, final = 0.705604 1.37169e-11 Force max component initial, final = 0.590265 1.26838e-11 Final line search alpha, max atom move = 1 1.26838e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76839 | 0.76839 | 0.76839 | 0.0 | 83.93 Neigh | 0.045621 | 0.045621 | 0.045621 | 0.0 | 4.98 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 2.85 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.09 Other | | 0.0744 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 98 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 : 1402231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402231 -388.99873 -388.99873 263.86723 286.00682 47.0289 458.56596 -388.99873 0 1402300 -389.00388 -389.00388 -64.480474 -53.001003 -77.949805 -62.490615 -389.00388 0 1402400 -389.00406 -389.00406 2.2502893 2.3888927 1.1456727 3.2163025 -389.00406 0 1402500 -389.00406 -389.00406 -0.55365092 -0.8876345 -0.40485789 -0.36846037 -389.00406 0 1402600 -389.00406 -389.00406 -0.0060119957 -0.013097309 -0.022530635 0.017591957 -389.00406 0 1402700 -389.00406 -389.00406 -0.023309326 -0.010522856 -0.0079050959 -0.051500027 -389.00406 0 1402800 -389.00406 -389.00406 4.826358e-05 -6.3718869e-05 -5.3828193e-06 0.00021389243 -389.00406 0 1402826 -389.00406 -389.00406 -1.3194157e-05 1.0841043e-05 -2.1523372e-06 -4.8271175e-05 -389.00406 0 Loop time of 0.624847 on 1 procs for 595 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998726591 -389.004061226 -389.004061226 Force two-norm initial, final = 0.673318 2.52564e-07 Force max component initial, final = 0.554518 5.83693e-08 Final line search alpha, max atom move = 1 5.83693e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52112 | 0.52112 | 0.52112 | 0.0 | 83.40 Neigh | 0.033484 | 0.033484 | 0.033484 | 0.0 | 5.36 Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 2.90 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.10 Other | | 0.05139 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1402826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402826 -388.99064 -388.99064 227.97991 262.91674 31.626739 389.39626 -388.99064 0 1402900 -388.99408 -388.99408 3.9371629 -16.191861 26.577722 1.4256276 -388.99408 0 1403000 -388.9942 -388.9942 -2.2154965 -0.0095289246 -3.0053685 -3.6315922 -388.9942 0 1403100 -388.99421 -388.99421 0.75615689 4.6464525 -1.5563101 -0.8216718 -388.99421 0 1403200 -388.99421 -388.99421 0.037934213 -0.37690855 0.2432143 0.24749688 -388.99421 0 1403300 -388.99421 -388.99421 -0.21819553 -0.22396138 -0.18711693 -0.24350827 -388.99421 0 1403400 -388.99421 -388.99421 0.27566067 0.19479862 0.3885201 0.2436633 -388.99421 0 1403500 -388.99421 -388.99421 -0.0021050103 -0.0082480826 -0.011086592 0.013019644 -388.99421 0 1403600 -388.99421 -388.99421 -2.5222852e-05 0.00026114236 7.9973531e-05 -0.00041678444 -388.99421 0 1403631 -388.99421 -388.99421 5.1733308e-05 0.00060242329 0.00085074172 -0.0012979651 -388.99421 0 Loop time of 0.816369 on 1 procs for 805 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990635043 -388.99421231 -388.99421231 Force two-norm initial, final = 0.58227 2.17155e-06 Force max component initial, final = 0.471204 1.57062e-06 Final line search alpha, max atom move = 1 1.57062e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67782 | 0.67782 | 0.67782 | 0.0 | 83.03 Neigh | 0.048423 | 0.048423 | 0.048423 | 0.0 | 5.93 Comm | 0.023827 | 0.023827 | 0.023827 | 0.0 | 2.92 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.06539 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 105 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 : 1403631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403631 -388.99 -388.99 173.19903 211.65123 16.659761 291.28609 -388.99 0 1403700 -388.99179 -388.99179 -31.888475 -23.717081 -33.871092 -38.077253 -388.99179 0 1403800 -388.99183 -388.99183 -1.7504678 -3.6930039 -0.70397953 -0.85442009 -388.99183 0 1403900 -388.99184 -388.99184 0.052087211 0.089481623 0.16306523 -0.096285221 -388.99184 0 1404000 -388.99184 -388.99184 0.00010152447 0.00012306544 -0.000147173 0.00032868097 -388.99184 0 Loop time of 0.40948 on 1 procs for 369 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99000249 -388.991836833 -388.991836833 Force two-norm initial, final = 0.444326 5.10537e-06 Force max component initial, final = 0.352686 9.99446e-07 Final line search alpha, max atom move = 1 9.99446e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32876 | 0.32876 | 0.32876 | 0.0 | 80.29 Neigh | 0.036116 | 0.036116 | 0.036116 | 0.0 | 8.82 Comm | 0.012503 | 0.012503 | 0.012503 | 0.0 | 3.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.09 Other | | 0.03166 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 81 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 : 1404000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404000 -388.99234 -388.99234 109.15666 142.13271 3.4200732 181.9172 -388.99234 0 1404100 -388.99296 -388.99296 -1.8990941 -16.08729 14.475556 -4.0855478 -388.99296 0 1404200 -388.99296 -388.99296 1.0860482 0.96093703 1.8444095 0.45279807 -388.99296 0 1404300 -388.99296 -388.99296 0.3014254 -0.39254454 0.65717156 0.63964917 -388.99296 0 1404400 -388.99296 -388.99296 -0.38679114 -1.0115755 -0.29236127 0.14356338 -388.99296 0 1404500 -388.99296 -388.99296 -0.16659766 0.062841293 -0.070600962 -0.49203332 -388.99296 0 1404600 -388.99296 -388.99296 -0.045000298 -0.051443874 -0.054227996 -0.029329026 -388.99296 0 1404700 -388.99296 -388.99296 -0.0065481817 0.0067482512 -0.018094818 -0.0082979781 -388.99296 0 1404800 -388.99296 -388.99296 -2.2252729e-05 -3.0500742e-05 -2.4570903e-05 -1.1686542e-05 -388.99296 0 1404849 -388.99296 -388.99296 -1.9420103e-05 1.6941782e-06 -1.5756449e-05 -4.4198037e-05 -388.99296 0 Loop time of 0.871792 on 1 procs for 849 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992336199 -388.992962549 -388.992962549 Force two-norm initial, final = 0.283565 6.49045e-08 Force max component initial, final = 0.220355 5.35367e-08 Final line search alpha, max atom move = 1 5.35367e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75245 | 0.75245 | 0.75245 | 0.0 | 86.31 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 2.54 Comm | 0.024071 | 0.024071 | 0.024071 | 0.0 | 2.76 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.10 Other | | 0.07208 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1404849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404849 -388.99496 -388.99496 40.654208 61.596075 -8.4867122 68.85326 -388.99496 0 1404900 -388.99501 -388.99501 -1.8043578 -2.9313722 -0.74131841 -1.7403829 -388.99501 0 1405000 -388.99502 -388.99502 0.67114373 0.62105328 0.56217694 0.83020097 -388.99502 0 1405100 -388.99502 -388.99502 0.017247381 0.009265179 0.024627179 0.017849784 -388.99502 0 1405200 -388.99502 -388.99502 0.0028966781 0.014157857 0.0090500242 -0.014517847 -388.99502 0 1405300 -388.99502 -388.99502 1.887046e-05 2.2413353e-05 1.6895079e-05 1.7302947e-05 -388.99502 0 1405400 -388.99502 -388.99502 -2.3305825e-07 2.7009253e-08 1.3564333e-06 -2.0826173e-06 -388.99502 0 1405500 -388.99502 -388.99502 -2.5589913e-09 2.7090267e-08 -1.3338768e-08 -2.1428473e-08 -388.99502 0 1405502 -388.99502 -388.99502 -1.7222213e-09 -2.0527763e-09 5.2625357e-09 -8.3764234e-09 -388.99502 0 Loop time of 0.635167 on 1 procs for 653 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994961124 -388.995018291 -388.995018291 Force two-norm initial, final = 0.113003 1.37225e-11 Force max component initial, final = 0.0834221 1.01488e-11 Final line search alpha, max atom move = 1 1.01488e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55284 | 0.55284 | 0.55284 | 0.0 | 87.04 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 1.76 Comm | 0.017139 | 0.017139 | 0.017139 | 0.0 | 2.70 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.10 Other | | 0.05326 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1405502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405502 -388.99697 -388.99697 -29.378499 -23.753933 -19.396644 -44.984921 -388.99697 0 1405600 -388.99707 -388.99707 2.3724497 -1.8102232 5.3731799 3.5543925 -388.99707 0 1405700 -388.99707 -388.99707 1.0135871 0.19558796 2.1280778 0.71709567 -388.99707 0 1405800 -388.99707 -388.99707 0.93554999 -0.18743689 1.385828 1.6082588 -388.99707 0 1405900 -388.99707 -388.99707 -0.036948428 -0.030547647 -0.019542155 -0.060755482 -388.99707 0 1406000 -388.99707 -388.99707 -0.066491363 -0.067477252 -0.056443884 -0.075552954 -388.99707 0 1406100 -388.99707 -388.99707 -0.020310489 0.031946805 -0.054368617 -0.038509655 -388.99707 0 1406200 -388.99707 -388.99707 -0.035286564 -0.02508915 -0.027245123 -0.05352542 -388.99707 0 1406229 -388.99707 -388.99707 -0.0030466554 -0.0044157848 0.0036715778 -0.0083957593 -388.99707 0 Loop time of 0.718213 on 1 procs for 727 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 = -388.996966629 -388.997070041 -388.997070041 Force two-norm initial, final = 0.0701976 1.34778e-05 Force max component initial, final = 0.0545078 1.0173e-05 Final line search alpha, max atom move = 1 1.0173e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62391 | 0.62391 | 0.62391 | 0.0 | 86.87 Neigh | 0.012509 | 0.012509 | 0.012509 | 0.0 | 1.74 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 2.72 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.10 Other | | 0.06138 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1406229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406229 -388.99913 -388.99913 -96.833723 -105.9627 -29.462316 -155.07616 -388.99913 0 1406300 -388.99983 -388.99983 1.8066975 -5.1534163 9.9993595 0.57414937 -388.99983 0 1406400 -388.99986 -388.99986 -0.28501068 0.15739659 -0.7234463 -0.28898234 -388.99986 0 1406500 -388.99986 -388.99986 -0.46801992 -0.57811023 -1.0207669 0.19481741 -388.99986 0 1406600 -388.99986 -388.99986 -0.15743552 -0.27593471 -1.0766539 0.880282 -388.99986 0 1406700 -388.99986 -388.99986 0.059466795 0.074657367 0.038096928 0.065646089 -388.99986 0 1406800 -388.99986 -388.99986 0.00027101644 -0.0016349791 0.0026897793 -0.00024175089 -388.99986 0 1406900 -388.99986 -388.99986 -7.1216143e-05 4.7193809e-05 -0.00017370218 -8.7140059e-05 -388.99986 0 1406979 -388.99986 -388.99986 2.0333268e-06 2.1085194e-06 2.0309363e-06 1.9605249e-06 -388.99986 0 Loop time of 0.773195 on 1 procs for 750 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999129058 -388.999856933 -388.999856933 Force two-norm initial, final = 0.237425 4.42219e-09 Force max component initial, final = 0.187889 2.55424e-09 Final line search alpha, max atom move = 1 2.55424e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65334 | 0.65334 | 0.65334 | 0.0 | 84.50 Neigh | 0.031721 | 0.031721 | 0.031721 | 0.0 | 4.10 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.98 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.10 Other | | 0.06422 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1406979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406979 -389.00387 -389.00387 -159.2272 -178.67266 -39.164353 -259.8446 -389.00387 0 1407000 -389.00537 -389.00537 25.539378 42.61308 18.273457 15.731596 -389.00537 0 1407100 -389.00574 -389.00574 -2.1029056 -2.4757051 3.7155026 -7.5485143 -389.00574 0 1407200 -389.00576 -389.00576 -0.47390543 -0.56522867 -0.70769704 -0.14879057 -389.00576 0 1407300 -389.00576 -389.00576 0.0074956971 -0.02087969 0.026377358 0.016989423 -389.00576 0 1407400 -389.00576 -389.00576 0.015077999 0.014874226 0.011540492 0.018819279 -389.00576 0 1407500 -389.00576 -389.00576 0.00012780446 0.0001376744 0.0001115746 0.00013416436 -389.00576 0 1407600 -389.00576 -389.00576 1.0937217e-06 1.4212335e-06 9.7508203e-07 8.8484959e-07 -389.00576 0 1407700 -389.00576 -389.00576 -2.8596412e-10 6.487851e-10 -6.134414e-09 4.6277365e-09 -389.00576 0 1407741 -389.00576 -389.00576 5.9262642e-09 8.4585028e-09 3.9146432e-09 5.4056465e-09 -389.00576 0 Loop time of 0.801546 on 1 procs for 762 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003868586 -389.005760045 -389.005760045 Force two-norm initial, final = 0.395383 1.85102e-11 Force max component initial, final = 0.314752 1.02431e-11 Final line search alpha, max atom move = 1 1.02431e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67259 | 0.67259 | 0.67259 | 0.0 | 83.91 Neigh | 0.038664 | 0.038664 | 0.038664 | 0.0 | 4.82 Comm | 0.023112 | 0.023112 | 0.023112 | 0.0 | 2.88 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.09 Other | | 0.06624 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 81 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 : 1407741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407741 -389.01495 -389.01495 -215.32333 -237.76134 -49.67089 -358.53776 -389.01495 0 1407800 -389.01829 -389.01829 7.4973002 7.583305 7.56597 7.3426257 -389.01829 0 1407900 -389.01845 -389.01845 3.3349069 4.847327 2.7682945 2.3890993 -389.01845 0 1408000 -389.01845 -389.01845 0.65584166 1.2778351 0.3588323 0.33085753 -389.01845 0 1408100 -389.01846 -389.01846 1.5473264 1.5418477 1.4405224 1.6596092 -389.01846 0 1408200 -389.01846 -389.01846 -0.32110057 0.022066562 -0.37222518 -0.61314309 -389.01846 0 1408300 -389.01846 -389.01846 -0.60211468 0.18231063 -1.0709699 -0.9176848 -389.01846 0 1408400 -389.01846 -389.01846 -0.11773967 -0.2588164 -0.16512478 0.070722153 -389.01846 0 1408500 -389.01846 -389.01846 -0.0041703798 -0.063473674 -0.019176151 0.070138685 -389.01846 0 1408600 -389.01846 -389.01846 0.044690152 0.039622853 0.023774086 0.070673518 -389.01846 0 1408700 -389.01846 -389.01846 0.0038702866 0.01600855 -0.0010885973 -0.0033090933 -389.01846 0 1408800 -389.01846 -389.01846 8.5272997e-05 -0.0023181351 0.0022872923 0.00028666183 -389.01846 0 1408900 -389.01846 -389.01846 -5.4112104e-07 -6.8061658e-07 -3.971171e-07 -5.4562943e-07 -389.01846 0 1409000 -389.01846 -389.01846 -2.9537114e-09 -1.1331558e-09 1.9891667e-09 -9.7171453e-09 -389.01846 0 1409067 -389.01846 -389.01846 7.3703458e-09 8.8070309e-09 1.1773281e-08 1.5307259e-09 -389.01846 0 Loop time of 1.30723 on 1 procs for 1326 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014951343 -389.018456557 -389.018456557 Force two-norm initial, final = 0.538385 1.93975e-11 Force max component initial, final = 0.434131 1.42457e-11 Final line search alpha, max atom move = 1 1.42457e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 86.73 Neigh | 0.023279 | 0.023279 | 0.023279 | 0.0 | 1.78 Comm | 0.036789 | 0.036789 | 0.036789 | 0.0 | 2.81 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.10 Other | | 0.1119 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1409067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409067 -389.0368 -389.0368 -262.11729 -277.81679 -61.518347 -447.01673 -389.0368 0 1409100 -389.04153 -389.04153 37.374294 22.766115 7.7751122 81.581654 -389.04153 0 1409200 -389.04208 -389.04208 -1.5293282 2.084183 -3.8610773 -2.8110903 -389.04208 0 1409300 -389.04209 -389.04209 -0.013123407 -0.063457536 -0.033409346 0.057496661 -389.04209 0 1409400 -389.04209 -389.04209 -0.0098969552 -0.0087031873 -0.0073933335 -0.013594345 -389.04209 0 1409500 -389.04209 -389.04209 -1.1826236e-06 -2.8820022e-05 2.9664716e-05 -4.3925644e-06 -389.04209 0 1409600 -389.04209 -389.04209 -1.897649e-08 -9.3295153e-08 -5.042196e-08 8.6787642e-08 -389.04209 0 1409700 -389.04209 -389.04209 1.069477e-08 1.6014521e-08 5.1358531e-09 1.0933935e-08 -389.04209 0 1409713 -389.04209 -389.04209 -1.1899929e-08 -1.5922203e-08 -1.5066795e-08 -4.710788e-09 -389.04209 0 Loop time of 0.644131 on 1 procs for 646 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036803634 -389.04209039 -389.04209039 Force two-norm initial, final = 0.658776 2.88874e-11 Force max component initial, final = 0.540974 1.92597e-11 Final line search alpha, max atom move = 1 1.92597e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54723 | 0.54723 | 0.54723 | 0.0 | 84.96 Neigh | 0.024941 | 0.024941 | 0.024941 | 0.0 | 3.87 Comm | 0.01839 | 0.01839 | 0.01839 | 0.0 | 2.86 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.10 Other | | 0.05281 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1409713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409713 -389.07311 -389.07311 -294.57159 -293.02966 -73.840639 -516.84446 -389.07311 0 1409800 -389.07975 -389.07975 -4.6619906 -4.0082278 2.5615934 -12.539337 -389.07975 0 1409900 -389.0798 -389.0798 1.9901646 2.0866144 3.4589668 0.42491243 -389.0798 0 1410000 -389.0798 -389.0798 1.0093646 1.0834722 1.9758407 -0.031219193 -389.0798 0 1410100 -389.0798 -389.0798 0.19191408 -0.15273832 0.96910852 -0.24062797 -389.0798 0 1410200 -389.0798 -389.0798 -0.39213439 0.087270482 -0.50256794 -0.76110571 -389.0798 0 1410300 -389.0798 -389.0798 -0.03770123 -0.14337033 0.046702798 -0.01643616 -389.0798 0 1410400 -389.0798 -389.0798 -0.27139903 -0.39206867 -0.25255735 -0.16957108 -389.0798 0 1410446 -389.0798 -389.0798 0.0061103344 -0.014861832 0.0044320535 0.028760782 -389.0798 0 Loop time of 0.738077 on 1 procs for 733 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073113111 -389.079797541 -389.079797541 Force two-norm initial, final = 0.74457 4.98935e-05 Force max component initial, final = 0.625068 3.47838e-05 Final line search alpha, max atom move = 1 3.47838e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.607 | 0.607 | 0.607 | 0.0 | 82.24 Neigh | 0.049603 | 0.049603 | 0.049603 | 0.0 | 6.72 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.94 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.09 Other | | 0.05895 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410446 -389.1248 -389.1248 -306.00827 -280.01786 -82.980085 -555.02686 -389.1248 0 1410500 -389.1312 -389.1312 -55.706711 -80.321861 -31.760264 -55.038008 -389.1312 0 1410600 -389.13166 -389.13166 -26.877049 -27.983226 -14.078254 -38.569668 -389.13166 0 1410700 -389.13178 -389.13178 -13.181281 -3.6292399 -11.957531 -23.957073 -389.13178 0 1410800 -389.13186 -389.13186 -30.586806 -70.474688 -0.883379 -20.40235 -389.13186 0 1410900 -389.1319 -389.1319 1.4347386 2.8612039 -0.12896378 1.5719757 -389.1319 0 1411000 -389.1319 -389.1319 0.23572598 0.36956157 0.39711788 -0.059501504 -389.1319 0 1411100 -389.1319 -389.1319 0.16387133 0.24065139 0.26209999 -0.011137378 -389.1319 0 1411200 -389.1319 -389.1319 -0.01232441 -0.01368692 -0.011428691 -0.011857618 -389.1319 0 1411300 -389.1319 -389.1319 4.551797e-05 5.6941749e-05 1.1283676e-05 6.8328484e-05 -389.1319 0 1411400 -389.1319 -389.1319 -1.6756001e-07 -7.2804699e-08 9.2509124e-07 -1.3549666e-06 -389.1319 0 1411500 -389.1319 -389.1319 7.4837632e-10 -3.3995418e-09 6.6575666e-09 -1.0128959e-09 -389.1319 0 1411517 -389.1319 -389.1319 1.9825138e-08 2.5696979e-08 1.8694562e-08 1.5083873e-08 -389.1319 0 Loop time of 1.20414 on 1 procs for 1071 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 = -389.124804743 -389.13190052 -389.13190052 Force two-norm initial, final = 0.780372 4.41814e-11 Force max component initial, final = 0.670757 3.10358e-11 Final line search alpha, max atom move = 1 3.10358e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9327 | 0.9327 | 0.9327 | 0.0 | 77.46 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 11.45 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 3.21 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.09 Other | | 0.09358 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 306 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411517 -389.18862 -389.18862 -295.57543 -243.71912 -86.638412 -556.36876 -389.18862 0 1411600 -389.1949 -389.1949 -0.14673135 8.3643256 -12.688369 3.8838495 -389.1949 0 1411700 -389.19503 -389.19503 6.0284235 5.1071814 6.9998293 5.97826 -389.19503 0 1411800 -389.19503 -389.19503 -0.065762343 -0.15572908 0.29524994 -0.33680788 -389.19503 0 1411900 -389.19504 -389.19504 -0.075807451 0.5499512 -0.43980355 -0.33757 -389.19504 0 1412000 -389.19504 -389.19504 0.073243195 0.079223241 0.058160279 0.082346066 -389.19504 0 1412100 -389.19504 -389.19504 -0.0020229793 -0.0089842215 0.00021653785 0.0026987458 -389.19504 0 1412196 -389.19504 -389.19504 -0.0036880412 -0.00088647895 -0.0039945226 -0.0061831222 -389.19504 0 Loop time of 0.70882 on 1 procs for 679 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188616101 -389.195035281 -389.195035281 Force two-norm initial, final = 0.763594 1.42728e-05 Force max component initial, final = 0.671893 7.46775e-06 Final line search alpha, max atom move = 1 7.46775e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58833 | 0.58833 | 0.58833 | 0.0 | 83.00 Neigh | 0.040593 | 0.040593 | 0.040593 | 0.0 | 5.73 Comm | 0.020916 | 0.020916 | 0.020916 | 0.0 | 2.95 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.10 Other | | 0.05814 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412196 -389.25782 -389.25782 -267.38275 -195.00901 -83.820419 -523.31883 -389.25782 0 1412200 -389.25917 -389.25917 -470.09135 -586.6005 -905.51076 81.837196 -389.25917 0 1412300 -389.26283 -389.26283 20.723292 31.421486 4.1476768 26.600712 -389.26283 0 1412400 -389.26286 -389.26286 0.091129715 0.42469668 -0.24241476 0.091107225 -389.26286 0 1412500 -389.26286 -389.26286 -0.025256939 0.32986039 -0.85219172 0.44656052 -389.26286 0 1412600 -389.26286 -389.26286 -0.10177152 -0.0628286 -0.11942987 -0.1230561 -389.26286 0 1412700 -389.26286 -389.26286 0.000796569 -0.000378595 0.0013301445 0.0014381575 -389.26286 0 1412800 -389.26286 -389.26286 -2.7208778e-05 -8.6293287e-05 -4.6406642e-05 5.1073596e-05 -389.26286 0 1412900 -389.26286 -389.26286 1.1634668e-07 -1.3666974e-07 1.6985676e-07 3.1585301e-07 -389.26286 0 1413000 -389.26286 -389.26286 2.3992017e-09 2.0308916e-09 9.9578874e-10 4.1709248e-09 -389.26286 0 1413055 -389.26286 -389.26286 -7.6551915e-09 -1.1025385e-10 -9.856423e-09 -1.2998898e-08 -389.26286 0 Loop time of 0.870658 on 1 procs for 859 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257815398 -389.262861716 -389.262861716 Force two-norm initial, final = 0.702416 2.08939e-11 Force max component initial, final = 0.631569 1.56899e-11 Final line search alpha, max atom move = 1 1.56899e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72768 | 0.72768 | 0.72768 | 0.0 | 83.58 Neigh | 0.045456 | 0.045456 | 0.045456 | 0.0 | 5.22 Comm | 0.025573 | 0.025573 | 0.025573 | 0.0 | 2.94 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.09 Other | | 0.07094 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413055 -389.32425 -389.32425 -226.86052 -143.49499 -74.389301 -462.69727 -389.32425 0 1413100 -389.3273 -389.3273 1.0152611 -30.157381 -17.097687 50.300851 -389.3273 0 1413200 -389.32771 -389.32771 3.713038 11.027955 -0.79748292 0.90864183 -389.32771 0 1413300 -389.32771 -389.32771 0.064504625 -0.64987744 -1.0058916 1.8492829 -389.32771 0 1413400 -389.32771 -389.32771 -0.012896542 -0.047670903 -0.053199349 0.062180624 -389.32771 0 1413500 -389.32771 -389.32771 -0.00025488432 -0.00039902815 -0.00016826672 -0.00019735809 -389.32771 0 1413600 -389.32771 -389.32771 2.8350937e-06 -1.359073e-05 7.7031694e-08 2.2018979e-05 -389.32771 0 1413700 -389.32771 -389.32771 1.2633924e-07 8.2082882e-09 1.9308369e-07 1.7772573e-07 -389.32771 0 1413780 -389.32771 -389.32771 3.3723723e-09 1.0504975e-08 2.5877231e-09 -2.9755813e-09 -389.32771 0 Loop time of 0.776694 on 1 procs for 725 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324245893 -389.32771406 -389.32771406 Force two-norm initial, final = 0.608496 2.52451e-11 Force max component initial, final = 0.558102 1.26644e-11 Final line search alpha, max atom move = 1 1.26644e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64382 | 0.64382 | 0.64382 | 0.0 | 82.89 Neigh | 0.044409 | 0.044409 | 0.044409 | 0.0 | 5.72 Comm | 0.02293 | 0.02293 | 0.02293 | 0.0 | 2.95 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.09 Other | | 0.06467 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 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 : 1413780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413780 -389.38025 -389.38025 -180.5395 -98.689342 -59.664521 -383.26463 -389.38025 0 1413800 -389.38192 -389.38192 -6.0130978 -27.045891 6.636663 2.3699344 -389.38192 0 1413900 -389.38229 -389.38229 4.9972101 -6.0172165 6.2942398 14.714607 -389.38229 0 1414000 -389.3823 -389.3823 0.25454273 1.0855029 -0.43196584 0.11009118 -389.3823 0 1414100 -389.3823 -389.3823 0.76724046 0.90359205 1.2708943 0.12723506 -389.3823 0 1414200 -389.3823 -389.3823 -0.0024451449 0.090530088 -0.0061884524 -0.09167707 -389.3823 0 1414277 -389.3823 -389.3823 -0.0025394095 0.00012997366 -0.004498081 -0.0032501211 -389.3823 0 Loop time of 0.521247 on 1 procs for 497 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380251095 -389.382304336 -389.382304336 Force two-norm initial, final = 0.495086 8.22018e-06 Force max component initial, final = 0.462091 5.42118e-06 Final line search alpha, max atom move = 1 5.42118e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.425 | 0.425 | 0.425 | 0.0 | 81.54 Neigh | 0.037968 | 0.037968 | 0.037968 | 0.0 | 7.28 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.01 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.10 Other | | 0.04195 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 84 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 : 1414277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414277 -389.41995 -389.41995 -133.62149 -66.842639 -41.785186 -292.23664 -389.41995 0 1414300 -389.42074 -389.42074 67.785015 87.991088 65.06897 50.294985 -389.42074 0 1414400 -389.42094 -389.42094 -6.9412065 -9.1030622 -5.7796128 -5.9409446 -389.42094 0 1414500 -389.42094 -389.42094 -0.45728077 -0.34716679 -0.16298119 -0.86169435 -389.42094 0 1414600 -389.42094 -389.42094 -0.088700595 0.00812449 -0.0018835901 -0.27234269 -389.42094 0 1414700 -389.42094 -389.42094 -0.029546372 -0.26088445 -0.041561096 0.21380643 -389.42094 0 1414800 -389.42094 -389.42094 0.0024994864 0.0020379584 0.0025307889 0.0029297119 -389.42094 0 1414900 -389.42094 -389.42094 -0.00018580394 -0.00020286893 -0.00014564382 -0.00020889908 -389.42094 0 1415000 -389.42094 -389.42094 -1.0267981e-06 -2.2444008e-05 1.70534e-05 2.3102136e-06 -389.42094 0 1415100 -389.42094 -389.42094 -2.2456593e-09 -4.5508547e-11 -2.9669263e-09 -3.724543e-09 -389.42094 0 1415103 -389.42094 -389.42094 -4.0728992e-09 -2.666301e-09 -7.5349928e-09 -2.0174038e-09 -389.42094 0 Loop time of 0.838876 on 1 procs for 826 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419952239 -389.420936827 -389.420936827 Force two-norm initial, final = 0.372093 1.05863e-11 Force max component initial, final = 0.352227 9.07931e-12 Final line search alpha, max atom move = 1 9.07931e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70744 | 0.70744 | 0.70744 | 0.0 | 84.33 Neigh | 0.034881 | 0.034881 | 0.034881 | 0.0 | 4.16 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 2.91 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.09 Other | | 0.07115 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 82 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 : 1415103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415103 -389.43973 -389.43973 -85.550854 -43.268594 -23.037708 -190.34626 -389.43973 0 1415200 -389.44004 -389.44004 -0.3550839 -0.11773459 -0.51108009 -0.43643701 -389.44004 0 1415300 -389.44004 -389.44004 0.083214572 0.072093093 -0.17148041 0.34903103 -389.44004 0 1415400 -389.44004 -389.44004 0.2500426 0.22326661 0.25957328 0.2672879 -389.44004 0 1415500 -389.44004 -389.44004 0.015924449 0.0099440428 0.015709952 0.022119353 -389.44004 0 1415600 -389.44004 -389.44004 0.0053651451 -0.023908295 0.018118603 0.021885127 -389.44004 0 1415700 -389.44004 -389.44004 0.00018972751 0.00020811922 9.7740479e-05 0.00026332282 -389.44004 0 1415800 -389.44004 -389.44004 0.00032393387 0.00040909771 0.00032871464 0.00023398927 -389.44004 0 1415900 -389.44004 -389.44004 2.6745498e-08 2.8797244e-08 2.4009308e-08 2.7429943e-08 -389.44004 0 1415915 -389.44004 -389.44004 -4.0772738e-09 -1.4191248e-08 1.0113919e-08 -8.1544929e-09 -389.44004 0 Loop time of 0.827535 on 1 procs for 812 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439733417 -389.440040938 -389.440040938 Force two-norm initial, final = 0.239415 6.68686e-11 Force max component initial, final = 0.229368 1.70973e-11 Final line search alpha, max atom move = 1 1.70973e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70756 | 0.70756 | 0.70756 | 0.0 | 85.50 Neigh | 0.025547 | 0.025547 | 0.025547 | 0.0 | 3.09 Comm | 0.023263 | 0.023263 | 0.023263 | 0.0 | 2.81 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.09 Other | | 0.07024 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1415915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415915 -389.43826 -389.43826 -36.152083 -19.745806 -5.7644914 -82.945951 -389.43826 0 1416000 -389.43829 -389.43829 -0.6349134 -2.8140604 0.34754057 0.56177967 -389.43829 0 1416100 -389.4383 -389.4383 0.024395311 -1.093881 0.39091289 0.77615407 -389.4383 0 1416200 -389.4383 -389.4383 0.33594639 0.47324621 -0.35394441 0.88853737 -389.4383 0 1416300 -389.4383 -389.4383 0.37616821 0.28399648 0.52309019 0.32141795 -389.4383 0 1416400 -389.4383 -389.4383 0.00045002844 0.0020650196 -0.0021811535 0.0014662192 -389.4383 0 1416500 -389.4383 -389.4383 0.00036122229 0.00041225549 0.00035539809 0.00031601327 -389.4383 0 1416600 -389.4383 -389.4383 1.6775048e-07 2.5805435e-07 8.0657892e-08 1.645392e-07 -389.4383 0 1416700 -389.4383 -389.4383 -6.8542484e-08 -5.7369282e-08 -9.7348366e-08 -5.0909805e-08 -389.4383 0 1416789 -389.4383 -389.4383 1.4885403e-09 4.9796681e-09 1.091277e-09 -1.6053242e-09 -389.4383 0 Loop time of 0.832129 on 1 procs for 874 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438258575 -389.438296669 -389.438296669 Force two-norm initial, final = 0.103851 7.97791e-12 Force max component initial, final = 0.0999366 5.99931e-12 Final line search alpha, max atom move = 1 5.99931e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71533 | 0.71533 | 0.71533 | 0.0 | 85.96 Neigh | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.80 Comm | 0.023457 | 0.023457 | 0.023457 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.10 Other | | 0.06908 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1416789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416789 -389.41664 -389.41664 12.531629 5.7888795 8.5449565 23.26105 -389.41664 0 1416800 -389.41678 -389.41678 -5.5938154 -4.565329 12.271985 -24.488102 -389.41678 0 1416900 -389.41679 -389.41679 1.9855726 3.2481932 2.4886777 0.21984681 -389.41679 0 1417000 -389.41679 -389.41679 0.27042728 0.25362922 0.27261108 0.28504154 -389.41679 0 1417100 -389.41679 -389.41679 0.19258584 0.12691414 0.065817241 0.38502613 -389.41679 0 1417200 -389.41679 -389.41679 0.022551503 0.013669372 0.037312995 0.016672143 -389.41679 0 1417257 -389.41679 -389.41679 -5.024687e-05 -0.00082781048 -0.00075711463 0.0014341845 -389.41679 0 Loop time of 0.475179 on 1 procs for 468 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 = -389.416643826 -389.416788178 -389.416788178 Force two-norm initial, final = 0.0537012 2.8364e-06 Force max component initial, final = 0.0280244 1.72786e-06 Final line search alpha, max atom move = 1 1.72786e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41211 | 0.41211 | 0.41211 | 0.0 | 86.73 Neigh | 0.0083513 | 0.0083513 | 0.0083513 | 0.0 | 1.76 Comm | 0.013199 | 0.013199 | 0.013199 | 0.0 | 2.78 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.10 Other | | 0.04094 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1417257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417257 -389.37822 -389.37822 61.03155 38.210273 19.759585 125.12479 -389.37822 0 1417300 -389.37876 -389.37876 -0.31978309 -2.0804433 6.3742301 -5.2531361 -389.37876 0 1417400 -389.37878 -389.37878 0.49379386 0.43150946 0.23514595 0.81472615 -389.37878 0 1417500 -389.37878 -389.37878 0.35320478 0.63603348 0.56985246 -0.14627161 -389.37878 0 1417600 -389.37878 -389.37878 0.16121624 0.368647 0.11535588 -0.00035416026 -389.37878 0 1417700 -389.37878 -389.37878 0.065963032 0.068050205 0.07159972 0.05823917 -389.37878 0 1417800 -389.37878 -389.37878 -0.0039338581 -0.004879306 -0.0033989419 -0.0035233263 -389.37878 0 1417900 -389.37878 -389.37878 6.5077574e-05 6.2273115e-05 7.1313987e-05 6.1645621e-05 -389.37878 0 1418000 -389.37878 -389.37878 5.9785601e-07 6.4144707e-07 5.8518082e-07 5.6694015e-07 -389.37878 0 1418100 -389.37878 -389.37878 -1.2956578e-08 -9.1556314e-09 -1.6402814e-08 -1.3311288e-08 -389.37878 0 1418115 -389.37878 -389.37878 5.6566585e-08 5.6627956e-08 3.7562873e-08 7.5508927e-08 -389.37878 0 Loop time of 0.845581 on 1 procs for 858 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.378218432 -389.378777015 -389.378777015 Force two-norm initial, final = 0.17631 1.25444e-10 Force max component initial, final = 0.150752 9.097e-11 Final line search alpha, max atom move = 1 9.097e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73295 | 0.73295 | 0.73295 | 0.0 | 86.68 Neigh | 0.018619 | 0.018619 | 0.018619 | 0.0 | 2.20 Comm | 0.023499 | 0.023499 | 0.023499 | 0.0 | 2.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.06954 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1418115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418115 -389.32794 -389.32794 107.96659 77.592215 27.728368 218.57918 -389.32794 0 1418200 -389.32911 -389.32911 -30.875127 -37.706686 -58.050286 3.1315903 -389.32911 0 1418300 -389.32914 -389.32914 0.24247797 0.4503442 0.35531246 -0.078222757 -389.32914 0 1418400 -389.32914 -389.32914 0.17288 0.17934265 0.14512053 0.19417683 -389.32914 0 1418500 -389.32914 -389.32914 0.18432401 0.22051718 0.12769216 0.20476269 -389.32914 0 1418600 -389.32914 -389.32914 0.028950491 0.042247139 0.033303543 0.011300791 -389.32914 0 1418700 -389.32914 -389.32914 0.03687267 0.065778427 0.018299256 0.026540329 -389.32914 0 1418800 -389.32914 -389.32914 0.032152295 0.097772755 -0.023430593 0.022114723 -389.32914 0 1418900 -389.32914 -389.32914 -3.3477694e-05 -3.1636977e-05 -3.4977427e-05 -3.3818679e-05 -389.32914 0 1419000 -389.32914 -389.32914 -5.7883197e-07 -9.3100189e-07 -3.8244914e-07 -4.2304488e-07 -389.32914 0 1419100 -389.32914 -389.32914 -8.6012299e-09 -1.7262565e-08 -1.0373106e-08 1.8319808e-09 -389.32914 0 1419174 -389.32914 -389.32914 1.8449798e-09 1.0649747e-08 -7.8888826e-09 2.7740752e-09 -389.32914 0 Loop time of 1.06789 on 1 procs for 1059 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 = -389.327944997 -389.329135872 -389.329135872 Force two-norm initial, final = 0.299078 1.70094e-11 Force max component initial, final = 0.263378 1.28352e-11 Final line search alpha, max atom move = 1 1.28352e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91948 | 0.91948 | 0.91948 | 0.0 | 86.10 Neigh | 0.026541 | 0.026541 | 0.026541 | 0.0 | 2.49 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 2.88 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.10 Other | | 0.0898 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1419174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419174 -389.27183 -389.27183 149.66719 118.58016 32.138882 298.28252 -389.27183 0 1419200 -389.27355 -389.27355 -14.300619 -9.582651 -56.950803 23.631597 -389.27355 0 1419300 -389.27374 -389.27374 -0.80997056 0.64250909 -1.9577246 -1.1146962 -389.27374 0 1419400 -389.27374 -389.27374 -0.020194794 0.015981998 -0.11417866 0.037612278 -389.27374 0 1419500 -389.27374 -389.27374 0.079945763 0.074275138 0.11442087 0.051141281 -389.27374 0 1419600 -389.27374 -389.27374 0.00033302856 0.00033899078 0.00050566276 0.00015443213 -389.27374 0 1419700 -389.27374 -389.27374 9.3539696e-06 5.6159411e-06 2.2704021e-05 -2.5805373e-07 -389.27374 0 1419777 -389.27374 -389.27374 1.2056932e-08 -5.7940255e-09 1.3600173e-08 2.8364648e-08 -389.27374 0 Loop time of 0.626431 on 1 procs for 603 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.271828844 -389.273742467 -389.273742467 Force two-norm initial, final = 0.40671 9.66109e-11 Force max component initial, final = 0.359491 3.41818e-11 Final line search alpha, max atom move = 1 3.41818e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52652 | 0.52652 | 0.52652 | 0.0 | 84.05 Neigh | 0.028349 | 0.028349 | 0.028349 | 0.0 | 4.53 Comm | 0.018718 | 0.018718 | 0.018718 | 0.0 | 2.99 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.10 Other | | 0.05211 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1419777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419777 -389.32278 -389.32278 -175.72615 -67.761615 -110.05699 -349.35983 -389.32278 0 1419800 -389.32438 -389.32438 36.276676 39.690347 88.51861 -19.378928 -389.32438 0 1419900 -389.32473 -389.32473 -1.2806653 12.136389 -8.287714 -7.6906709 -389.32473 0 1420000 -389.32473 -389.32473 -0.1975404 -0.85803173 -0.31868539 0.58409592 -389.32473 0 1420100 -389.32473 -389.32473 0.0038104282 0.0015051634 -0.012401266 0.022327387 -389.32473 0 1420200 -389.32473 -389.32473 0.00085186874 0.00089429837 0.0020615088 -0.0004002009 -389.32473 0 1420300 -389.32473 -389.32473 7.9164409e-06 1.1738503e-05 1.5200121e-06 1.0490807e-05 -389.32473 0 1420400 -389.32473 -389.32473 1.0752396e-07 1.1273678e-07 1.131308e-07 9.67043e-08 -389.32473 0 1420427 -389.32473 -389.32473 -8.712574e-09 -3.1035378e-08 5.5557457e-08 -5.0659801e-08 -389.32473 0 Loop time of 0.637312 on 1 procs for 650 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322783853 -389.324732558 -389.324732558 Force two-norm initial, final = 0.46219 9.86543e-11 Force max component initial, final = 0.421174 6.69534e-11 Final line search alpha, max atom move = 1 6.69534e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53867 | 0.53867 | 0.53867 | 0.0 | 84.52 Neigh | 0.028651 | 0.028651 | 0.028651 | 0.0 | 4.50 Comm | 0.01823 | 0.01823 | 0.01823 | 0.0 | 2.86 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.09 Other | | 0.05106 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1420427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420427 -389.26881 -389.26881 166.66857 134.99786 31.250104 333.75776 -389.26881 0 1420500 -389.27068 -389.27068 -9.0275036 -19.444135 5.7360228 -13.374399 -389.27068 0 1420600 -389.27081 -389.27081 -0.58063541 -1.1748042 -0.64658106 0.079479023 -389.27081 0 1420700 -389.27081 -389.27081 -0.56136152 -0.062938352 -1.2276131 -0.39353312 -389.27081 0 1420800 -389.27081 -389.27081 0.29222973 0.34097536 0.26597382 0.26974002 -389.27081 0 1420900 -389.27081 -389.27081 0.0019354145 0.00010054633 0.0028220196 0.0028836776 -389.27081 0 1420946 -389.27081 -389.27081 -0.00068456669 -0.00087721394 -0.00059489168 -0.00058159446 -389.27081 0 Loop time of 0.546335 on 1 procs for 519 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268812781 -389.270813333 -389.270813333 Force two-norm initial, final = 0.450664 1.45808e-06 Force max component initial, final = 0.402234 1.05746e-06 Final line search alpha, max atom move = 1 1.05746e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45897 | 0.45897 | 0.45897 | 0.0 | 84.01 Neigh | 0.025677 | 0.025677 | 0.025677 | 0.0 | 4.70 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 2.86 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.10 Other | | 0.04544 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1420946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420946 -389.21815 -389.21815 188.4081 161.43899 30.296512 373.4888 -389.21815 0 1421000 -389.22039 -389.22039 -5.0418475 -11.939046 4.4796158 -7.6661123 -389.22039 0 1421100 -389.22052 -389.22052 3.4214615 0.97569708 5.2456496 4.043038 -389.22052 0 1421200 -389.22052 -389.22052 -0.082643825 -0.14000834 -0.065491324 -0.042431807 -389.22052 0 1421300 -389.22052 -389.22052 -0.085913158 -0.11891167 -0.06592903 -0.072898776 -389.22052 0 1421400 -389.22052 -389.22052 3.8801362e-05 0.00017934193 -0.00032198891 0.00025905107 -389.22052 0 1421500 -389.22052 -389.22052 2.103518e-06 3.8821574e-05 -7.8845996e-05 4.6334976e-05 -389.22052 0 1421600 -389.22052 -389.22052 3.7863335e-08 5.0349562e-07 -1.0824656e-06 6.9255996e-07 -389.22052 0 1421700 -389.22052 -389.22052 5.4230147e-09 3.4738694e-08 -2.6398289e-08 7.9286384e-09 -389.22052 0 1421751 -389.22052 -389.22052 -1.724508e-09 6.4992984e-10 5.3089696e-11 -5.8765436e-09 -389.22052 0 Loop time of 0.827988 on 1 procs for 805 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218149269 -389.220517541 -389.220517541 Force two-norm initial, final = 0.505704 1.05264e-11 Force max component initial, final = 0.450261 7.08364e-12 Final line search alpha, max atom move = 1 7.08364e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70213 | 0.70213 | 0.70213 | 0.0 | 84.80 Neigh | 0.031148 | 0.031148 | 0.031148 | 0.0 | 3.76 Comm | 0.023717 | 0.023717 | 0.023717 | 0.0 | 2.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.09 Other | | 0.07004 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 70 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 : 1421751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421751 -389.17571 -389.17571 195.73322 174.41278 27.71229 385.07459 -389.17571 0 1421800 -389.1778 -389.1778 11.052203 8.6221218 38.857625 -14.323139 -389.1778 0 1421900 -389.17809 -389.17809 -0.022020217 0.16399121 -0.51705703 0.28700517 -389.17809 0 1422000 -389.17809 -389.17809 -0.75175727 -0.32141919 -0.60161518 -1.3322374 -389.17809 0 1422100 -389.17809 -389.17809 -0.69609028 -0.99409112 0.13943643 -1.2336162 -389.17809 0 1422200 -389.17809 -389.17809 -0.062933562 -0.056164466 -0.084798419 -0.047837801 -389.17809 0 1422300 -389.17809 -389.17809 0.010098961 0.019824602 0.018573335 -0.0081010533 -389.17809 0 1422400 -389.17809 -389.17809 0.0051752745 0.0072635811 0.0063843306 0.0018779119 -389.17809 0 1422500 -389.17809 -389.17809 -0.0011336387 0.0017970373 -0.007016522 0.0018185687 -389.17809 0 1422600 -389.17809 -389.17809 -8.0553253e-06 -9.3832941e-06 -3.4274677e-06 -1.1355214e-05 -389.17809 0 1422700 -389.17809 -389.17809 -1.1234107e-07 3.7472403e-08 1.1742406e-07 -4.9191969e-07 -389.17809 0 1422800 -389.17809 -389.17809 3.2990091e-09 1.9174327e-09 2.4208499e-09 5.5587447e-09 -389.17809 0 1422846 -389.17809 -389.17809 2.8790107e-09 4.6802808e-09 5.9572371e-09 -2.0004858e-09 -389.17809 0 Loop time of 1.08672 on 1 procs for 1095 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.175707033 -389.178093846 -389.178093846 Force two-norm initial, final = 0.522514 9.62243e-12 Force max component initial, final = 0.464405 7.18929e-12 Final line search alpha, max atom move = 1 7.18929e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93097 | 0.93097 | 0.93097 | 0.0 | 85.67 Neigh | 0.03414 | 0.03414 | 0.03414 | 0.0 | 3.14 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 2.80 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0014093 | 0.0014093 | 0.0014093 | 0.0 | 0.13 Other | | 0.08955 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1422846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422846 -389.14401 -389.14401 186.44328 169.06407 24.555131 365.71065 -389.14401 0 1422900 -389.14581 -389.14581 -4.8928231 14.210182 16.500026 -45.388678 -389.14581 0 1423000 -389.146 -389.146 1.2841047 2.3131184 1.0167033 0.5224925 -389.146 0 1423100 -389.146 -389.146 1.6670895 1.0209261 1.5979201 2.3824224 -389.146 0 1423200 -389.14601 -389.14601 -2.0914122 0.10306011 -1.6282738 -4.7490231 -389.14601 0 1423300 -389.14601 -389.14601 -0.02831469 -0.033273523 -0.024984728 -0.026685819 -389.14601 0 1423400 -389.14601 -389.14601 -0.0011429122 -0.020082431 -0.0079448092 0.024598503 -389.14601 0 1423500 -389.14601 -389.14601 -0.00076316129 -0.0013778879 -0.00043803962 -0.00047355631 -389.14601 0 1423600 -389.14601 -389.14601 1.861196e-05 6.4003364e-05 -2.5685973e-05 1.7518489e-05 -389.14601 0 1423689 -389.14601 -389.14601 -6.7573401e-09 -7.566339e-09 -2.3048976e-08 1.0343295e-08 -389.14601 0 Loop time of 0.853959 on 1 procs for 843 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144006748 -389.146006202 -389.146006202 Force two-norm initial, final = 0.495741 3.27757e-11 Force max component initial, final = 0.441234 2.78269e-11 Final line search alpha, max atom move = 1 2.78269e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72476 | 0.72476 | 0.72476 | 0.0 | 84.87 Neigh | 0.032531 | 0.032531 | 0.032531 | 0.0 | 3.81 Comm | 0.024027 | 0.024027 | 0.024027 | 0.0 | 2.81 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.07169 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 71 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 : 1423689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423689 -389.12357 -389.12357 159.62193 142.00244 21.332228 315.53113 -389.12357 0 1423700 -389.12438 -389.12438 114.04151 91.568221 55.465194 195.09111 -389.12438 0 1423800 -389.12488 -389.12488 1.3064156 2.5542189 1.8211375 -0.45610959 -389.12488 0 1423900 -389.12489 -389.12489 0.067775612 -0.1845206 0.093893109 0.29395433 -389.12489 0 1424000 -389.12489 -389.12489 0.092660659 0.10837156 0.089584545 0.080025877 -389.12489 0 1424100 -389.12489 -389.12489 1.9845336e-05 -0.00079488367 -0.00015142763 0.0010058473 -389.12489 0 1424200 -389.12489 -389.12489 9.4154803e-06 1.0067791e-05 1.0009652e-05 8.1689982e-06 -389.12489 0 1424250 -389.12489 -389.12489 2.6757655e-08 -3.0774291e-08 1.2053256e-07 -9.4853041e-09 -389.12489 0 Loop time of 0.587239 on 1 procs for 561 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123573584 -389.124888683 -389.124888683 Force two-norm initial, final = 0.42402 1.53311e-10 Force max component initial, final = 0.380845 1.45563e-10 Final line search alpha, max atom move = 1 1.45563e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49809 | 0.49809 | 0.49809 | 0.0 | 84.82 Neigh | 0.022531 | 0.022531 | 0.022531 | 0.0 | 3.84 Comm | 0.016749 | 0.016749 | 0.016749 | 0.0 | 2.85 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.04922 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1424250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424250 -389.1135 -389.1135 118.8003 95.399205 18.594959 242.40674 -389.1135 0 1424300 -389.11406 -389.11406 -21.343289 22.915806 -47.804822 -39.14085 -389.11406 0 1424400 -389.11412 -389.11412 -5.5244674 -3.6733688 -8.0594362 -4.8405972 -389.11412 0 1424500 -389.11412 -389.11412 -0.27323202 -1.0899204 0.25703593 0.013188394 -389.11412 0 1424600 -389.11412 -389.11412 -0.057520863 -0.07359296 -0.13037334 0.031403706 -389.11412 0 1424700 -389.11412 -389.11412 -0.013900717 -0.0089609934 -0.017435444 -0.015305714 -389.11412 0 1424800 -389.11412 -389.11412 1.2386702e-05 1.1013458e-05 1.9645113e-05 6.501535e-06 -389.11412 0 1424873 -389.11412 -389.11412 -9.1027008e-06 -9.5796985e-06 -8.5739931e-06 -9.1544108e-06 -389.11412 0 Loop time of 0.618144 on 1 procs for 623 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11350237 -389.114116516 -389.114116516 Force two-norm initial, final = 0.31794 1.91021e-08 Force max component initial, final = 0.292685 1.15687e-08 Final line search alpha, max atom move = 1 1.15687e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52381 | 0.52381 | 0.52381 | 0.0 | 84.74 Neigh | 0.025265 | 0.025265 | 0.025265 | 0.0 | 4.09 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 2.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.09 Other | | 0.05058 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1424873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424873 -389.11254 -389.11254 69.673158 35.801955 16.520334 156.69718 -389.11254 0 1424900 -389.11266 -389.11266 -1.018679 1.5004821 -3.1976456 -1.3588736 -389.11266 0 1425000 -389.1127 -389.1127 -1.7472867 -0.088846282 -1.6452678 -3.5077461 -389.1127 0 1425100 -389.1127 -389.1127 -2.4377951 -0.96285026 -0.50714895 -5.8433862 -389.1127 0 1425200 -389.1127 -389.1127 -1.2167025 -1.7206106 -1.1219268 -0.80757009 -389.1127 0 1425300 -389.1127 -389.1127 0.019924483 0.09575866 -0.094450728 0.058465516 -389.1127 0 1425400 -389.1127 -389.1127 0.0004768827 0.0018202632 8.1677679e-05 -0.0004712928 -389.1127 0 1425500 -389.1127 -389.1127 -3.4026484e-07 2.696228e-07 1.8844833e-06 -3.1749006e-06 -389.1127 0 1425561 -389.1127 -389.1127 5.45208e-07 2.4573001e-07 7.1387073e-07 6.7602326e-07 -389.1127 0 Loop time of 0.689348 on 1 procs for 688 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112541976 -389.11270126 -389.11270126 Force two-norm initial, final = 0.195914 1.51574e-09 Force max component initial, final = 0.189245 8.62319e-10 Final line search alpha, max atom move = 1 8.62319e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5907 | 0.5907 | 0.5907 | 0.0 | 85.69 Neigh | 0.021376 | 0.021376 | 0.021376 | 0.0 | 3.10 Comm | 0.019112 | 0.019112 | 0.019112 | 0.0 | 2.77 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.25 Other | | 0.05631 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1425561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425561 -389.11984 -389.11984 18.969573 -26.107019 16.535268 66.480471 -389.11984 0 1425600 -389.11991 -389.11991 1.1293397 0.4448558 0.39801612 2.5451471 -389.11991 0 1425700 -389.11991 -389.11991 0.076034719 0.10432087 0.086957048 0.036826243 -389.11991 0 1425800 -389.11991 -389.11991 0.019787311 -0.025183521 0.010830197 0.073715256 -389.11991 0 1425900 -389.11991 -389.11991 0.0052922602 0.0036441168 0.0024515005 0.0097811634 -389.11991 0 1426000 -389.11991 -389.11991 7.7144165e-06 4.9649118e-05 -4.0054709e-05 1.354884e-05 -389.11991 0 1426100 -389.11991 -389.11991 8.8892728e-09 5.236165e-09 2.5290194e-08 -3.8585407e-09 -389.11991 0 1426200 -389.11991 -389.11991 1.4615266e-09 2.4395823e-09 -1.2513201e-09 3.1963177e-09 -389.11991 0 1426206 -389.11991 -389.11991 1.171418e-08 1.4743165e-08 6.4797909e-09 1.3919583e-08 -389.11991 0 Loop time of 0.629093 on 1 procs for 645 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119841219 -389.119914975 -389.119914975 Force two-norm initial, final = 0.0935427 2.74941e-11 Force max component initial, final = 0.0802996 1.78092e-11 Final line search alpha, max atom move = 1 1.78092e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55269 | 0.55269 | 0.55269 | 0.0 | 87.85 Neigh | 0.0068266 | 0.0068266 | 0.0068266 | 0.0 | 1.09 Comm | 0.016835 | 0.016835 | 0.016835 | 0.0 | 2.68 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.09 Other | | 0.05203 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1426206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426206 -389.13511 -389.13511 -28.748042 -82.496723 18.080289 -21.827694 -389.13511 0 1426300 -389.13543 -389.13543 -4.3539396 -6.146866 -1.8522983 -5.0626546 -389.13543 0 1426400 -389.13543 -389.13543 -2.3783924 -1.9229346 -4.7543473 -0.4578952 -389.13543 0 1426500 -389.13543 -389.13543 -1.1803951 -0.25652735 -2.0267692 -1.2578888 -389.13543 0 1426600 -389.13544 -389.13544 0.60559625 0.30507401 0.71686549 0.79484924 -389.13544 0 1426700 -389.13544 -389.13544 -0.21964681 -0.23701809 -0.21221922 -0.20970313 -389.13544 0 1426703 -389.13544 -389.13544 -0.12271154 -0.1219919 -0.086601422 -0.15954129 -389.13544 0 Loop time of 0.50787 on 1 procs for 497 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135107327 -389.135435372 -389.135435372 Force two-norm initial, final = 0.119287 0.00026967 Force max component initial, final = 0.0996463 0.000192698 Final line search alpha, max atom move = 1 0.000192698 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44362 | 0.44362 | 0.44362 | 0.0 | 87.35 Neigh | 0.0064907 | 0.0064907 | 0.0064907 | 0.0 | 1.28 Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 2.71 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.03 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.09 Other | | 0.04338 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 14 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 : 1426703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426703 -389.1583 -389.1583 -70.919302 -128.69958 19.322965 -103.38129 -389.1583 0 1426800 -389.15908 -389.15908 0.2386828 1.5275573 -1.0232983 0.21178942 -389.15908 0 1426900 -389.15908 -389.15908 0.02031718 0.048047696 0.035034709 -0.022130864 -389.15908 0 1427000 -389.15908 -389.15908 0.0091169274 0.0075539502 0.0096494567 0.010147375 -389.15908 0 1427100 -389.15908 -389.15908 0.00062617366 0.00060942384 0.0006375473 0.00063154985 -389.15908 0 1427200 -389.15908 -389.15908 9.5494659e-08 6.3804644e-08 1.3560954e-07 8.7069796e-08 -389.15908 0 1427294 -389.15908 -389.15908 -1.4098133e-09 -5.2197448e-09 -6.0215717e-09 7.0118768e-09 -389.15908 0 Loop time of 0.591086 on 1 procs for 591 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 = -389.158297855 -389.159083092 -389.159083092 Force two-norm initial, final = 0.215693 1.31942e-11 Force max component initial, final = 0.155439 8.4684e-12 Final line search alpha, max atom move = 1 8.4684e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51633 | 0.51633 | 0.51633 | 0.0 | 87.35 Neigh | 0.0072465 | 0.0072465 | 0.0072465 | 0.0 | 1.23 Comm | 0.01624 | 0.01624 | 0.01624 | 0.0 | 2.75 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.05061 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1427294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427294 -389.18907 -389.18907 -104.43133 -160.12088 19.374214 -172.54732 -389.18907 0 1427300 -389.1899 -389.1899 15.165865 23.100128 7.9601512 14.437316 -389.1899 0 1427400 -389.19032 -389.19032 0.31404954 0.27880098 0.20668902 0.45665862 -389.19032 0 1427500 -389.19032 -389.19032 -0.15009887 0.25978447 -0.30608166 -0.40399942 -389.19032 0 1427600 -389.19032 -389.19032 -0.34060155 -0.3640999 -0.31593847 -0.34176629 -389.19032 0 1427700 -389.19032 -389.19032 -0.044558356 0.059432418 -0.096134747 -0.09697274 -389.19032 0 1427800 -389.19032 -389.19032 2.2682916e-05 -4.3634823e-05 4.3768741e-05 6.791483e-05 -389.19032 0 1427853 -389.19032 -389.19032 6.4886601e-07 3.2146991e-06 -5.3139937e-07 -7.3670173e-07 -389.19032 0 Loop time of 0.575505 on 1 procs for 559 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18906772 -389.190323781 -389.190323781 Force two-norm initial, final = 0.300965 4.51468e-09 Force max component initial, final = 0.208358 3.8817e-09 Final line search alpha, max atom move = 1 3.8817e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49714 | 0.49714 | 0.49714 | 0.0 | 86.38 Neigh | 0.012969 | 0.012969 | 0.012969 | 0.0 | 2.25 Comm | 0.015737 | 0.015737 | 0.015737 | 0.0 | 2.73 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.10 Other | | 0.04897 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1427853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427853 -389.2262 -389.2262 -126.07955 -172.7249 17.709628 -223.22339 -389.2262 0 1427900 -389.22771 -389.22771 7.8079053 6.5276564 7.0313947 9.8646649 -389.22771 0 1428000 -389.22776 -389.22776 1.6409338 1.3445305 1.9720158 1.6062552 -389.22776 0 1428100 -389.22776 -389.22776 0.239622 0.2339578 0.44814433 0.036763863 -389.22776 0 1428200 -389.22776 -389.22776 0.063233858 0.15664663 -0.22400064 0.25705558 -389.22776 0 1428300 -389.22776 -389.22776 0.00015089913 0.00040332825 0.00090846023 -0.0008590911 -389.22776 0 1428400 -389.22776 -389.22776 -1.728919e-06 0.00041563463 -0.00022664111 -0.00019418028 -389.22776 0 1428500 -389.22776 -389.22776 3.9664537e-06 1.2721246e-05 5.6856305e-06 -6.5075154e-06 -389.22776 0 1428600 -389.22776 -389.22776 3.5191198e-07 -1.3959793e-06 -8.2632647e-07 3.2780417e-06 -389.22776 0 1428660 -389.22776 -389.22776 1.0240621e-09 -7.4087814e-09 4.9980015e-09 5.4829663e-09 -389.22776 0 Loop time of 0.82465 on 1 procs for 807 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.226197865 -389.22775552 -389.22775552 Force two-norm initial, final = 0.357341 1.71235e-11 Force max component initial, final = 0.269486 8.94343e-12 Final line search alpha, max atom move = 1 8.94343e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71661 | 0.71661 | 0.71661 | 0.0 | 86.90 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 1.83 Comm | 0.022188 | 0.022188 | 0.022188 | 0.0 | 2.69 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.10 Other | | 0.06974 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1428660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428660 -389.26721 -389.26721 -134.36356 -166.1162 14.989282 -251.96377 -389.26721 0 1428700 -389.26871 -389.26871 10.162533 17.387108 -3.9685413 17.069034 -389.26871 0 1428800 -389.26879 -389.26879 5.1299013 8.1347817 3.9269526 3.3279697 -389.26879 0 1428900 -389.2688 -389.2688 1.3493797 2.540763 0.98152337 0.52585277 -389.2688 0 1429000 -389.2688 -389.2688 0.67346236 0.56393714 0.8847523 0.57169763 -389.2688 0 1429100 -389.2688 -389.2688 0.062264773 0.16946198 -0.46553308 0.48286542 -389.2688 0 1429200 -389.2688 -389.2688 0.011633754 0.014772616 0.010283495 0.0098451506 -389.2688 0 1429300 -389.2688 -389.2688 0.00020296941 0.00028250287 -6.80639e-05 0.00039446927 -389.2688 0 1429336 -389.2688 -389.2688 8.211152e-06 -1.1250382e-05 1.3506488e-05 2.2377349e-05 -389.2688 0 Loop time of 0.712178 on 1 procs for 676 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267208912 -389.268799683 -389.268799683 Force two-norm initial, final = 0.379769 1.57725e-07 Force max component initial, final = 0.304099 3.51454e-08 Final line search alpha, max atom move = 1 3.51454e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6069 | 0.6069 | 0.6069 | 0.0 | 85.22 Neigh | 0.023959 | 0.023959 | 0.023959 | 0.0 | 3.36 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 2.77 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.09 Other | | 0.06075 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1429336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429336 -389.30834 -389.30834 -129.28634 -143.60523 12.896001 -257.14981 -389.30834 0 1429400 -389.30967 -389.30967 -4.573262 -15.685034 7.3519633 -5.3867151 -389.30967 0 1429500 -389.3097 -389.3097 -0.14578419 0.047302866 0.39853862 -0.88319405 -389.3097 0 1429600 -389.3097 -389.3097 0.23997197 0.090641834 0.15881911 0.47045495 -389.3097 0 1429700 -389.3097 -389.3097 -0.07713598 -0.11313003 0.0036655481 -0.12194345 -389.3097 0 1429800 -389.3097 -389.3097 6.175706e-05 0.00066839493 -0.00098046763 0.00049734388 -389.3097 0 1429804 -389.3097 -389.3097 -0.0020326835 -0.0080806542 0.010274497 -0.0082918929 -389.3097 0 Loop time of 0.48936 on 1 procs for 468 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 = -389.308342943 -389.309703033 -389.309703033 Force two-norm initial, final = 0.368722 1.87493e-05 Force max component initial, final = 0.310272 1.2392e-05 Final line search alpha, max atom move = 1 1.2392e-05 Iterations, force evaluations = 468 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41007 | 0.41007 | 0.41007 | 0.0 | 83.80 Neigh | 0.025061 | 0.025061 | 0.025061 | 0.0 | 5.12 Comm | 0.013944 | 0.013944 | 0.013944 | 0.0 | 2.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.09 Other | | 0.03975 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1429804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429804 -389.34493 -389.34493 -112.40459 -111.34325 13.116175 -238.98669 -389.34493 0 1429900 -389.34587 -389.34587 0.78856507 -3.455426 4.448346 1.3727752 -389.34587 0 1430000 -389.34588 -389.34588 -0.43986735 -0.17635689 -0.55733822 -0.58590694 -389.34588 0 1430100 -389.34588 -389.34588 -0.18979596 -0.082212075 -0.19880658 -0.28836921 -389.34588 0 1430200 -389.34588 -389.34588 -0.062002802 -0.10619947 -0.19117063 0.1113617 -389.34588 0 1430300 -389.34588 -389.34588 -0.069683911 0.06473445 -0.19299787 -0.080788316 -389.34588 0 1430400 -389.34588 -389.34588 -0.0099060355 0.0022357703 -0.022794998 -0.0091588788 -389.34588 0 1430500 -389.34588 -389.34588 -0.050926221 -0.045062 -0.056773038 -0.050943626 -389.34588 0 1430600 -389.34588 -389.34588 -2.8271589e-05 -0.00017669773 7.5205784e-05 1.6677175e-05 -389.34588 0 1430679 -389.34588 -389.34588 -4.70549e-07 2.4110554e-07 -4.318069e-07 -1.2209456e-06 -389.34588 0 Loop time of 0.906888 on 1 procs for 875 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344925199 -389.345882138 -389.345882138 Force two-norm initial, final = 0.328182 2.08368e-09 Force max component initial, final = 0.288284 1.4729e-09 Final line search alpha, max atom move = 1 1.4729e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77245 | 0.77245 | 0.77245 | 0.0 | 85.18 Neigh | 0.032538 | 0.032538 | 0.032538 | 0.0 | 3.59 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 2.87 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.09 Other | | 0.07486 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1430679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430679 -389.37203 -389.37203 -87.515691 -77.756725 15.849245 -200.63959 -389.37203 0 1430700 -389.37246 -389.37246 -2.7214022 0.47494774 -3.0706813 -5.5684729 -389.37246 0 1430800 -389.37255 -389.37255 -0.59815735 -0.27274132 -0.96175627 -0.55997446 -389.37255 0 1430900 -389.37255 -389.37255 -0.41089828 -0.3794621 -0.36497454 -0.48825821 -389.37255 0 1431000 -389.37255 -389.37255 -0.012802618 -0.043098155 -0.0023128505 0.0070031506 -389.37255 0 1431100 -389.37255 -389.37255 -0.0078118287 -0.0086328004 -0.0056057282 -0.0091969574 -389.37255 0 1431200 -389.37255 -389.37255 -2.3281268e-06 2.6396196e-06 7.2935648e-05 -8.2559648e-05 -389.37255 0 1431300 -389.37255 -389.37255 -8.6744203e-08 -4.4319766e-08 1.4147853e-07 -3.5739137e-07 -389.37255 0 1431393 -389.37255 -389.37255 -2.637074e-08 -7.0545075e-08 2.7888241e-08 -3.6455385e-08 -389.37255 0 Loop time of 0.728689 on 1 procs for 714 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372028203 -389.372547349 -389.372547349 Force two-norm initial, final = 0.265866 1.30772e-10 Force max component initial, final = 0.241975 8.50661e-11 Final line search alpha, max atom move = 1 8.50661e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62263 | 0.62263 | 0.62263 | 0.0 | 85.44 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 3.32 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 2.97 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.05937 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1431393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431393 -389.38523 -389.38523 -57.87276 -49.629042 21.702465 -145.6917 -389.38523 0 1431400 -389.38532 -389.38532 -6.754534 -5.8226593 -7.0212191 -7.4197236 -389.38532 0 1431500 -389.3854 -389.3854 -4.6946476 1.3029287 -6.3295257 -9.0573457 -389.3854 0 1431600 -389.3854 -389.3854 -0.0032278916 -0.0066786444 0.0049671699 -0.0079722003 -389.3854 0 1431700 -389.3854 -389.3854 -8.1953881e-06 -9.241891e-06 -3.8605874e-05 2.3261601e-05 -389.3854 0 1431800 -389.3854 -389.3854 1.1666263e-07 -8.7736387e-07 8.2575896e-07 4.015928e-07 -389.3854 0 1431880 -389.3854 -389.3854 -2.8000753e-09 -4.368661e-09 -5.8200499e-09 1.7884851e-09 -389.3854 0 Loop time of 0.525406 on 1 procs for 487 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385225915 -389.385403644 -389.385403644 Force two-norm initial, final = 0.189105 1.10238e-11 Force max component initial, final = 0.175678 7.01666e-12 Final line search alpha, max atom move = 1 7.01666e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44923 | 0.44923 | 0.44923 | 0.0 | 85.50 Neigh | 0.014329 | 0.014329 | 0.014329 | 0.0 | 2.73 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 2.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.09 Other | | 0.04644 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1431880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431880 -389.38132 -389.38132 -23.508512 -26.101117 32.070958 -76.495376 -389.38132 0 1431900 -389.38135 -389.38135 -1.2886787 0.33827214 -0.080441645 -4.1238667 -389.38135 0 1432000 -389.38136 -389.38136 -0.19269367 -0.19466458 -0.36981979 -0.013596631 -389.38136 0 1432100 -389.38136 -389.38136 -0.47741411 -0.54116362 -0.38154519 -0.50953352 -389.38136 0 1432200 -389.38136 -389.38136 -0.22208139 -0.29923463 -0.2041804 -0.16282915 -389.38136 0 1432300 -389.38136 -389.38136 -0.024795596 -0.031010018 -0.015140691 -0.028236078 -389.38136 0 1432400 -389.38136 -389.38136 0.0067125575 0.0042853428 0.01535458 0.00049774955 -389.38136 0 1432500 -389.38136 -389.38136 -0.0019763745 -0.0017384461 -0.0015035946 -0.0026870829 -389.38136 0 1432600 -389.38136 -389.38136 -8.7019632e-08 -4.2220266e-06 2.2634353e-06 1.6975324e-06 -389.38136 0 1432697 -389.38136 -389.38136 3.0197232e-10 8.1877826e-09 -6.2542733e-09 -1.0275923e-09 -389.38136 0 Loop time of 0.803187 on 1 procs for 817 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 = -389.38131686 -389.381358454 -389.381358454 Force two-norm initial, final = 0.106341 2.53967e-11 Force max component initial, final = 0.0922304 9.87181e-12 Final line search alpha, max atom move = 1 9.87181e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70539 | 0.70539 | 0.70539 | 0.0 | 87.82 Neigh | 0.0063138 | 0.0063138 | 0.0063138 | 0.0 | 0.79 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 2.73 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.10 Other | | 0.06861 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1432697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432697 -389.35889 -389.35889 16.58801 -3.8265208 45.895752 7.6947974 -389.35889 0 1432700 -389.35895 -389.35895 159.0357 134.56964 211.95564 130.58181 -389.35895 0 1432800 -389.3591 -389.3591 -0.0079305462 -0.11429019 0.10845657 -0.017958018 -389.3591 0 1432900 -389.3591 -389.3591 0.00030337718 -0.00014709546 0.0012853883 -0.00022816129 -389.3591 0 1433000 -389.3591 -389.3591 -0.0001370191 -0.00016560581 -0.0001273039 -0.00011814758 -389.3591 0 1433034 -389.3591 -389.3591 -2.4992296e-05 -2.6948681e-05 -2.6162212e-05 -2.1865994e-05 -389.3591 0 Loop time of 0.343274 on 1 procs for 337 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 = -389.358888904 -389.359097242 -389.359097242 Force two-norm initial, final = 0.0769172 6.32268e-08 Force max component initial, final = 0.0553345 3.24937e-08 Final line search alpha, max atom move = 1 3.24937e-08 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3013 | 0.3013 | 0.3013 | 0.0 | 87.77 Neigh | 0.0031638 | 0.0031638 | 0.0031638 | 0.0 | 0.92 Comm | 0.0092437 | 0.0092437 | 0.0092437 | 0.0 | 2.69 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.10 Other | | 0.02915 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 8 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 : 1433034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433034 -389.31861 -389.31861 64.458354 27.099291 61.351041 104.92473 -389.31861 0 1433100 -389.31937 -389.31937 -2.5469389 -2.6068592 -2.7497525 -2.2842049 -389.31937 0 1433200 -389.31938 -389.31938 0.16250653 0.3429771 0.02669922 0.11784327 -389.31938 0 1433300 -389.31938 -389.31938 -0.00019281237 -6.336476e-05 -0.0004553417 -5.9730653e-05 -389.31938 0 1433400 -389.31938 -389.31938 -0.00063422366 -0.00053974435 -0.00048667062 -0.000876256 -389.31938 0 1433488 -389.31938 -389.31938 -3.5802248e-08 -2.1577795e-07 -2.2472497e-07 3.3309617e-07 -389.31938 0 Loop time of 0.441844 on 1 procs for 454 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318605452 -389.319379667 -389.319379667 Force two-norm initial, final = 0.175375 5.94273e-10 Force max component initial, final = 0.126508 4.01617e-10 Final line search alpha, max atom move = 1 4.01617e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3805 | 0.3805 | 0.3805 | 0.0 | 86.12 Neigh | 0.013738 | 0.013738 | 0.013738 | 0.0 | 3.11 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 2.72 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.09 Other | | 0.03511 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1433488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433488 -389.26359 -389.26359 117.82406 68.838078 76.035686 208.59842 -389.26359 0 1433500 -389.26505 -389.26505 -9.0285324 -14.157632 -11.052315 -1.87565 -389.26505 0 1433600 -389.26538 -389.26538 5.9342878 4.8033806 7.8073174 5.1921655 -389.26538 0 1433700 -389.26539 -389.26539 -0.15795876 -0.17364765 -0.055366186 -0.24486245 -389.26539 0 1433800 -389.26539 -389.26539 -0.0042935152 -0.017773112 0.00088218254 0.0040103834 -389.26539 0 1433900 -389.26539 -389.26539 -0.00039633111 -0.00048335133 -0.00045362936 -0.00025201265 -389.26539 0 1433915 -389.26539 -389.26539 0.0017245819 0.001842956 0.0017444384 0.0015863515 -389.26539 0 Loop time of 0.454621 on 1 procs for 427 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26359399 -389.265390412 -389.265390412 Force two-norm initial, final = 0.307985 3.65127e-06 Force max component initial, final = 0.251543 2.22313e-06 Final line search alpha, max atom move = 1 2.22313e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36234 | 0.36234 | 0.36234 | 0.0 | 79.70 Neigh | 0.044116 | 0.044116 | 0.044116 | 0.0 | 9.70 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 3.03 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.09 Other | | 0.03388 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 92 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 : 1433915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433915 -389.19948 -389.19948 171.90752 117.86359 87.36943 310.48955 -389.19948 0 1434000 -389.20267 -389.20267 0.072816888 9.4145589 8.3691116 -17.56522 -389.20267 0 1434100 -389.20272 -389.20272 0.8469506 0.80345337 4.1936273 -2.4562289 -389.20272 0 1434200 -389.20272 -389.20272 0.012701963 0.043489237 -0.00064555451 -0.0047377948 -389.20272 0 1434300 -389.20272 -389.20272 -0.0034244364 -0.00077821552 -0.0062911988 -0.003203895 -389.20272 0 1434400 -389.20272 -389.20272 -6.9372412e-05 -7.2268563e-05 -6.9028583e-05 -6.6820089e-05 -389.20272 0 1434497 -389.20272 -389.20272 7.3944978e-08 6.9681829e-08 9.2814597e-08 5.933851e-08 -389.20272 0 Loop time of 0.63599 on 1 procs for 582 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199480745 -389.20272136 -389.20272136 Force two-norm initial, final = 0.443996 1.75303e-10 Force max component initial, final = 0.374506 1.11991e-10 Final line search alpha, max atom move = 1 1.11991e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52423 | 0.52423 | 0.52423 | 0.0 | 82.43 Neigh | 0.041713 | 0.041713 | 0.041713 | 0.0 | 6.56 Comm | 0.018499 | 0.018499 | 0.018499 | 0.0 | 2.91 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.09 Other | | 0.05087 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 88 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 : 1434497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434497 -389.13381 -389.13381 221.77919 170.7158 93.100371 401.5214 -389.13381 0 1434500 -389.13424 -389.13424 493.08806 478.68229 470.56136 530.02054 -389.13424 0 1434600 -389.13871 -389.13871 2.3560028 0.20985781 2.9841061 3.8740443 -389.13871 0 1434700 -389.13874 -389.13874 0.10972398 0.57617699 -0.68762921 0.44062417 -389.13874 0 1434800 -389.13874 -389.13874 0.091362049 -0.22406122 0.37422236 0.12392501 -389.13874 0 1434900 -389.13874 -389.13874 -0.0013172382 -0.0016927746 -0.0014422937 -0.00081664642 -389.13874 0 1435000 -389.13874 -389.13874 -1.2582079e-05 5.0404711e-06 1.6771176e-05 -5.9557882e-05 -389.13874 0 1435100 -389.13874 -389.13874 -2.9361355e-07 -3.0218226e-07 -1.1109273e-08 -5.6754913e-07 -389.13874 0 1435180 -389.13874 -389.13874 9.7348467e-08 9.8266567e-08 3.8288474e-08 1.5549036e-07 -389.13874 0 Loop time of 0.702149 on 1 procs for 683 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 = -389.133810306 -389.138740371 -389.138740371 Force two-norm initial, final = 0.568876 2.35018e-10 Force max component initial, final = 0.484495 1.87612e-10 Final line search alpha, max atom move = 1 1.87612e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59566 | 0.59566 | 0.59566 | 0.0 | 84.83 Neigh | 0.0281 | 0.0281 | 0.0281 | 0.0 | 4.00 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 2.80 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.09 Other | | 0.05796 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1435180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435180 -389.07479 -389.07479 262.8802 224.56966 92.122446 471.94849 -389.07479 0 1435200 -389.08013 -389.08013 188.06576 235.93329 231.02777 97.236231 -389.08013 0 1435300 -389.08127 -389.08127 -6.0648106 -5.1657463 -2.4409672 -10.587718 -389.08127 0 1435400 -389.08128 -389.08128 -0.78621231 -0.35865324 -0.28906411 -1.7109196 -389.08128 0 1435500 -389.08128 -389.08128 -0.28306131 -0.28745104 -0.54473744 -0.016995452 -389.08128 0 1435600 -389.08128 -389.08128 -0.014864976 -0.00043286786 -0.012795025 -0.031367036 -389.08128 0 1435700 -389.08128 -389.08128 -0.0108106 0.050160654 -0.075559954 -0.0070325014 -389.08128 0 1435738 -389.08128 -389.08128 -0.0010167385 -0.0011587099 -0.0010788535 -0.00081265214 -389.08128 0 Loop time of 0.632879 on 1 procs for 558 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 = -389.074787697 -389.081279841 -389.081279841 Force two-norm initial, final = 0.670192 2.45515e-06 Force max component initial, final = 0.569779 1.3998e-06 Final line search alpha, max atom move = 1 1.3998e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51675 | 0.51675 | 0.51675 | 0.0 | 81.65 Neigh | 0.045274 | 0.045274 | 0.045274 | 0.0 | 7.15 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.09 Other | | 0.05149 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 93 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435738 -389.02935 -389.02935 289.01235 271.7577 84.242187 511.03717 -389.02935 0 1435800 -389.03634 -389.03634 -48.928706 -42.216111 -32.931186 -71.638821 -389.03634 0 1435900 -389.0367 -389.0367 -1.7334476 -2.3689741 -1.1441364 -1.6872322 -389.0367 0 1436000 -389.0367 -389.0367 -0.41900338 -0.32242812 -0.42589977 -0.50868224 -389.0367 0 1436100 -389.0367 -389.0367 0.03540377 0.080306329 0.23907515 -0.21317017 -389.0367 0 1436200 -389.0367 -389.0367 -0.24074071 -0.13006218 -0.22250002 -0.36965992 -389.0367 0 1436300 -389.0367 -389.0367 -0.19033157 -0.20957394 -0.36157334 0.00015257793 -389.0367 0 1436400 -389.0367 -389.0367 -0.16329849 -0.41449432 0.096768858 -0.17217002 -389.0367 0 1436500 -389.0367 -389.0367 0.18068919 0.2020885 0.18581823 0.15416084 -389.0367 0 1436600 -389.0367 -389.0367 -0.023307029 -0.033677672 0.062493988 -0.098737404 -389.0367 0 1436700 -389.0367 -389.0367 -0.026164063 -0.028497844 -0.02694349 -0.023050855 -389.0367 0 1436800 -389.0367 -389.0367 0.0095742422 0.012889927 -0.014682686 0.030515485 -389.0367 0 1436900 -389.0367 -389.0367 -6.0184867e-06 -1.9177297e-05 4.1721792e-06 -3.0503422e-06 -389.0367 0 1437000 -389.0367 -389.0367 -6.4694708e-07 -7.1444223e-08 -7.0782933e-07 -1.1615677e-06 -389.0367 0 1437093 -389.0367 -389.0367 1.7648571e-08 1.7755064e-08 2.1727978e-08 1.3462671e-08 -389.0367 0 Loop time of 1.39443 on 1 procs for 1355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029350647 -389.036702423 -389.036702423 Force two-norm initial, final = 0.733096 4.20552e-11 Force max component initial, final = 0.617383 2.62738e-11 Final line search alpha, max atom move = 1 2.62738e-11 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1969 | 1.1969 | 1.1969 | 0.0 | 85.83 Neigh | 0.039625 | 0.039625 | 0.039625 | 0.0 | 2.84 Comm | 0.039086 | 0.039086 | 0.039086 | 0.0 | 2.80 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0013061 | 0.0013061 | 0.0013061 | 0.0 | 0.09 Other | | 0.1173 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 89 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 : 1437093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437093 -389.00099 -389.00099 293.16226 299.79971 70.375686 509.3114 -389.00099 0 1437100 -389.00455 -389.00455 -19.89225 -47.091644 35.293787 -47.878892 -389.00455 0 1437200 -389.00796 -389.00796 1.1552291 -5.4663424 14.518914 -5.5868841 -389.00796 0 1437300 -389.00797 -389.00797 -0.9134069 -4.7778376 5.0539069 -3.0162899 -389.00797 0 1437400 -389.00797 -389.00797 0.10314087 0.0075264644 0.15110253 0.15079362 -389.00797 0 1437500 -389.00797 -389.00797 0.014784642 0.19444529 -0.012332178 -0.13775919 -389.00797 0 1437600 -389.00797 -389.00797 -0.0048219853 -0.0024062442 0.0012407483 -0.01330046 -389.00797 0 1437700 -389.00797 -389.00797 -9.8724829e-05 -8.4115082e-05 -0.00010051908 -0.00011154033 -389.00797 0 1437800 -389.00797 -389.00797 3.7769421e-08 -9.3168963e-08 2.4165911e-08 1.8231132e-07 -389.00797 0 1437900 -389.00797 -389.00797 6.050451e-08 2.100248e-07 2.5992817e-08 -5.4504087e-08 -389.00797 0 1437992 -389.00797 -389.00797 -2.315848e-09 -3.6108822e-09 4.839822e-10 -3.820644e-09 -389.00797 0 Loop time of 0.93843 on 1 procs for 899 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 = -389.000990229 -389.007970471 -389.007970471 Force two-norm initial, final = 0.741594 7.53885e-12 Force max component initial, final = 0.615769 4.61907e-12 Final line search alpha, max atom move = 1 4.61907e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79456 | 0.79456 | 0.79456 | 0.0 | 84.67 Neigh | 0.036868 | 0.036868 | 0.036868 | 0.0 | 3.93 Comm | 0.026828 | 0.026828 | 0.026828 | 0.0 | 2.86 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.09 Other | | 0.07918 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1437992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437992 -388.98848 -388.98848 271.91616 299.01106 52.891206 463.84622 -388.98848 0 1438000 -388.99124 -388.99124 103.90788 43.714745 240.87472 27.134175 -388.99124 0 1438100 -388.99385 -388.99385 -37.394579 -49.661567 -40.114254 -22.407915 -388.99385 0 1438200 -388.99389 -388.99389 -2.1661362 -2.4320059 -2.0192159 -2.0471868 -388.99389 0 1438300 -388.99389 -388.99389 0.066926656 0.05454609 0.10528555 0.040948325 -388.99389 0 1438400 -388.99389 -388.99389 0.28296561 0.27238019 0.24328472 0.33323192 -388.99389 0 1438500 -388.99389 -388.99389 -0.00045717281 -0.0024065534 -0.0010327838 0.0020678188 -388.99389 0 1438600 -388.99389 -388.99389 -0.00017399067 0.0012287449 0.004703717 -0.006454434 -388.99389 0 1438700 -388.99389 -388.99389 1.0670097e-05 -0.00019481635 -0.00020442154 0.00043124818 -388.99389 0 1438800 -388.99389 -388.99389 -6.4648451e-08 2.3262207e-09 -3.7489051e-08 -1.5878252e-07 -388.99389 0 1438883 -388.99389 -388.99389 -1.2293376e-08 -1.6196881e-08 -6.2580625e-09 -1.4425185e-08 -388.99389 0 Loop time of 0.956856 on 1 procs for 891 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988475725 -388.993891241 -388.993891241 Force two-norm initial, final = 0.687675 2.76869e-11 Force max component initial, final = 0.561239 1.96074e-11 Final line search alpha, max atom move = 1 1.96074e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79851 | 0.79851 | 0.79851 | 0.0 | 83.45 Neigh | 0.049116 | 0.049116 | 0.049116 | 0.0 | 5.13 Comm | 0.02829 | 0.02829 | 0.02829 | 0.0 | 2.96 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.09 Other | | 0.07984 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 114 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 : 1438883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438883 -388.98692 -388.98692 227.40698 266.85887 34.458212 380.90385 -388.98692 0 1438900 -388.98937 -388.98937 -10.801211 8.2078019 -48.000881 7.3894473 -388.98937 0 1439000 -388.99021 -388.99021 -1.4435114 -0.10265069 -3.0154668 -1.2124166 -388.99021 0 1439100 -388.99028 -388.99028 7.3545402 8.8272691 5.9403952 7.2959563 -388.99028 0 1439200 -388.99028 -388.99028 0.045868707 0.027806618 0.029993539 0.079805965 -388.99028 0 1439300 -388.99028 -388.99028 0.0051306141 0.0041764082 0.0056999076 0.0055155263 -388.99028 0 1439400 -388.99028 -388.99028 -9.8643309e-05 -7.5826284e-05 -9.2406361e-05 -0.00012769728 -388.99028 0 1439500 -388.99028 -388.99028 9.6679113e-07 9.5680988e-07 4.0377024e-07 1.5397933e-06 -388.99028 0 1439599 -388.99028 -388.99028 -6.6303005e-09 -8.0680577e-09 -4.3950725e-09 -7.4277714e-09 -388.99028 0 Loop time of 0.737087 on 1 procs for 716 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.986916092 -388.990277142 -388.990277142 Force two-norm initial, final = 0.576523 1.84719e-11 Force max component initial, final = 0.461204 9.77238e-12 Final line search alpha, max atom move = 1 9.77238e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63071 | 0.63071 | 0.63071 | 0.0 | 85.57 Neigh | 0.024102 | 0.024102 | 0.024102 | 0.0 | 3.27 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.77 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.09 Other | | 0.06097 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 53 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 : 1439599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439599 -388.99053 -388.99053 166.69707 208.73466 16.962761 274.39378 -388.99053 0 1439600 -388.99057 -388.99057 -64.202837 -37.863502 -160.43132 5.6863135 -388.99057 0 1439700 -388.99211 -388.99211 -6.5519312 2.3752387 -17.061254 -4.9697788 -388.99211 0 1439800 -388.99213 -388.99213 0.39024413 0.10081401 0.62899367 0.44092472 -388.99213 0 1439900 -388.99213 -388.99213 0.47975006 0.33157534 0.22950207 0.87817278 -388.99213 0 1440000 -388.99213 -388.99213 -0.0038486294 -0.0024894266 -0.0040111335 -0.005045328 -388.99213 0 1440023 -388.99213 -388.99213 -0.0021409251 0.0021706767 0.036153976 -0.044747428 -388.99213 0 Loop time of 0.435358 on 1 procs for 424 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99052909 -388.992131264 -388.992131264 Force two-norm initial, final = 0.425584 6.99918e-05 Force max component initial, final = 0.332423 5.42107e-05 Final line search alpha, max atom move = 1 5.42107e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35861 | 0.35861 | 0.35861 | 0.0 | 82.37 Neigh | 0.029458 | 0.029458 | 0.029458 | 0.0 | 6.77 Comm | 0.012994 | 0.012994 | 0.012994 | 0.0 | 2.98 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.09 Other | | 0.03383 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1440023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440023 -388.99492 -388.99492 99.258117 135.15147 1.4481116 161.17477 -388.99492 0 1440100 -388.9954 -388.9954 16.545552 29.521498 6.8584157 13.256742 -388.9954 0 1440200 -388.99542 -388.99542 -2.111794 -1.4167117 -3.7551274 -1.1635429 -388.99542 0 1440300 -388.99542 -388.99542 -0.069623222 -0.049339417 -0.10601767 -0.053512579 -388.99542 0 1440400 -388.99542 -388.99542 -0.0031302418 -0.010179229 -0.00097522235 0.0017637258 -388.99542 0 1440500 -388.99542 -388.99542 -4.4298299e-05 -0.00026474748 0.00036744762 -0.00023559504 -388.99542 0 1440600 -388.99542 -388.99542 -0.00011468545 -9.906628e-05 -4.2900489e-05 -0.00020208957 -388.99542 0 1440700 -388.99542 -388.99542 -6.5113572e-07 -1.5936156e-07 -7.262843e-07 -1.0677613e-06 -388.99542 0 1440800 -388.99542 -388.99542 -2.3975628e-09 -2.7539355e-09 -1.9248388e-11 -4.4195045e-09 -388.99542 0 1440823 -388.99542 -388.99542 9.1054561e-09 9.6004899e-09 1.0638002e-08 7.077876e-09 -388.99542 0 Loop time of 0.819564 on 1 procs for 800 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.994924217 -388.995419035 -388.995419035 Force two-norm initial, final = 0.258483 2.33029e-11 Force max component initial, final = 0.195335 1.28968e-11 Final line search alpha, max atom move = 1 1.28968e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70164 | 0.70164 | 0.70164 | 0.0 | 85.61 Neigh | 0.025019 | 0.025019 | 0.025019 | 0.0 | 3.05 Comm | 0.023794 | 0.023794 | 0.023794 | 0.0 | 2.90 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.10 Other | | 0.06816 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1440823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440823 -388.99769 -388.99769 28.787178 52.626298 -12.60436 46.339597 -388.99769 0 1440900 -388.99772 -388.99772 0.57850001 0.87178285 0.06283785 0.80087932 -388.99772 0 1441000 -388.99772 -388.99772 0.31502068 0.17015875 0.42118971 0.35371357 -388.99772 0 1441100 -388.99772 -388.99772 -0.0061728727 -1.5449373e-05 0.076772348 -0.095275517 -388.99772 0 1441200 -388.99772 -388.99772 0.011071671 -0.019627614 0.028507548 0.02433508 -388.99772 0 1441300 -388.99772 -388.99772 0.0018061432 0.0030372846 0.0024087874 -2.7642351e-05 -388.99772 0 1441340 -388.99772 -388.99772 9.6396387e-05 3.2552124e-05 0.00012036167 0.00013627536 -388.99772 0 Loop time of 0.527767 on 1 procs for 517 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 = -388.997691735 -388.997718718 -388.997718718 Force two-norm initial, final = 0.0867451 2.25686e-07 Force max component initial, final = 0.0637936 1.65193e-07 Final line search alpha, max atom move = 1 1.65193e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46383 | 0.46383 | 0.46383 | 0.0 | 87.89 Neigh | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.44 Comm | 0.014456 | 0.014456 | 0.014456 | 0.0 | 2.74 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.10 Other | | 0.04649 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1441340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441340 -388.99815 -388.99815 -41.686544 -32.617571 -25.593076 -66.848985 -388.99815 0 1441400 -388.99828 -388.99828 -0.12177331 -0.3708625 0.71427913 -0.70873656 -388.99828 0 1441500 -388.99829 -388.99829 0.036528052 0.043617161 0.041482992 0.024484004 -388.99829 0 1441600 -388.99829 -388.99829 0.00077908272 -0.0086766996 0.0067951636 0.0042187841 -388.99829 0 1441700 -388.99829 -388.99829 1.2517884e-05 -0.00013796481 -0.00017526087 0.00035077933 -388.99829 0 1441800 -388.99829 -388.99829 -2.4868755e-07 -1.8067724e-07 -2.3598373e-07 -3.2940167e-07 -388.99829 0 1441839 -388.99829 -388.99829 1.1973842e-07 1.1808254e-07 1.1118859e-07 1.2994414e-07 -388.99829 0 Loop time of 0.516097 on 1 procs for 499 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998146089 -388.998285218 -388.998285218 Force two-norm initial, final = 0.0988317 2.65499e-10 Force max component initial, final = 0.0810388 1.57526e-10 Final line search alpha, max atom move = 1 1.57526e-10 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43941 | 0.43941 | 0.43941 | 0.0 | 85.14 Neigh | 0.016199 | 0.016199 | 0.016199 | 0.0 | 3.14 Comm | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.78 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.09 Other | | 0.04555 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1441839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441839 -388.99727 -388.99727 -109.32715 -114.30259 -38.088128 -175.59072 -388.99727 0 1441900 -388.99804 -388.99804 -3.5660213 4.7723281 -7.7598503 -7.7105418 -388.99804 0 1442000 -388.99807 -388.99807 -1.3993932 -1.6421351 -0.34731417 -2.2087304 -388.99807 0 1442100 -388.99807 -388.99807 -1.9306814 -2.0744179 -1.5933701 -2.1242561 -388.99807 0 1442200 -388.99807 -388.99807 -0.65587536 -1.1869748 -1.0794221 0.29877088 -388.99807 0 1442300 -388.99807 -388.99807 -0.1033869 -0.1297851 -0.073019703 -0.10735588 -388.99807 0 1442400 -388.99807 -388.99807 0.0010084494 0.00089162489 -0.0033164511 0.0054501744 -388.99807 0 1442500 -388.99807 -388.99807 0.00068397369 -6.1769453e-05 0.0019331785 0.00018051202 -388.99807 0 1442600 -388.99807 -388.99807 3.8532073e-07 -5.833742e-05 -6.45174e-05 0.00012401078 -388.99807 0 1442700 -388.99807 -388.99807 -5.1089243e-08 -6.2184481e-08 -4.9311201e-08 -4.1772046e-08 -388.99807 0 1442714 -388.99807 -388.99807 -1.7209691e-08 -6.8970943e-08 3.1440722e-08 -1.4098854e-08 -388.99807 0 Loop time of 0.857422 on 1 procs for 875 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997274435 -388.998073609 -388.998073609 Force two-norm initial, final = 0.264754 9.38088e-11 Force max component initial, final = 0.212842 8.35875e-11 Final line search alpha, max atom move = 1 8.35875e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73439 | 0.73439 | 0.73439 | 0.0 | 85.65 Neigh | 0.026462 | 0.026462 | 0.026462 | 0.0 | 3.09 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 2.82 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.0714 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1442714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442714 -388.99772 -388.99772 -172.86901 -187.40662 -50.437348 -280.76306 -388.99772 0 1442800 -388.99971 -388.99971 -3.6420361 -10.553863 -1.6634397 1.2911943 -388.99971 0 1442900 -388.99974 -388.99974 -0.23885625 1.1704235 -0.070530873 -1.8164614 -388.99974 0 1443000 -388.99974 -388.99974 -0.02336035 0.18903737 -0.023319829 -0.23579859 -388.99974 0 1443100 -388.99974 -388.99974 -0.00097147488 -0.0045116464 -0.0228413 0.024438521 -388.99974 0 1443200 -388.99974 -388.99974 -0.00013678016 0.00018767933 -0.00042074203 -0.00017727779 -388.99974 0 1443300 -388.99974 -388.99974 -0.00023650397 -0.00018231675 -0.00032135359 -0.00020584158 -388.99974 0 1443400 -388.99974 -388.99974 -9.5646315e-08 2.2112378e-07 7.8700524e-07 -1.295068e-06 -388.99974 0 1443500 -388.99974 -388.99974 -5.2581378e-08 -2.7955004e-08 -8.230014e-08 -4.7488989e-08 -388.99974 0 1443541 -388.99974 -388.99974 6.6654537e-09 9.0693579e-09 -2.8204268e-08 3.9131271e-08 -388.99974 0 Loop time of 0.842932 on 1 procs for 827 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 = -388.99772239 -388.999742459 -388.999742459 Force two-norm initial, final = 0.423632 5.97333e-11 Force max component initial, final = 0.340241 4.74204e-11 Final line search alpha, max atom move = 1 4.74204e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 85.62 Neigh | 0.025537 | 0.025537 | 0.025537 | 0.0 | 3.03 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 2.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.07099 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1443541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443541 -389.00367 -389.00367 -231.45264 -248.17064 -63.759256 -382.42801 -389.00367 0 1443600 -389.00725 -389.00725 25.253973 49.272174 2.6404291 23.849317 -389.00725 0 1443700 -389.00746 -389.00746 1.0542269 2.6885086 0.45506363 0.019108399 -389.00746 0 1443800 -389.00747 -389.00747 0.67069068 0.60827334 0.63610093 0.76769776 -389.00747 0 1443900 -389.00747 -389.00747 -0.53448717 -0.53105296 -0.51702198 -0.55538658 -389.00747 0 1444000 -389.00747 -389.00747 0.029057107 0.019883921 0.019933059 0.047354341 -389.00747 0 1444100 -389.00747 -389.00747 0.00049568268 0.00040076175 0.00041201947 0.00067426682 -389.00747 0 1444189 -389.00747 -389.00747 -2.3738155e-05 -1.2764438e-06 -1.6271037e-05 -5.3666984e-05 -389.00747 0 Loop time of 0.661874 on 1 procs for 648 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003672367 -389.007466403 -389.007466403 Force two-norm initial, final = 0.571266 8.55059e-08 Force max component initial, final = 0.463256 6.5009e-08 Final line search alpha, max atom move = 1 6.5009e-08 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56183 | 0.56183 | 0.56183 | 0.0 | 84.88 Neigh | 0.024263 | 0.024263 | 0.024263 | 0.0 | 3.67 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 2.83 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.10 Other | | 0.05627 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1444189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444189 -389.02037 -389.02037 -282.29573 -291.27804 -78.564795 -477.04437 -389.02037 0 1444200 -389.02424 -389.02424 80.672874 1.1589473 -12.361562 253.22124 -389.02424 0 1444300 -389.02626 -389.02626 -13.038667 -8.7621221 -17.718681 -12.635197 -389.02626 0 1444400 -389.02628 -389.02628 0.92825035 1.7949716 -1.3497653 2.3395447 -389.02628 0 1444500 -389.02628 -389.02628 0.18531531 0.21621407 0.23889193 0.10083993 -389.02628 0 1444600 -389.02628 -389.02628 -0.021292628 -0.23379771 0.0019041431 0.16801568 -389.02628 0 1444700 -389.02628 -389.02628 0.00061655636 0.024086154 -0.0061574582 -0.016079027 -389.02628 0 1444772 -389.02628 -389.02628 0.00028714694 0.00030263475 0.00027917505 0.00027963104 -389.02628 0 Loop time of 0.596579 on 1 procs for 583 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020369069 -389.026277191 -389.026277191 Force two-norm initial, final = 0.700724 6.73886e-07 Force max component initial, final = 0.577544 3.66192e-07 Final line search alpha, max atom move = 1 3.66192e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48965 | 0.48965 | 0.48965 | 0.0 | 82.08 Neigh | 0.03916 | 0.03916 | 0.03916 | 0.0 | 6.56 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 2.97 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.09 Other | | 0.04939 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 87 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 : 1444772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444772 -389.0528 -389.0528 -319.59167 -309.99554 -93.636377 -555.14308 -389.0528 0 1444800 -389.05917 -389.05917 -52.514153 -74.800561 -105.98471 23.242817 -389.05917 0 1444900 -389.06053 -389.06053 2.1415707 0.75982467 2.9102615 2.754626 -389.06053 0 1445000 -389.06054 -389.06054 1.8659107 2.9964069 1.4358758 1.1654495 -389.06054 0 1445100 -389.06054 -389.06054 0.47590001 0.85181788 0.48655884 0.089323315 -389.06054 0 1445200 -389.06054 -389.06054 -0.007546971 0.054828085 0.036051253 -0.11352025 -389.06054 0 1445300 -389.06054 -389.06054 -0.00022353622 -8.6614422e-05 -0.0030893523 0.0025053581 -389.06054 0 1445400 -389.06054 -389.06054 -6.2123355e-05 6.0493942e-05 -2.0184746e-05 -0.00022667926 -389.06054 0 1445500 -389.06054 -389.06054 -8.2095065e-06 -7.0819336e-06 -7.0563447e-06 -1.0490241e-05 -389.06054 0 1445600 -389.06054 -389.06054 -3.7754672e-08 -1.8180375e-08 -8.9540393e-08 -5.5432488e-09 -389.06054 0 1445651 -389.06054 -389.06054 3.1472993e-10 2.7455207e-09 3.5773694e-09 -5.3787003e-09 -389.06054 0 Loop time of 0.859742 on 1 procs for 879 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05279712 -389.060540275 -389.060540275 Force two-norm initial, final = 0.798372 1.02809e-11 Force max component initial, final = 0.671618 6.50736e-12 Final line search alpha, max atom move = 1 6.50736e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72285 | 0.72285 | 0.72285 | 0.0 | 84.08 Neigh | 0.042198 | 0.042198 | 0.042198 | 0.0 | 4.91 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 2.85 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.10 Other | | 0.06916 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 92 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 : 1445651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445651 -389.10322 -389.10322 -334.99368 -299.26228 -104.74348 -600.97527 -389.10322 0 1445700 -389.11112 -389.11112 -1.9891882 -19.425872 8.9093429 4.548964 -389.11112 0 1445800 -389.11167 -389.11167 0.90052997 1.3415984 1.0626864 0.29730509 -389.11167 0 1445900 -389.11168 -389.11168 0.92442433 2.3337555 -0.63094232 1.0704599 -389.11168 0 1446000 -389.11168 -389.11168 0.76503761 0.21354069 1.4350643 0.64650783 -389.11168 0 1446100 -389.11168 -389.11168 0.0011331598 -0.022260673 0.046753507 -0.021093354 -389.11168 0 1446200 -389.11168 -389.11168 -0.00060924722 0.00095460443 -0.0015150268 -0.0012673193 -389.11168 0 1446300 -389.11168 -389.11168 -0.00051365768 -0.00066025588 -0.00036448172 -0.00051623545 -389.11168 0 1446400 -389.11168 -389.11168 -3.9833953e-06 -5.1064055e-06 -2.5167488e-06 -4.3270316e-06 -389.11168 0 1446500 -389.11168 -389.11168 -6.370184e-09 1.7443626e-08 -2.0999413e-08 -1.5554765e-08 -389.11168 0 1446525 -389.11168 -389.11168 -1.1097984e-08 -1.3122817e-09 -1.158893e-08 -2.0392741e-08 -389.11168 0 Loop time of 0.895893 on 1 procs for 874 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.1032198 -389.111681304 -389.111681304 Force two-norm initial, final = 0.844753 2.88754e-11 Force max component initial, final = 0.726483 2.46531e-11 Final line search alpha, max atom move = 1 2.46531e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73863 | 0.73863 | 0.73863 | 0.0 | 82.45 Neigh | 0.055719 | 0.055719 | 0.055719 | 0.0 | 6.22 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 2.93 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.07429 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446525 -389.16899 -389.16899 -326.33111 -263.0061 -109.15508 -606.83213 -389.16899 0 1446600 -389.17641 -389.17641 -28.226836 -55.539003 -14.99604 -14.145465 -389.17641 0 1446700 -389.17679 -389.17679 -1.9118067 -2.5672813 0.079408259 -3.2475472 -389.17679 0 1446800 -389.1768 -389.1768 -2.5744619 -2.5200358 -1.6475871 -3.5557628 -389.1768 0 1446900 -389.1768 -389.1768 -0.57596671 -0.061354901 -1.191928 -0.47461722 -389.1768 0 1447000 -389.1768 -389.1768 0.32437733 0.29602497 0.75167986 -0.074572842 -389.1768 0 1447100 -389.1768 -389.1768 0.0075829941 0.0072559105 0.026143205 -0.010650133 -389.1768 0 1447200 -389.1768 -389.1768 0.064014324 0.069927944 0.035863738 0.086251289 -389.1768 0 1447300 -389.1768 -389.1768 2.3344173e-05 0.00075647144 -0.0008692822 0.00018284328 -389.1768 0 1447400 -389.1768 -389.1768 2.0768307e-08 2.8650738e-07 4.7518507e-08 -2.7172096e-07 -389.1768 0 1447443 -389.1768 -389.1768 1.0141366e-07 4.986538e-08 7.3051921e-08 1.8132368e-07 -389.1768 0 Loop time of 0.95981 on 1 procs for 918 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168994235 -389.176802311 -389.176802311 Force two-norm initial, final = 0.833826 2.44798e-10 Force max component initial, final = 0.732969 2.19037e-10 Final line search alpha, max atom move = 1 2.19037e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81648 | 0.81648 | 0.81648 | 0.0 | 85.07 Neigh | 0.03223 | 0.03223 | 0.03223 | 0.0 | 3.36 Comm | 0.027872 | 0.027872 | 0.027872 | 0.0 | 2.90 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.09 Other | | 0.08214 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 78 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 : 1447443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447443 -389.24309 -389.24309 -296.98167 -211.30585 -105.49937 -574.13979 -389.24309 0 1447500 -389.24893 -389.24893 14.073691 35.202053 -16.771485 23.790505 -389.24893 0 1447600 -389.24922 -389.24922 7.0443417 20.018844 5.8631753 -4.748994 -389.24922 0 1447700 -389.24926 -389.24926 7.9435659 20.466584 2.0792512 1.2848629 -389.24926 0 1447800 -389.24929 -389.24929 0.70461594 -0.61884542 0.29998992 2.4327033 -389.24929 0 1447900 -389.24931 -389.24931 0.72421514 1.4453536 0.84495559 -0.11766382 -389.24931 0 1448000 -389.24931 -389.24931 0.5357936 0.99807272 0.67203526 -0.062727191 -389.24931 0 1448100 -389.24931 -389.24931 0.41065124 0.3454051 1.0006755 -0.11412684 -389.24931 0 1448200 -389.24931 -389.24931 -0.31532811 -0.38478634 -0.17450907 -0.38668892 -389.24931 0 1448300 -389.24931 -389.24931 -0.0046498317 -0.0039933092 -0.0082331118 -0.0017230741 -389.24931 0 1448400 -389.24931 -389.24931 -0.00068243518 -0.0012497005 -0.00090710886 0.00010950386 -389.24931 0 1448500 -389.24931 -389.24931 -0.00011027888 -0.00011259078 -0.00011083632 -0.00010740954 -389.24931 0 1448588 -389.24931 -389.24931 -1.2816177e-08 -1.5625855e-08 -3.2099929e-08 9.2772533e-09 -389.24931 0 Loop time of 1.23595 on 1 procs for 1145 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 = -389.243089424 -389.249309003 -389.249309003 Force two-norm initial, final = 0.772155 1.08114e-10 Force max component initial, final = 0.69297 3.87167e-11 Final line search alpha, max atom move = 1 3.87167e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98093 | 0.98093 | 0.98093 | 0.0 | 79.37 Neigh | 0.11742 | 0.11742 | 0.11742 | 0.0 | 9.50 Comm | 0.03852 | 0.03852 | 0.03852 | 0.0 | 3.12 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.08 Other | | 0.09776 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 273 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448588 -389.31653 -389.31653 -253.6735 -156.03654 -94.058005 -510.92596 -389.31653 0 1448600 -389.31959 -389.31959 -40.621198 -49.171281 -51.054719 -21.637594 -389.31959 0 1448700 -389.32084 -389.32084 -9.038431 -14.713238 1.8513718 -14.253427 -389.32084 0 1448800 -389.32087 -389.32087 0.05600039 -1.0944459 2.1021151 -0.83966798 -389.32087 0 1448900 -389.32087 -389.32087 -0.014633448 -0.45611196 0.066618717 0.3455929 -389.32087 0 1449000 -389.32087 -389.32087 -0.0058409083 -0.00087383712 -0.0079675538 -0.0086813341 -389.32087 0 1449100 -389.32087 -389.32087 -2.6627758e-06 2.0434612e-05 1.3028707e-05 -4.1451647e-05 -389.32087 0 1449200 -389.32087 -389.32087 1.3858276e-06 1.4025276e-06 1.4221369e-06 1.3328183e-06 -389.32087 0 1449300 -389.32087 -389.32087 -2.3330506e-09 2.3628479e-08 -5.1871068e-08 2.1243437e-08 -389.32087 0 1449400 -389.32087 -389.32087 -3.18094e-09 2.210733e-09 -3.1327391e-09 -8.6208139e-09 -389.32087 0 1449435 -389.32087 -389.32087 2.4869355e-09 2.5400597e-09 2.0286892e-09 2.8920576e-09 -389.32087 0 Loop time of 0.868402 on 1 procs for 847 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316529141 -389.320871777 -389.320871777 Force two-norm initial, final = 0.673832 7.50865e-12 Force max component initial, final = 0.616292 3.48906e-12 Final line search alpha, max atom move = 1 3.48906e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7267 | 0.7267 | 0.7267 | 0.0 | 83.68 Neigh | 0.043192 | 0.043192 | 0.043192 | 0.0 | 4.97 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 2.91 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.09 Other | | 0.07228 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449435 -389.38079 -389.38079 -204.35673 -108.67357 -76.73043 -427.66621 -389.38079 0 1449500 -389.38332 -389.38332 4.0056034 7.8009888 -12.935795 17.151616 -389.38332 0 1449600 -389.38344 -389.38344 -0.7371887 -0.63251324 -0.76390631 -0.81514654 -389.38344 0 1449700 -389.38344 -389.38344 0.019874355 -0.01079154 0.086646239 -0.016231634 -389.38344 0 1449800 -389.38344 -389.38344 0.00057416616 -0.0028840413 -0.0031274706 0.0077340103 -389.38344 0 1449900 -389.38344 -389.38344 3.727159e-06 8.4064067e-06 -2.5016097e-06 5.2766801e-06 -389.38344 0 1450000 -389.38344 -389.38344 1.0692471e-07 2.8968828e-08 1.9249982e-07 9.9305475e-08 -389.38344 0 1450039 -389.38344 -389.38344 -2.6733013e-09 -5.553909e-10 -2.7707263e-09 -4.6937868e-09 -389.38344 0 Loop time of 0.603146 on 1 procs for 604 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380791862 -389.383442425 -389.383442425 Force two-norm initial, final = 0.554768 8.94525e-12 Force max component initial, final = 0.515611 5.65995e-12 Final line search alpha, max atom move = 1 5.65995e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49768 | 0.49768 | 0.49768 | 0.0 | 82.51 Neigh | 0.038135 | 0.038135 | 0.038135 | 0.0 | 6.32 Comm | 0.017921 | 0.017921 | 0.017921 | 0.0 | 2.97 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.10 Other | | 0.04868 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 89 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450039 -389.42929 -389.42929 -154.95449 -75.970054 -56.019009 -332.8744 -389.42929 0 1450100 -389.43058 -389.43058 -30.525471 -21.388576 -24.281289 -45.906548 -389.43058 0 1450200 -389.43065 -389.43065 -0.015643783 -0.95346664 0.67087387 0.23566142 -389.43065 0 1450300 -389.43065 -389.43065 1.1281953 1.4320326 -0.16078637 2.1133395 -389.43065 0 1450400 -389.43065 -389.43065 -0.012180494 -0.067019365 0.0058534813 0.0246244 -389.43065 0 1450500 -389.43065 -389.43065 -0.0049464952 0.0078397318 0.02038481 -0.043064027 -389.43065 0 Loop time of 0.504189 on 1 procs for 461 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429290936 -389.430649949 -389.430649949 Force two-norm initial, final = 0.426412 5.8343e-05 Force max component initial, final = 0.401179 5.19081e-05 Final line search alpha, max atom move = 1 5.19081e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41321 | 0.41321 | 0.41321 | 0.0 | 81.96 Neigh | 0.033793 | 0.033793 | 0.033793 | 0.0 | 6.70 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 2.99 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.09 Other | | 0.04153 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 71 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 : 1450500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450500 -389.45788 -389.45788 -105.0705 -53.056759 -34.341496 -227.81326 -389.45788 0 1450600 -389.45837 -389.45837 -7.2713783 -11.49863 -5.0572464 -5.2582583 -389.45837 0 1450700 -389.45838 -389.45838 -0.060696945 0.030278901 -0.090528235 -0.1218415 -389.45838 0 1450800 -389.45838 -389.45838 -0.042699916 0.021884162 -0.24334418 0.093360268 -389.45838 0 1450900 -389.45838 -389.45838 0.0016562602 -0.0048187504 0.033054775 -0.023267244 -389.45838 0 1451000 -389.45838 -389.45838 0.00039140924 0.00015254287 0.00057748621 0.00044419864 -389.45838 0 1451024 -389.45838 -389.45838 2.6799617e-05 7.6403601e-05 -5.2956869e-05 5.6952118e-05 -389.45838 0 Loop time of 0.557482 on 1 procs for 524 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457877324 -389.45838105 -389.45838105 Force two-norm initial, final = 0.289163 5.48569e-07 Force max component initial, final = 0.274488 1.10936e-07 Final line search alpha, max atom move = 1 1.10936e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45394 | 0.45394 | 0.45394 | 0.0 | 81.43 Neigh | 0.040127 | 0.040127 | 0.040127 | 0.0 | 7.20 Comm | 0.01669 | 0.01669 | 0.01669 | 0.0 | 2.99 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.10 Other | | 0.04608 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 86 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 : 1451024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451024 -389.4648 -389.4648 -54.558574 -31.410344 -14.317778 -117.9476 -389.4648 0 1451100 -389.46488 -389.46488 -1.5027755 6.6582705 -3.9889176 -7.1776795 -389.46488 0 1451200 -389.46488 -389.46488 -0.095655216 -0.036263244 -0.11312516 -0.13757724 -389.46488 0 1451300 -389.46488 -389.46488 -0.0029956495 0.0055824145 0.013179415 -0.027748778 -389.46488 0 1451301 -389.46488 -389.46488 0.011646193 0.0099453759 0.010683156 0.014310046 -389.46488 0 Loop time of 0.295842 on 1 procs for 277 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464798265 -389.464883243 -389.464883243 Force two-norm initial, final = 0.148747 3.00932e-05 Force max component initial, final = 0.142089 1.72399e-05 Final line search alpha, max atom move = 1 1.72399e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24922 | 0.24922 | 0.24922 | 0.0 | 84.24 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 4.42 Comm | 0.0082939 | 0.0082939 | 0.0082939 | 0.0 | 2.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.09 Other | | 0.0249 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1451301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451301 -389.45083 -389.45083 -4.6727994 -7.188405 2.279344 -9.109337 -389.45083 0 1451400 -389.45088 -389.45088 -0.0010598347 0.013756811 -0.0069825632 -0.0099537519 -389.45088 0 1451500 -389.45088 -389.45088 0.00031757119 0.00028249559 0.00035308137 0.00031713659 -389.45088 0 1451600 -389.45088 -389.45088 2.3795208e-07 -2.4354656e-06 2.2132999e-06 9.3602193e-07 -389.45088 0 1451700 -389.45088 -389.45088 -9.3778483e-09 -3.7819879e-08 4.8633725e-09 4.8229617e-09 -389.45088 0 1451710 -389.45088 -389.45088 -1.3557136e-08 -1.7181378e-08 -9.2835692e-09 -1.420646e-08 -389.45088 0 Loop time of 0.378308 on 1 procs for 409 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 = -389.450825259 -389.4508806 -389.4508806 Force two-norm initial, final = 0.0326414 3.02888e-11 Force max component initial, final = 0.0109729 2.06966e-11 Final line search alpha, max atom move = 1 2.06966e-11 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33255 | 0.33255 | 0.33255 | 0.0 | 87.90 Neigh | 0.0032008 | 0.0032008 | 0.0032008 | 0.0 | 0.85 Comm | 0.010248 | 0.010248 | 0.010248 | 0.0 | 2.71 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.03 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.10 Other | | 0.03184 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1451710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451710 -389.41892 -389.41892 45.778822 25.530948 15.383879 96.421639 -389.41892 0 1451800 -389.41926 -389.41926 -1.300241 -2.6819317 2.2283711 -3.4471624 -389.41926 0 1451900 -389.41926 -389.41926 -0.19809494 -0.21779651 -0.14318349 -0.23330482 -389.41926 0 1452000 -389.41926 -389.41926 -0.26426657 -0.56250743 -0.17078215 -0.059510127 -389.41926 0 1452100 -389.41926 -389.41926 0.002483149 0.0089218803 -0.0033874318 0.0019149984 -389.41926 0 1452151 -389.41926 -389.41926 0.00014494978 -0.00015588529 -0.0012504312 0.0018411658 -389.41926 0 Loop time of 0.462873 on 1 procs for 441 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418916114 -389.419258068 -389.419258068 Force two-norm initial, final = 0.135805 9.13049e-06 Force max component initial, final = 0.116148 2.23911e-06 Final line search alpha, max atom move = 1 2.23911e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39192 | 0.39192 | 0.39192 | 0.0 | 84.67 Neigh | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.79 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 2.96 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.09 Other | | 0.03922 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1452151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452151 -389.37368 -389.37368 93.420556 63.494725 24.485701 192.28124 -389.37368 0 1452200 -389.37449 -389.37449 -3.6899098 2.4368508 -9.5023175 -4.0042628 -389.37449 0 1452300 -389.37453 -389.37453 -0.16633669 -0.091738607 -0.14469564 -0.26257581 -389.37453 0 1452400 -389.37453 -389.37453 0.1582252 0.19799038 -0.091246179 0.36793139 -389.37453 0 1452500 -389.37453 -389.37453 0.22123615 0.21207894 0.17527302 0.27635648 -389.37453 0 1452600 -389.37453 -389.37453 -0.043917669 -0.044318376 -0.028556537 -0.058878093 -389.37453 0 1452700 -389.37453 -389.37453 0.039229045 0.065479285 0.047350226 0.004857624 -389.37453 0 1452763 -389.37453 -389.37453 0.025056757 0.021392513 0.024545989 0.029231769 -389.37453 0 Loop time of 0.62929 on 1 procs for 612 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3736754 -389.374525715 -389.374525715 Force two-norm initial, final = 0.260552 5.61847e-05 Force max component initial, final = 0.231638 3.52124e-05 Final line search alpha, max atom move = 1 3.52124e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54078 | 0.54078 | 0.54078 | 0.0 | 85.93 Neigh | 0.0171 | 0.0171 | 0.0171 | 0.0 | 2.72 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 2.79 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.10 Other | | 0.05315 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1452763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452763 -389.3208 -389.3208 135.07119 101.89905 29.630082 273.68443 -389.3208 0 1452800 -389.32209 -389.32209 32.273956 24.790023 42.226109 29.805737 -389.32209 0 1452900 -389.32226 -389.32226 -0.057803361 -1.8061985 2.0682857 -0.43549721 -389.32226 0 1453000 -389.32226 -389.32226 0.03028321 0.092635686 -0.085382585 0.083596529 -389.32226 0 1453100 -389.32226 -389.32226 0.024903113 0.069346072 -0.0580388 0.063402067 -389.32226 0 1453200 -389.32226 -389.32226 -0.0003337761 -0.00042525004 -0.00041311191 -0.00016296634 -389.32226 0 1453277 -389.32226 -389.32226 -0.00016226148 -0.00018188565 -0.00014838829 -0.00015651051 -389.32226 0 Loop time of 0.545399 on 1 procs for 514 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 = -389.320801069 -389.3222602 -389.3222602 Force two-norm initial, final = 0.369115 3.41404e-07 Force max component initial, final = 0.329758 2.19201e-07 Final line search alpha, max atom move = 1 2.19201e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44637 | 0.44637 | 0.44637 | 0.0 | 81.84 Neigh | 0.038204 | 0.038204 | 0.038204 | 0.0 | 7.00 Comm | 0.016022 | 0.016022 | 0.016022 | 0.0 | 2.94 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.09 Other | | 0.0442 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1453277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453277 -389.37175 -389.37175 -162.19387 -63.194722 -97.134564 -326.25233 -389.37175 0 1453300 -389.37306 -389.37306 -3.4254009 -25.862604 -24.441876 40.028277 -389.37306 0 1453400 -389.37336 -389.37336 -2.1269444 -4.1904774 -2.7217822 0.53142642 -389.37336 0 1453500 -389.37336 -389.37336 -0.043233253 -0.1398292 -0.045883874 0.056013312 -389.37336 0 1453600 -389.37336 -389.37336 -0.097999579 -0.14176554 -0.071830155 -0.080403041 -389.37336 0 1453700 -389.37336 -389.37336 0.011751846 0.012274578 0.024131165 -0.0011502049 -389.37336 0 1453800 -389.37336 -389.37336 -0.0002371434 -0.00026257825 -0.00020498478 -0.00024386717 -389.37336 0 1453825 -389.37336 -389.37336 -0.00030815224 -0.00024050703 -0.00044264166 -0.00024130803 -389.37336 0 Loop time of 0.570415 on 1 procs for 548 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 = -389.371746845 -389.373364454 -389.373364454 Force two-norm initial, final = 0.429703 6.75552e-07 Force max component initial, final = 0.393194 5.33287e-07 Final line search alpha, max atom move = 1 5.33287e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46668 | 0.46668 | 0.46668 | 0.0 | 81.81 Neigh | 0.04029 | 0.04029 | 0.04029 | 0.0 | 7.06 Comm | 0.017026 | 0.017026 | 0.017026 | 0.0 | 2.98 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.04572 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 88 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 : 1453825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453825 -389.31984 -389.31984 154.9435 118.23421 31.841254 314.75504 -389.31984 0 1453900 -389.3214 -389.3214 -0.69005961 -0.9377564 -0.086261162 -1.0461613 -389.3214 0 1454000 -389.32143 -389.32143 -1.2978434 -5.4769102 2.0528783 -0.46949838 -389.32143 0 1454100 -389.32143 -389.32143 -0.39491646 -0.28038781 -0.078038095 -0.82632348 -389.32143 0 1454200 -389.32143 -389.32143 0.22182986 -0.014662775 0.39589192 0.28426042 -389.32143 0 1454300 -389.32143 -389.32143 0.0069935874 0.007662647 0.0064580805 0.0068600347 -389.32143 0 1454343 -389.32143 -389.32143 -0.00015910389 -0.0018722136 0.0006127677 0.00078213427 -389.32143 0 Loop time of 0.559858 on 1 procs for 518 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319839187 -389.321429339 -389.321429339 Force two-norm initial, final = 0.420008 2.81397e-06 Force max component initial, final = 0.37923 2.25624e-06 Final line search alpha, max atom move = 1 2.25624e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45202 | 0.45202 | 0.45202 | 0.0 | 80.74 Neigh | 0.044183 | 0.044183 | 0.044183 | 0.0 | 7.89 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.15 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.09 Other | | 0.04538 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 92 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 : 1454343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454343 -389.26952 -389.26952 177.37586 142.86368 31.425213 357.83868 -389.26952 0 1454400 -389.27136 -389.27136 -135.92734 -122.91489 -129.99357 -154.87357 -389.27136 0 1454500 -389.27146 -389.27146 6.3667716 6.0546681 7.0275425 6.0181042 -389.27146 0 1454600 -389.27146 -389.27146 -0.22436801 -0.66224529 -0.094758992 0.083900243 -389.27146 0 1454700 -389.27146 -389.27146 -0.063273286 -0.13376985 0.15290686 -0.20895687 -389.27146 0 1454800 -389.27146 -389.27146 -0.0076553309 -6.4953969e-06 -0.0089670454 -0.013992452 -389.27146 0 1454900 -389.27146 -389.27146 0.00094554228 0.00095720638 0.00091516384 0.00096425661 -389.27146 0 1455000 -389.27146 -389.27146 -0.00010009771 -0.00012172557 -9.3422155e-05 -8.5145408e-05 -389.27146 0 1455100 -389.27146 -389.27146 9.5711804e-07 9.9735441e-07 8.4962975e-07 1.0243699e-06 -389.27146 0 1455200 -389.27146 -389.27146 2.7676897e-08 5.5531484e-08 1.2818349e-08 1.4680857e-08 -389.27146 0 1455214 -389.27146 -389.27146 -2.5339178e-10 8.60384e-10 -2.9043897e-09 1.2838304e-09 -389.27146 0 Loop time of 0.91954 on 1 procs for 871 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.269524584 -389.271463907 -389.271463907 Force two-norm initial, final = 0.478072 5.53351e-12 Force max component initial, final = 0.431259 3.50222e-12 Final line search alpha, max atom move = 1 3.50222e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78304 | 0.78304 | 0.78304 | 0.0 | 85.16 Neigh | 0.030825 | 0.030825 | 0.030825 | 0.0 | 3.35 Comm | 0.026581 | 0.026581 | 0.026581 | 0.0 | 2.89 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.09 Other | | 0.07806 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1455214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455214 -389.22596 -389.22596 186.51891 155.49438 29.428287 374.63408 -389.22596 0 1455300 -389.22794 -389.22794 6.8225089 4.4908829 10.54872 5.4279241 -389.22794 0 1455400 -389.22797 -389.22797 0.13987042 -0.51740263 0.56512626 0.37188762 -389.22797 0 1455500 -389.22797 -389.22797 -0.11950748 -0.061487813 -0.20217607 -0.09485855 -389.22797 0 1455600 -389.22797 -389.22797 -0.080964203 -0.10442891 -0.045616482 -0.092847221 -389.22797 0 1455700 -389.22797 -389.22797 -0.0048925934 -0.0044923875 -0.0047046989 -0.0054806937 -389.22797 0 1455800 -389.22797 -389.22797 -0.00059439844 -0.00044169817 -0.00097531895 -0.0003661782 -389.22797 0 1455900 -389.22797 -389.22797 -2.9373209e-05 -6.4383209e-05 -6.7447861e-05 4.3711442e-05 -389.22797 0 1456000 -389.22797 -389.22797 5.3123439e-07 5.2994006e-07 5.6685104e-07 4.9691206e-07 -389.22797 0 1456100 -389.22797 -389.22797 -1.095278e-09 -1.2689059e-09 -2.389572e-09 3.7264398e-10 -389.22797 0 1456200 -389.22797 -389.22797 -5.645963e-09 -1.3177005e-08 -2.1312528e-11 -3.7395717e-09 -389.22797 0 1456209 -389.22797 -389.22797 4.9378164e-09 1.7014206e-09 1.2625915e-08 4.8611355e-10 -389.22797 0 Loop time of 0.997997 on 1 procs for 995 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225961409 -389.227973007 -389.227973007 Force two-norm initial, final = 0.500668 1.59113e-11 Force max component initial, final = 0.451652 1.52308e-11 Final line search alpha, max atom move = 1 1.52308e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85236 | 0.85236 | 0.85236 | 0.0 | 85.41 Neigh | 0.032805 | 0.032805 | 0.032805 | 0.0 | 3.29 Comm | 0.028664 | 0.028664 | 0.028664 | 0.0 | 2.87 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.08302 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 74 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 : 1456209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456209 -389.19217 -389.19217 180.30815 151.74759 26.839504 362.33734 -389.19217 0 1456300 -389.19387 -389.19387 -7.2246207 -7.5507095 -9.9057411 -4.2174116 -389.19387 0 1456400 -389.19391 -389.19391 2.0828542 -2.9201381 1.8664172 7.3022834 -389.19391 0 1456500 -389.19391 -389.19391 0.87825005 0.78997806 0.65610233 1.1886698 -389.19391 0 1456600 -389.19391 -389.19391 0.2284272 -0.22557947 0.70718415 0.20367693 -389.19391 0 1456700 -389.19391 -389.19391 0.23837117 0.42986662 0.1745246 0.11072229 -389.19391 0 1456800 -389.19391 -389.19391 0.12478809 0.32608061 0.064457791 -0.016174129 -389.19391 0 1456900 -389.19391 -389.19391 0.068250103 0.049055288 -0.03517001 0.19086503 -389.19391 0 1457000 -389.19391 -389.19391 -0.00025196248 -1.6832219e-05 -0.00018373456 -0.00055532066 -389.19391 0 1457059 -389.19391 -389.19391 -0.00072937249 0.0010385636 -0.0013059311 -0.00192075 -389.19391 0 Loop time of 0.84325 on 1 procs for 850 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192165449 -389.19391176 -389.19391176 Force two-norm initial, final = 0.482797 3.18885e-06 Force max component initial, final = 0.436987 2.31619e-06 Final line search alpha, max atom move = 1 2.31619e-06 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71597 | 0.71597 | 0.71597 | 0.0 | 84.91 Neigh | 0.034752 | 0.034752 | 0.034752 | 0.0 | 4.12 Comm | 0.023846 | 0.023846 | 0.023846 | 0.0 | 2.83 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.06773 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 74 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 : 1457059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457059 -389.16932 -389.16932 157.59963 128.20498 24.092191 320.50171 -389.16932 0 1457100 -389.17041 -389.17041 -25.698186 -21.609685 -29.57114 -25.913732 -389.17041 0 1457200 -389.17053 -389.17053 1.0679746 2.9924141 0.64562371 -0.43411388 -389.17053 0 1457300 -389.17053 -389.17053 1.3251832 2.3956391 0.74119418 0.83871629 -389.17053 0 1457400 -389.17053 -389.17053 0.50556599 -0.095687609 1.2063205 0.40606505 -389.17053 0 1457500 -389.17053 -389.17053 0.025471592 0.024059967 0.027179589 0.025175218 -389.17053 0 1457600 -389.17053 -389.17053 0.00058555784 0.0066004862 -0.00066558839 -0.0041782242 -389.17053 0 1457700 -389.17053 -389.17053 8.5685497e-05 5.2935887e-05 0.00013283292 7.1287685e-05 -389.17053 0 1457800 -389.17053 -389.17053 -3.0191579e-07 -2.797999e-07 4.5414263e-07 -1.0800901e-06 -389.17053 0 1457900 -389.17053 -389.17053 8.0608428e-09 2.4464206e-09 -1.9549316e-09 2.369104e-08 -389.17053 0 1457933 -389.17053 -389.17053 1.8920004e-09 2.6895479e-09 9.2557466e-10 2.0608785e-09 -389.17053 0 Loop time of 0.896428 on 1 procs for 874 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.169321549 -389.170531312 -389.170531312 Force two-norm initial, final = 0.422643 6.36697e-12 Force max component initial, final = 0.386673 3.24554e-12 Final line search alpha, max atom move = 1 3.24554e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7573 | 0.7573 | 0.7573 | 0.0 | 84.48 Neigh | 0.037671 | 0.037671 | 0.037671 | 0.0 | 4.20 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 2.82 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.07511 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1457933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457933 -389.15713 -389.15713 121.25318 86.315849 21.690129 255.75356 -389.15713 0 1458000 -389.15773 -389.15773 -1.8927788 -2.2065887 -1.3420234 -2.1297244 -389.15773 0 1458100 -389.15775 -389.15775 0.52406344 0.033305955 0.72561023 0.81327415 -389.15775 0 1458200 -389.15775 -389.15775 0.090792359 0.16378519 0.045480524 0.063111359 -389.15775 0 1458300 -389.15775 -389.15775 -1.1557597 -1.3475846 -0.99744829 -1.1222464 -389.15775 0 1458365 -389.15775 -389.15775 -0.02907385 -0.0046744887 0.019688887 -0.10223595 -389.15775 0 Loop time of 0.450125 on 1 procs for 432 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157132931 -389.157752182 -389.157752182 Force two-norm initial, final = 0.329333 0.00013146 Force max component initial, final = 0.308656 0.000123372 Final line search alpha, max atom move = 1 0.000123372 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36764 | 0.36764 | 0.36764 | 0.0 | 81.67 Neigh | 0.03272 | 0.03272 | 0.03272 | 0.0 | 7.27 Comm | 0.013421 | 0.013421 | 0.013421 | 0.0 | 2.98 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.09 Other | | 0.03589 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1458365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458365 -389.1547 -389.1547 76.985889 32.773507 20.37594 177.80822 -389.1547 0 1458400 -389.15485 -389.15485 -6.2907378 -9.0816397 -7.8974389 -1.8931349 -389.15485 0 1458500 -389.15488 -389.15488 -5.1080646 -5.1472071 -2.8310275 -7.3459593 -389.15488 0 1458600 -389.15489 -389.15489 -4.9533064 -3.7907628 -6.5339779 -4.5351785 -389.15489 0 1458700 -389.15489 -389.15489 -3.1080235 -3.9096941 -2.230618 -3.1837583 -389.15489 0 1458800 -389.1549 -389.1549 -0.43658114 -0.34904435 -0.63546967 -0.3252294 -389.1549 0 1458900 -389.1549 -389.1549 -0.22094231 -0.26870464 -0.31807546 -0.076046816 -389.1549 0 1459000 -389.1549 -389.1549 -0.38374866 -0.41132479 -0.28082984 -0.45909135 -389.1549 0 1459100 -389.1549 -389.1549 0.023616632 0.00022116928 0.023510728 0.047117997 -389.1549 0 1459200 -389.1549 -389.1549 -7.9269849e-06 0.00015789539 -0.0001497859 -3.1890445e-05 -389.1549 0 1459300 -389.1549 -389.1549 -2.1175593e-08 5.6306831e-07 -1.9440706e-06 1.3174755e-06 -389.1549 0 1459400 -389.1549 -389.1549 8.2354137e-08 2.8587833e-07 4.7007242e-08 -8.5823162e-08 -389.1549 0 1459460 -389.1549 -389.1549 9.2888734e-09 -1.6251029e-08 1.7995811e-08 2.6121838e-08 -389.1549 0 Loop time of 1.10127 on 1 procs for 1095 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.154697654 -389.154900425 -389.154900425 Force two-norm initial, final = 0.220529 4.46839e-11 Force max component initial, final = 0.214639 3.15302e-11 Final line search alpha, max atom move = 1 3.15302e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95073 | 0.95073 | 0.95073 | 0.0 | 86.33 Neigh | 0.028989 | 0.028989 | 0.028989 | 0.0 | 2.63 Comm | 0.029949 | 0.029949 | 0.029949 | 0.0 | 2.72 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.10 Other | | 0.09028 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1459460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459460 -389.16121 -389.16121 30.946515 -22.944427 21.102315 94.681658 -389.16121 0 1459500 -389.16128 -389.16128 2.7873363 -0.115359 2.2057572 6.2716108 -389.16128 0 1459600 -389.16129 -389.16129 1.4956541 0.22751283 2.0301391 2.2293105 -389.16129 0 1459700 -389.16129 -389.16129 0.84348713 0.32109258 1.1947576 1.0146112 -389.16129 0 1459800 -389.16129 -389.16129 0.79966818 0.89331085 0.028707911 1.4769858 -389.16129 0 1459900 -389.16129 -389.16129 0.0071967588 0.0063741069 0.0083263503 0.0068898193 -389.16129 0 1460000 -389.16129 -389.16129 0.00026230646 0.00025504648 0.00028094288 0.00025093002 -389.16129 0 1460100 -389.16129 -389.16129 7.2044192e-07 6.9886243e-07 8.4975713e-07 6.1270619e-07 -389.16129 0 1460200 -389.16129 -389.16129 1.9662847e-08 6.390474e-08 -4.004712e-08 3.5130921e-08 -389.16129 0 1460274 -389.16129 -389.16129 7.3464121e-09 1.0256633e-08 6.4634724e-09 5.3191306e-09 -389.16129 0 Loop time of 0.810515 on 1 procs for 814 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 = -389.161209184 -389.16128701 -389.16128701 Force two-norm initial, final = 0.123689 2.13885e-11 Force max component initial, final = 0.11431 1.23843e-11 Final line search alpha, max atom move = 1 1.23843e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7101 | 0.7101 | 0.7101 | 0.0 | 87.61 Neigh | 0.0080745 | 0.0080745 | 0.0080745 | 0.0 | 1.00 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 2.71 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.10 Other | | 0.06941 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1460274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460274 -389.17612 -389.17612 -12.402422 -73.312806 23.410046 12.695495 -389.17612 0 1460300 -389.17635 -389.17635 -2.5821338 -9.5564953 4.8412835 -3.0311896 -389.17635 0 1460400 -389.17635 -389.17635 0.23411847 0.34866765 -0.13036754 0.48405531 -389.17635 0 1460500 -389.17635 -389.17635 0.084741665 0.19299556 0.080646077 -0.019416644 -389.17635 0 1460600 -389.17635 -389.17635 0.035676805 0.089652792 0.021999423 -0.0046218005 -389.17635 0 1460620 -389.17635 -389.17635 0.039347804 0.11657885 -0.015891287 0.017355848 -389.17635 0 Loop time of 0.337329 on 1 procs for 346 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 = -389.176119408 -389.176350647 -389.176350647 Force two-norm initial, final = 0.107159 0.000151744 Force max component initial, final = 0.0885147 0.000140763 Final line search alpha, max atom move = 1 0.000140763 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29241 | 0.29241 | 0.29241 | 0.0 | 86.68 Neigh | 0.0078228 | 0.0078228 | 0.0078228 | 0.0 | 2.32 Comm | 0.0091283 | 0.0091283 | 0.0091283 | 0.0 | 2.71 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.10 Other | | 0.02755 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1460620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460620 -389.19891 -389.19891 -50.322576 -113.72025 25.569538 -62.817016 -389.19891 0 1460700 -389.19945 -389.19945 2.7027057 3.7364024 0.25323926 4.1184754 -389.19945 0 1460800 -389.19945 -389.19945 0.6357909 1.1260541 1.0906256 -0.30930702 -389.19945 0 1460900 -389.19946 -389.19946 0.6529215 1.7975938 0.28317432 -0.12200366 -389.19946 0 1461000 -389.19946 -389.19946 -0.032106083 -0.017036524 0.02632298 -0.10560471 -389.19946 0 1461100 -389.19946 -389.19946 6.4003284e-05 -0.00030843236 -0.0054749615 0.0059754037 -389.19946 0 1461200 -389.19946 -389.19946 -0.013690037 -0.0238469 -0.012702548 -0.0045206626 -389.19946 0 1461300 -389.19946 -389.19946 -0.00044958601 -0.00049063554 -0.00054332671 -0.00031479577 -389.19946 0 1461400 -389.19946 -389.19946 -1.3909583e-06 -1.4441177e-06 -1.3398136e-06 -1.3889437e-06 -389.19946 0 1461500 -389.19946 -389.19946 -7.5746756e-09 1.3857386e-08 9.3282652e-10 -3.751424e-08 -389.19946 0 1461536 -389.19946 -389.19946 -1.4075147e-08 -2.3873186e-08 5.0786718e-10 -1.8860123e-08 -389.19946 0 Loop time of 0.89942 on 1 procs for 916 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198905071 -389.199456534 -389.199456534 Force two-norm initial, final = 0.175072 3.68303e-11 Force max component initial, final = 0.137293 2.88229e-11 Final line search alpha, max atom move = 1 2.88229e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79063 | 0.79063 | 0.79063 | 0.0 | 87.90 Neigh | 0.0046737 | 0.0046737 | 0.0046737 | 0.0 | 0.52 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 2.75 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.10 Other | | 0.07835 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 8 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 : 1461536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461536 -389.22863 -389.22863 -80.750142 -141.31243 26.469647 -127.40764 -389.22863 0 1461600 -389.2295 -389.2295 1.1220696 6.4846663 3.0434366 -6.1618939 -389.2295 0 1461700 -389.22951 -389.22951 -0.014458552 0.10097737 -0.083181201 -0.061171827 -389.22951 0 1461800 -389.22951 -389.22951 -0.032256801 -0.031508009 -0.037481099 -0.027781296 -389.22951 0 1461900 -389.22951 -389.22951 -7.1198167e-06 4.0793191e-05 4.8720097e-05 -0.00011087274 -389.22951 0 1462000 -389.22951 -389.22951 -1.8743383e-07 -1.8791319e-07 -1.8576516e-07 -1.8862315e-07 -389.22951 0 1462014 -389.22951 -389.22951 4.3303031e-08 4.394329e-08 3.9718597e-08 4.6247206e-08 -389.22951 0 Loop time of 0.489919 on 1 procs for 478 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 = -389.228628584 -389.229513342 -389.229513342 Force two-norm initial, final = 0.247297 1.01432e-10 Force max component initial, final = 0.170582 5.5825e-11 Final line search alpha, max atom move = 1 5.5825e-11 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42043 | 0.42043 | 0.42043 | 0.0 | 85.82 Neigh | 0.014748 | 0.014748 | 0.014748 | 0.0 | 3.01 Comm | 0.013622 | 0.013622 | 0.013622 | 0.0 | 2.78 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.10 Other | | 0.04056 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1462014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462014 -389.2635 -389.2635 -100.54235 -152.25766 25.77477 -175.14415 -389.2635 0 1462100 -389.26459 -389.26459 2.588245 1.3313756 3.963356 2.4700034 -389.26459 0 1462200 -389.26459 -389.26459 -0.14947293 -0.32783792 -0.36325485 0.24267399 -389.26459 0 1462300 -389.26459 -389.26459 -0.033736171 -0.013001887 0.04994279 -0.13814942 -389.26459 0 1462400 -389.26459 -389.26459 -0.044694597 -0.062557273 0.00091769094 -0.072444209 -389.26459 0 1462500 -389.26459 -389.26459 -0.00080271532 0.00019318203 -0.0022616981 -0.00033962991 -389.26459 0 1462600 -389.26459 -389.26459 -1.823506e-06 -4.2540876e-06 -1.1832628e-06 -3.316753e-08 -389.26459 0 1462700 -389.26459 -389.26459 -1.0233524e-05 -7.490485e-06 -1.7059716e-05 -6.1503719e-06 -389.26459 0 1462800 -389.26459 -389.26459 4.5389831e-08 6.9293856e-08 5.8243005e-08 8.6326333e-09 -389.26459 0 1462848 -389.26459 -389.26459 1.0476395e-08 8.8496856e-09 1.2721021e-08 9.8584783e-09 -389.26459 0 Loop time of 0.836826 on 1 procs for 834 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263502605 -389.264592295 -389.264592295 Force two-norm initial, final = 0.296732 2.40963e-11 Force max component initial, final = 0.211383 1.53472e-11 Final line search alpha, max atom move = 1 1.53472e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73732 | 0.73732 | 0.73732 | 0.0 | 88.11 Neigh | 0.0052454 | 0.0052454 | 0.0052454 | 0.0 | 0.63 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 2.71 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.10 Other | | 0.07057 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1462848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462848 -389.30067 -389.30067 -107.85565 -145.65445 24.012818 -201.92531 -389.30067 0 1462900 -389.30171 -389.30171 4.6441388 2.6644127 6.8265993 4.4414044 -389.30171 0 1463000 -389.30176 -389.30176 1.0350631 -0.395026 0.98828689 2.5119285 -389.30176 0 1463100 -389.30176 -389.30176 0.43557308 0.68368624 0.031847459 0.59118554 -389.30176 0 1463200 -389.30176 -389.30176 0.021768483 0.079035594 0.043396831 -0.057126977 -389.30176 0 1463300 -389.30176 -389.30176 0.001421148 0.0017335597 0.0021163683 0.00041351601 -389.30176 0 1463357 -389.30176 -389.30176 -7.4261466e-05 -0.00085700997 -0.00014346164 0.0007776872 -389.30176 0 Loop time of 0.51916 on 1 procs for 509 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300667667 -389.301755965 -389.301755965 Force two-norm initial, final = 0.315314 1.41341e-06 Force max component initial, final = 0.243653 1.03403e-06 Final line search alpha, max atom move = 1 1.03403e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44779 | 0.44779 | 0.44779 | 0.0 | 86.25 Neigh | 0.012452 | 0.012452 | 0.012452 | 0.0 | 2.40 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 2.82 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.10 Other | | 0.04365 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1463357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463357 -389.33626 -389.33626 -103.0809 -124.75369 22.38714 -206.87615 -389.33626 0 1463400 -389.33709 -389.33709 -0.352471 3.4994447 6.2563472 -10.813205 -389.33709 0 1463500 -389.33715 -389.33715 -1.0124188 -0.9787966 -2.264155 0.20569515 -389.33715 0 1463600 -389.33715 -389.33715 -1.5735068 -1.1711016 -2.9472628 -0.60215608 -389.33715 0 1463700 -389.33715 -389.33715 -0.38038717 -0.32894241 -0.01414521 -0.7980739 -389.33715 0 1463800 -389.33715 -389.33715 -0.074122589 -0.061560389 -0.10743369 -0.053373688 -389.33715 0 1463900 -389.33715 -389.33715 -0.014665265 -0.010247415 -0.023413882 -0.010334497 -389.33715 0 1464000 -389.33715 -389.33715 -0.021286474 -0.026064492 -0.012287933 -0.025506997 -389.33715 0 1464100 -389.33715 -389.33715 0.00063961532 0.00094570705 0.00034465786 0.00062848104 -389.33715 0 1464200 -389.33715 -389.33715 7.6614978e-07 8.5248023e-07 7.2584281e-07 7.2012631e-07 -389.33715 0 1464300 -389.33715 -389.33715 1.0356595e-08 1.4950385e-08 1.7010038e-08 -8.9063709e-10 -389.33715 0 1464343 -389.33715 -389.33715 -1.1151794e-09 1.0312665e-09 2.5981649e-10 -4.6366211e-09 -389.33715 0 Loop time of 0.98161 on 1 procs for 986 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336255603 -389.337148625 -389.337148625 Force two-norm initial, final = 0.303642 6.95941e-12 Force max component initial, final = 0.249573 5.5938e-12 Final line search alpha, max atom move = 1 5.5938e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84767 | 0.84767 | 0.84767 | 0.0 | 86.36 Neigh | 0.023722 | 0.023722 | 0.023722 | 0.0 | 2.42 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.10 Other | | 0.08182 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 54 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 : 1464343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464343 -389.36576 -389.36576 -87.421315 -95.081739 22.62929 -189.8115 -389.36576 0 1464400 -389.36631 -389.36631 -8.6133313 -6.9370674 -12.202391 -6.7005351 -389.36631 0 1464500 -389.36633 -389.36633 -3.186132 -1.8716016 -4.8925542 -2.7942401 -389.36633 0 1464600 -389.36634 -389.36634 -3.3265419 -1.8444331 -3.0104778 -5.124715 -389.36634 0 1464700 -389.36634 -389.36634 0.41452077 -1.2989723 -3.6449178 6.1874524 -389.36634 0 1464800 -389.36634 -389.36634 -0.007536306 -0.080581836 -0.04686855 0.10484147 -389.36634 0 1464900 -389.36634 -389.36634 -0.00076205971 -0.0014493898 -0.00044887033 -0.000387919 -389.36634 0 1465000 -389.36634 -389.36634 -2.8175485e-05 -9.6859241e-05 -0.00015284924 0.00016518203 -389.36634 0 1465083 -389.36634 -389.36634 -4.164233e-05 -4.5911819e-05 -4.6218247e-05 -3.2796925e-05 -389.36634 0 Loop time of 0.783551 on 1 procs for 740 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365764715 -389.366344571 -389.366344571 Force two-norm initial, final = 0.264915 8.80853e-08 Force max component initial, final = 0.228941 5.57305e-08 Final line search alpha, max atom move = 1 5.57305e-08 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67 | 0.67 | 0.67 | 0.0 | 85.51 Neigh | 0.025845 | 0.025845 | 0.025845 | 0.0 | 3.30 Comm | 0.021511 | 0.021511 | 0.021511 | 0.0 | 2.75 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.09 Other | | 0.06534 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1465083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465083 -389.38464 -389.38464 -63.849428 -64.017323 25.618917 -153.14988 -389.38464 0 1465100 -389.38485 -389.38485 22.258931 29.65812 26.195865 10.922808 -389.38485 0 1465200 -389.3849 -389.3849 -0.17263479 -1.1805456 -2.2876535 2.9502948 -389.3849 0 1465300 -389.3849 -389.3849 -0.014391035 -0.044833524 -0.06727517 0.068935589 -389.3849 0 1465400 -389.3849 -389.3849 -0.0060609957 -0.061219124 0.054383107 -0.01134697 -389.3849 0 1465466 -389.3849 -389.3849 -0.0082491926 -0.0068043331 -0.0031744882 -0.014768757 -389.3849 0 Loop time of 0.388783 on 1 procs for 383 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 = -389.3846388 -389.384902375 -389.384902375 Force two-norm initial, final = 0.205887 4.94016e-05 Force max component initial, final = 0.184691 1.78116e-05 Final line search alpha, max atom move = 1 1.78116e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33203 | 0.33203 | 0.33203 | 0.0 | 85.40 Neigh | 0.013689 | 0.013689 | 0.013689 | 0.0 | 3.52 Comm | 0.010741 | 0.010741 | 0.010741 | 0.0 | 2.76 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.10 Other | | 0.03185 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1465466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465466 -389.38892 -389.38892 -34.871293 -37.92087 33.142344 -99.835353 -389.38892 0 1465500 -389.38897 -389.38897 10.472339 13.963189 -2.2996272 19.753454 -389.38897 0 1465600 -389.38898 -389.38898 -0.092351386 0.15616389 -0.28542598 -0.14779207 -389.38898 0 1465700 -389.38898 -389.38898 -0.0077723734 -0.004471162 -0.0078072779 -0.01103868 -389.38898 0 1465800 -389.38898 -389.38898 -0.0042600985 0.0052245726 -0.010854267 -0.0071506012 -389.38898 0 1465812 -389.38898 -389.38898 -0.0010577946 0.0045331072 -0.0025601413 -0.0051463497 -389.38898 0 Loop time of 0.354439 on 1 procs for 346 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 = -389.388920977 -389.388981778 -389.388981778 Force two-norm initial, final = 0.13531 8.97863e-06 Force max component initial, final = 0.120383 6.20593e-06 Final line search alpha, max atom move = 1 6.20593e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30553 | 0.30553 | 0.30553 | 0.0 | 86.20 Neigh | 0.0090337 | 0.0090337 | 0.0090337 | 0.0 | 2.55 Comm | 0.0097401 | 0.0097401 | 0.0097401 | 0.0 | 2.75 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.09 Other | | 0.02975 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1465812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465812 -389.37593 -389.37593 -0.91601544 -16.524043 45.316501 -31.540505 -389.37593 0 1465900 -389.37601 -389.37601 0.54900824 0.72950749 0.80019213 0.11732509 -389.37601 0 1466000 -389.37601 -389.37601 0.33188441 0.39590017 0.35634047 0.24341259 -389.37601 0 1466100 -389.37601 -389.37601 0.042674541 0.219664 -0.086342296 -0.0052980811 -389.37601 0 1466200 -389.37601 -389.37601 -0.093662724 -0.091103663 -0.10393851 -0.085946003 -389.37601 0 1466254 -389.37601 -389.37601 -0.013166861 -0.015604981 -0.0067507321 -0.01714487 -389.37601 0 Loop time of 0.43162 on 1 procs for 442 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375932404 -389.376011735 -389.376011735 Force two-norm initial, final = 0.0771359 2.91494e-05 Force max component initial, final = 0.0546399 2.06732e-05 Final line search alpha, max atom move = 1 2.06732e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38171 | 0.38171 | 0.38171 | 0.0 | 88.44 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.26 Comm | 0.011394 | 0.011394 | 0.011394 | 0.0 | 2.64 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.11 Other | | 0.03685 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1466254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466254 -389.34484 -389.34484 39.739859 5.4111394 60.842902 52.965535 -389.34484 0 1466300 -389.34526 -389.34526 -0.83435265 0.89545631 -1.5878966 -1.8106176 -389.34526 0 1466400 -389.34527 -389.34527 -0.025688584 -0.044884741 0.54417661 -0.57635762 -389.34527 0 1466500 -389.34527 -389.34527 0.23392862 0.28782781 0.22144769 0.19251036 -389.34527 0 1466600 -389.34527 -389.34527 -0.02036507 -0.049737657 -0.017766904 0.0064093514 -389.34527 0 1466700 -389.34527 -389.34527 -3.8620676e-05 2.6795062e-05 0.00024852565 -0.00039118274 -389.34527 0 1466800 -389.34527 -389.34527 -5.4893985e-08 -5.0920154e-08 -5.5236218e-08 -5.8525582e-08 -389.34527 0 1466900 -389.34527 -389.34527 1.4801318e-09 -5.6985572e-10 4.160585e-09 8.4966615e-10 -389.34527 0 1466916 -389.34527 -389.34527 -7.7498283e-11 3.4557234e-09 2.6167377e-10 -3.949892e-09 -389.34527 0 Loop time of 0.658992 on 1 procs for 662 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3448413 -389.345266778 -389.345266778 Force two-norm initial, final = 0.120383 6.6655e-12 Force max component initial, final = 0.073361 4.76267e-12 Final line search alpha, max atom move = 1 4.76267e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58224 | 0.58224 | 0.58224 | 0.0 | 88.35 Neigh | 0.0024326 | 0.0024326 | 0.0024326 | 0.0 | 0.37 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 2.64 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.09 Other | | 0.0562 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1466916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466916 -389.29698 -389.29698 89.047738 38.459273 77.686371 150.99757 -389.29698 0 1467000 -389.29818 -389.29818 4.7823764 28.181675 0.10407069 -13.938616 -389.29818 0 1467100 -389.29819 -389.29819 -0.037321897 -0.082322045 -0.025999767 -0.0036438784 -389.29819 0 1467200 -389.29819 -389.29819 -0.0002149901 -0.00015445368 0.0017930724 -0.002283589 -389.29819 0 1467300 -389.29819 -389.29819 -0.0038283368 -0.0032620864 -0.004484935 -0.003737989 -389.29819 0 1467400 -389.29819 -389.29819 -3.3294965e-07 1.3446308e-06 -3.3614716e-06 1.0179919e-06 -389.29819 0 1467500 -389.29819 -389.29819 -3.1558032e-08 4.1822053e-08 -5.9946872e-08 -7.6549277e-08 -389.29819 0 1467537 -389.29819 -389.29819 3.0865563e-08 1.4466012e-08 3.3371025e-08 4.4759652e-08 -389.29819 0 Loop time of 0.631497 on 1 procs for 621 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296984433 -389.298192934 -389.298192934 Force two-norm initial, final = 0.236684 7.75677e-11 Force max component initial, final = 0.18208 5.39733e-11 Final line search alpha, max atom move = 1 5.39733e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54786 | 0.54786 | 0.54786 | 0.0 | 86.76 Neigh | 0.013341 | 0.013341 | 0.013341 | 0.0 | 2.11 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.77 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.10 Other | | 0.05205 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1467537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467537 -389.23627 -389.23627 144.10178 83.53644 93.323563 255.44533 -389.23627 0 1467600 -389.23868 -389.23868 -21.177552 9.4892519 -42.641576 -30.380334 -389.23868 0 1467700 -389.23875 -389.23875 -2.1587156 -2.9753366 -8.1921354 4.6913251 -389.23875 0 1467800 -389.23876 -389.23876 0.19943886 0.1105329 0.19657908 0.2912046 -389.23876 0 1467900 -389.23876 -389.23876 0.013601869 0.019932585 0.021945326 -0.0010723038 -389.23876 0 1468000 -389.23876 -389.23876 0.0013050417 0.0054453757 0.0035189489 -0.0050491995 -389.23876 0 1468100 -389.23876 -389.23876 2.9303456e-05 3.8310298e-05 2.0695783e-05 2.8904286e-05 -389.23876 0 1468200 -389.23876 -389.23876 3.0749684e-08 -1.5405007e-07 3.6521035e-07 -1.1891123e-07 -389.23876 0 1468208 -389.23876 -389.23876 -2.0160299e-08 -8.9146826e-08 1.4654684e-07 -1.1788091e-07 -389.23876 0 Loop time of 0.742804 on 1 procs for 671 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236269274 -389.238756935 -389.238756935 Force two-norm initial, final = 0.372939 2.54769e-10 Force max component initial, final = 0.308087 1.76788e-10 Final line search alpha, max atom move = 1 1.76788e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6197 | 0.6197 | 0.6197 | 0.0 | 83.43 Neigh | 0.040335 | 0.040335 | 0.040335 | 0.0 | 5.43 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.91 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.09 Other | | 0.06037 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 88 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 : 1468208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468208 -389.16913 -389.16913 199.75814 136.84772 104.99849 357.42821 -389.16913 0 1468300 -389.17328 -389.17328 -13.832685 -17.636931 -32.239507 8.378383 -389.17328 0 1468400 -389.17333 -389.17333 -1.9215675 -1.2668002 -3.7336483 -0.76425407 -389.17333 0 1468500 -389.17333 -389.17333 -2.140609 -0.12107887 -3.3242004 -2.9765479 -389.17333 0 1468600 -389.17334 -389.17334 -1.2945604 5.4806512 2.3439611 -11.708293 -389.17334 0 1468700 -389.17334 -389.17334 -0.0077902426 0.010638128 -0.033728413 -0.00028044346 -389.17334 0 1468800 -389.17334 -389.17334 0.00057603171 0.00062524321 0.00059411973 0.00050873219 -389.17334 0 1468900 -389.17334 -389.17334 -1.893983e-05 -3.8972153e-05 1.2254945e-05 -3.0102283e-05 -389.17334 0 1468945 -389.17334 -389.17334 1.6502305e-06 6.8882287e-06 9.5164063e-06 -1.1453943e-05 -389.17334 0 Loop time of 0.773655 on 1 procs for 737 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 = -389.169129147 -389.173336193 -389.173336193 Force two-norm initial, final = 0.510646 2.14677e-08 Force max component initial, final = 0.431223 1.38182e-08 Final line search alpha, max atom move = 1 1.38182e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64363 | 0.64363 | 0.64363 | 0.0 | 83.19 Neigh | 0.045439 | 0.045439 | 0.045439 | 0.0 | 5.87 Comm | 0.02232 | 0.02232 | 0.02232 | 0.0 | 2.88 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.09 Other | | 0.06142 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 98 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 : 1468945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468945 -389.10379 -389.10379 250.29259 193.99681 110.18614 446.69484 -389.10379 0 1469000 -389.10956 -389.10956 6.0723778 12.827351 17.068918 -11.679135 -389.10956 0 1469100 -389.1099 -389.1099 -0.53059661 -1.9460314 0.05936584 0.29487569 -389.1099 0 1469200 -389.1099 -389.1099 -0.26663483 -0.72883465 -0.078533915 0.0074640615 -389.1099 0 1469300 -389.1099 -389.1099 1.6302771 1.9184374 1.8214094 1.1509843 -389.1099 0 1469400 -389.1099 -389.1099 0.080290252 0.41069123 0.12869957 -0.29852004 -389.1099 0 1469500 -389.1099 -389.1099 0.00093500588 0.0012641602 0.0012215801 0.00031927736 -389.1099 0 1469600 -389.1099 -389.1099 0.00025518597 0.00025147705 0.00025227756 0.0002618033 -389.1099 0 1469700 -389.1099 -389.1099 4.3338152e-09 -6.9942463e-09 8.1415023e-08 -6.1419331e-08 -389.1099 0 1469761 -389.1099 -389.1099 1.6183698e-09 2.726995e-09 2.1749289e-09 -4.6814567e-11 -389.1099 0 Loop time of 0.855501 on 1 procs for 816 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 = -389.103786912 -389.10990494 -389.10990494 Force two-norm initial, final = 0.634849 7.85569e-12 Force max component initial, final = 0.539169 3.2937e-12 Final line search alpha, max atom move = 1 3.2937e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71914 | 0.71914 | 0.71914 | 0.0 | 84.06 Neigh | 0.041013 | 0.041013 | 0.041013 | 0.0 | 4.79 Comm | 0.024513 | 0.024513 | 0.024513 | 0.0 | 2.87 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.09 Other | | 0.06985 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 91 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 : 1469761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469761 -389.04871 -389.04871 289.46269 249.38076 107.34428 511.66303 -389.04871 0 1469800 -389.0558 -389.0558 50.241926 30.763266 75.162084 44.800427 -389.0558 0 1469900 -389.05635 -389.05635 37.740847 53.540013 29.029235 30.653294 -389.05635 0 1470000 -389.05641 -389.05641 -1.1595172 -0.69915999 -1.0843972 -1.6949945 -389.05641 0 1470100 -389.05641 -389.05641 -0.19131825 0.043319655 -0.40180153 -0.21547288 -389.05641 0 1470200 -389.05641 -389.05641 0.33004297 0.12145448 0.62488901 0.24378541 -389.05641 0 1470300 -389.05641 -389.05641 0.028269314 -0.035854712 0.090018093 0.03064456 -389.05641 0 1470400 -389.05641 -389.05641 0.034037443 0.019554829 0.046593638 0.035963862 -389.05641 0 1470500 -389.05641 -389.05641 -0.0084197452 -0.0094981865 -0.0072701912 -0.0084908579 -389.05641 0 1470600 -389.05641 -389.05641 2.3012515e-05 1.9334622e-05 2.3513809e-05 2.6189113e-05 -389.05641 0 1470700 -389.05641 -389.05641 -1.7050668e-08 4.0826957e-09 -8.8326531e-09 -4.6402047e-08 -389.05641 0 1470800 -389.05641 -389.05641 1.3083102e-09 1.230037e-09 3.1309373e-10 2.3817998e-09 -389.05641 0 1470813 -389.05641 -389.05641 1.5862855e-10 -6.2154607e-09 2.0627838e-09 4.6285626e-09 -389.05641 0 Loop time of 1.16621 on 1 procs for 1052 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048706724 -389.056408759 -389.056408759 Force two-norm initial, final = 0.73002 1.11137e-11 Force max component initial, final = 0.617968 7.51218e-12 Final line search alpha, max atom move = 1 7.51218e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99264 | 0.99264 | 0.99264 | 0.0 | 85.12 Neigh | 0.039028 | 0.039028 | 0.039028 | 0.0 | 3.35 Comm | 0.032819 | 0.032819 | 0.032819 | 0.0 | 2.81 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.09 Other | | 0.1004 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 89 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 : 1470813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470813 -389.01023 -389.01023 310.52212 294.47906 96.531347 540.55596 -389.01023 0 1470900 -389.01823 -389.01823 -34.356312 -52.333865 -13.537962 -37.19711 -389.01823 0 1471000 -389.01847 -389.01847 -1.6415896 -1.1980609 -1.2400103 -2.4866978 -389.01847 0 1471100 -389.01848 -389.01848 -1.1279687 -1.2496514 -1.840483 -0.29377177 -389.01848 0 1471200 -389.01848 -389.01848 -0.078670208 0.03881296 -0.067914116 -0.20690947 -389.01848 0 1471300 -389.01848 -389.01848 -0.0043022717 -0.019962391 -0.01865039 0.025705966 -389.01848 0 1471400 -389.01848 -389.01848 -4.3944508e-07 -2.1904754e-06 -4.8527059e-06 5.724846e-06 -389.01848 0 1471500 -389.01848 -389.01848 -2.5755634e-06 5.3136542e-07 -1.0927853e-05 2.6697978e-06 -389.01848 0 1471600 -389.01848 -389.01848 -6.0292334e-09 -1.8564076e-08 -3.6981915e-09 4.1745668e-09 -389.01848 0 1471619 -389.01848 -389.01848 1.3386816e-09 1.3330662e-08 1.0852643e-08 -2.016726e-08 -389.01848 0 Loop time of 0.87591 on 1 procs for 806 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010230094 -389.018477795 -389.018477795 Force two-norm initial, final = 0.77983 3.6086e-11 Force max component initial, final = 0.653354 2.43748e-11 Final line search alpha, max atom move = 1 2.43748e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73765 | 0.73765 | 0.73765 | 0.0 | 84.22 Neigh | 0.037495 | 0.037495 | 0.037495 | 0.0 | 4.28 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 2.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.0744 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 79 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 : 1471619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471619 -388.99019 -388.99019 306.80121 316.45772 79.227226 524.71868 -388.99019 0 1471700 -388.99722 -388.99722 17.407896 16.180491 19.222591 16.820607 -388.99722 0 1471800 -388.99748 -388.99748 -4.698206 -3.6466802 -6.6238096 -3.8241281 -388.99748 0 1471900 -388.99749 -388.99749 -5.0841347 -2.9078064 -5.9297258 -6.4148718 -388.99749 0 1472000 -388.9975 -388.9975 9.5391511 9.8907528 7.5824024 11.144298 -388.9975 0 1472100 -388.9975 -388.9975 -0.4990688 -0.42699012 -0.017639658 -1.0525766 -388.9975 0 1472200 -388.9975 -388.9975 -0.48271058 -0.77528151 -0.34016596 -0.33268427 -388.9975 0 1472300 -388.9975 -388.9975 -0.12981057 -0.10359781 -0.046306962 -0.23952694 -388.9975 0 1472400 -388.9975 -388.9975 -0.09284851 -0.074768762 -0.15744804 -0.046328731 -388.9975 0 1472500 -388.9975 -388.9975 -0.00022094839 0.0012848296 -0.00096645546 -0.00098121929 -388.9975 0 1472600 -388.9975 -388.9975 -7.427033e-07 -7.3827055e-07 4.933835e-07 -1.9832229e-06 -388.9975 0 1472635 -388.9975 -388.9975 -8.2994145e-06 -7.1113493e-06 -1.2291858e-05 -5.4950362e-06 -388.9975 0 Loop time of 1.02548 on 1 procs for 1016 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990190566 -388.997499936 -388.997499936 Force two-norm initial, final = 0.769062 1.85207e-08 Force max component initial, final = 0.634735 1.48841e-08 Final line search alpha, max atom move = 1 1.48841e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87426 | 0.87426 | 0.87426 | 0.0 | 85.25 Neigh | 0.035229 | 0.035229 | 0.035229 | 0.0 | 3.44 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 2.83 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.10 Other | | 0.08576 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 79 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 : 1472635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472635 -388.98529 -388.98529 276.85587 307.20019 58.507929 464.85949 -388.98529 0 1472700 -388.99022 -388.99022 -1.0865431 -0.46914316 -2.9497327 0.15924656 -388.99022 0 1472800 -388.99055 -388.99055 -0.69850652 0.20894776 -1.6596361 -0.64483123 -388.99055 0 1472900 -388.99056 -388.99056 0.00067100762 0.004860291 0.19154871 -0.19439598 -388.99056 0 1473000 -388.99056 -388.99056 0.0039896158 -0.010945875 0.014083614 0.0088311085 -388.99056 0 1473018 -388.99056 -388.99056 -0.0044928333 -0.0052468257 -0.0070963761 -0.0011352981 -388.99056 0 Loop time of 0.435974 on 1 procs for 383 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985291677 -388.990562787 -388.990562787 Force two-norm initial, final = 0.694472 1.64498e-05 Force max component initial, final = 0.562774 8.59889e-06 Final line search alpha, max atom move = 1 8.59889e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33539 | 0.33539 | 0.33539 | 0.0 | 76.93 Neigh | 0.053137 | 0.053137 | 0.053137 | 0.0 | 12.19 Comm | 0.013846 | 0.013846 | 0.013846 | 0.0 | 3.18 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.09 Other | | 0.03312 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 119 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 : 1473018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473018 -388.98934 -388.98934 225.18545 267.1016 37.35822 371.09654 -388.98934 0 1473100 -388.99234 -388.99234 -7.326283 0.13629079 -14.039003 -8.0761364 -388.99234 0 1473200 -388.9924 -388.9924 -0.12697278 -0.36588741 -0.69494742 0.67991647 -388.9924 0 1473300 -388.9924 -388.9924 1.0805907 0.66995693 1.2360981 1.3357172 -388.9924 0 1473400 -388.9924 -388.9924 0.0083941781 0.011607214 0.031193676 -0.017618356 -388.9924 0 1473500 -388.9924 -388.9924 0.0002671595 -0.0060224573 -0.0046491812 0.011473117 -388.9924 0 1473525 -388.9924 -388.9924 -0.00012295111 -0.00023031641 -4.0733862e-05 -9.7803054e-05 -388.9924 0 Loop time of 0.527038 on 1 procs for 507 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989339873 -388.992400851 -388.992400851 Force two-norm initial, final = 0.566935 1.11986e-06 Force max component initial, final = 0.449568 2.79107e-07 Final line search alpha, max atom move = 1 2.79107e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43873 | 0.43873 | 0.43873 | 0.0 | 83.24 Neigh | 0.03006 | 0.03006 | 0.03006 | 0.0 | 5.70 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.89 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.09 Other | | 0.04246 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 63 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 : 1473525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473525 -388.99633 -388.99633 160.28365 203.86418 17.639907 259.34686 -388.99633 0 1473600 -388.99767 -388.99767 -1.7627196 -0.56394129 -1.7126056 -3.011612 -388.99767 0 1473700 -388.99771 -388.99771 -0.097373196 -0.059465416 -0.083232699 -0.14942147 -388.99771 0 1473800 -388.99771 -388.99771 -0.76946405 -0.66377125 -0.39369696 -1.2509239 -388.99771 0 1473900 -388.99771 -388.99771 0.00077252386 0.0058194494 -0.0064259453 0.0029240675 -388.99771 0 1473902 -388.99771 -388.99771 -0.00044532148 -0.0012742009 -0.00069122979 0.00062946622 -388.99771 0 Loop time of 0.3786 on 1 procs for 377 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 = -388.996334972 -388.997711504 -388.997711504 Force two-norm initial, final = 0.407295 2.90309e-06 Force max component initial, final = 0.314349 1.54472e-06 Final line search alpha, max atom move = 1 1.54472e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30929 | 0.30929 | 0.30929 | 0.0 | 81.69 Neigh | 0.028612 | 0.028612 | 0.028612 | 0.0 | 7.56 Comm | 0.011163 | 0.011163 | 0.011163 | 0.0 | 2.95 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.09 Other | | 0.02913 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1473902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473902 -389.00218 -389.00218 90.284993 127.28263 -0.10070083 143.67305 -389.00218 0 1474000 -389.00255 -389.00255 1.748817 2.7051151 3.0291304 -0.48779444 -389.00255 0 1474100 -389.00256 -389.00256 1.1980557 0.66895408 1.0376423 1.8875706 -389.00256 0 1474200 -389.00256 -389.00256 1.4947043 2.642223 1.5936179 0.24827205 -389.00256 0 1474300 -389.00256 -389.00256 -0.43558794 -1.0044312 1.0274453 -1.3297779 -389.00256 0 1474400 -389.00256 -389.00256 -0.025188381 0.039623727 0.0065387967 -0.12172767 -389.00256 0 1474500 -389.00256 -389.00256 0.0023909206 0.00028482141 0.0030535047 0.0038344355 -389.00256 0 1474576 -389.00256 -389.00256 3.09352e-05 -4.6226065e-06 3.6067948e-05 6.1360258e-05 -389.00256 0 Loop time of 0.696118 on 1 procs for 674 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002176149 -389.002563854 -389.002563854 Force two-norm initial, final = 0.235959 9.98096e-08 Force max component initial, final = 0.174203 7.43995e-08 Final line search alpha, max atom move = 1 7.43995e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60041 | 0.60041 | 0.60041 | 0.0 | 86.25 Neigh | 0.016608 | 0.016608 | 0.016608 | 0.0 | 2.39 Comm | 0.019097 | 0.019097 | 0.019097 | 0.0 | 2.74 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.09 Other | | 0.05925 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1474576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474576 -389.00471 -389.00471 18.627304 43.904837 -16.081787 28.058862 -389.00471 0 1474600 -389.00472 -389.00472 -2.5303379 3.4645064 -7.5916152 -3.4639047 -389.00472 0 1474700 -389.00472 -389.00472 0.32307792 1.0215233 0.085876164 -0.13816573 -389.00472 0 1474800 -389.00472 -389.00472 0.6391661 0.80038933 0.44424345 0.67286552 -389.00472 0 1474900 -389.00472 -389.00472 0.37599507 0.30953272 0.57594061 0.24251188 -389.00472 0 1475000 -389.00472 -389.00472 -0.0020888425 -0.0032089918 0.00078846526 -0.0038460008 -389.00472 0 1475100 -389.00472 -389.00472 -3.3364561e-05 -6.1240665e-05 -5.5831009e-05 1.6977992e-05 -389.00472 0 1475200 -389.00472 -389.00472 1.6345664e-05 2.076371e-05 -4.281817e-05 7.1091451e-05 -389.00472 0 1475215 -389.00472 -389.00472 2.8098827e-07 3.0708519e-08 -5.4414258e-08 8.6667056e-07 -389.00472 0 Loop time of 0.647382 on 1 procs for 639 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004713833 -389.004724791 -389.004724791 Force two-norm initial, final = 0.0663314 3.93762e-09 Force max component initial, final = 0.053244 1.05103e-09 Final line search alpha, max atom move = 1 1.05103e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56815 | 0.56815 | 0.56815 | 0.0 | 87.76 Neigh | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 0.44 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 2.82 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.05737 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1475215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475215 -389.00347 -389.00347 -51.383597 -40.001242 -31.006429 -83.143121 -389.00347 0 1475300 -389.00363 -389.00363 0.98956383 2.0208389 3.4251876 -2.477335 -389.00363 0 1475400 -389.00363 -389.00363 0.26397074 0.33174105 0.48013004 -0.019958886 -389.00363 0 1475500 -389.00363 -389.00363 0.61446282 0.2639652 0.5770314 1.0023919 -389.00363 0 1475600 -389.00364 -389.00364 0.31769744 -0.06938834 0.41894447 0.6035362 -389.00364 0 1475700 -389.00364 -389.00364 -0.003944999 0.0063387343 -0.065642681 0.04746895 -389.00364 0 1475800 -389.00364 -389.00364 -0.0029064442 0.056062124 -0.010224579 -0.054556878 -389.00364 0 1475850 -389.00364 -389.00364 8.2116605e-05 -0.013551688 0.037722028 -0.02392399 -389.00364 0 Loop time of 0.64916 on 1 procs for 635 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 = -389.003468539 -389.003635296 -389.003635296 Force two-norm initial, final = 0.121212 5.99454e-05 Force max component initial, final = 0.100832 4.57424e-05 Final line search alpha, max atom move = 1 4.57424e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56184 | 0.56184 | 0.56184 | 0.0 | 86.55 Neigh | 0.012463 | 0.012463 | 0.012463 | 0.0 | 1.92 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 2.79 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.11 Other | | 0.05593 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1475850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475850 -388.99957 -388.99957 -119.09202 -120.8881 -45.764811 -190.62315 -388.99957 0 1475900 -389.00033 -389.00033 -40.407756 -47.99885 -33.435099 -39.789319 -389.00033 0 1476000 -389.00041 -389.00041 0.012901275 -0.028822056 0.0092896615 0.058236218 -389.00041 0 1476100 -389.00041 -389.00041 -0.073695252 -0.16257084 0.059550339 -0.11806526 -389.00041 0 1476200 -389.00041 -389.00041 -0.00017169283 -0.0010029322 0.0012368454 -0.00074899163 -389.00041 0 1476300 -389.00041 -389.00041 -9.656719e-06 -9.6715627e-06 -9.9395902e-06 -9.3590042e-06 -389.00041 0 1476400 -389.00041 -389.00041 5.3796399e-08 9.6981669e-08 6.5112999e-08 -7.0546973e-10 -389.00041 0 1476500 -389.00041 -389.00041 3.9469527e-09 5.616433e-09 2.7642922e-09 3.4601329e-09 -389.00041 0 1476509 -389.00041 -389.00041 -1.1345018e-09 2.5298138e-09 -4.0482697e-09 -1.8850494e-09 -389.00041 0 Loop time of 0.662648 on 1 procs for 659 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.999573013 -389.000409994 -389.000409994 Force two-norm initial, final = 0.28558 6.46818e-12 Force max component initial, final = 0.231154 4.90752e-12 Final line search alpha, max atom move = 1 4.90752e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56083 | 0.56083 | 0.56083 | 0.0 | 84.63 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 4.06 Comm | 0.019083 | 0.019083 | 0.019083 | 0.0 | 2.88 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.03 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.19 Other | | 0.05438 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1476509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476509 -388.9958 -388.9958 -183.6135 -194.08873 -60.723573 -296.02821 -388.9958 0 1476600 -388.99781 -388.99781 7.6710684 -4.1307096 20.661233 6.4826813 -388.99781 0 1476700 -388.99788 -388.99788 -0.17114554 0.42442241 -0.52087402 -0.416985 -388.99788 0 1476800 -388.99788 -388.99788 -0.088817885 -0.4012342 0.53759907 -0.40281853 -388.99788 0 1476856 -388.99788 -388.99788 -0.0065541849 -0.0061734629 -0.0090603645 -0.0044287271 -388.99788 0 Loop time of 0.383926 on 1 procs for 347 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995803594 -388.997884285 -388.997884285 Force two-norm initial, final = 0.445027 2.02067e-05 Force max component initial, final = 0.358879 1.09784e-05 Final line search alpha, max atom move = 1 1.09784e-05 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29761 | 0.29761 | 0.29761 | 0.0 | 77.52 Neigh | 0.043878 | 0.043878 | 0.043878 | 0.0 | 11.43 Comm | 0.012141 | 0.012141 | 0.012141 | 0.0 | 3.16 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.08 Other | | 0.02992 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 105 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 : 1476856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476856 -388.99662 -388.99662 -244.44662 -256.19022 -76.841895 -400.30775 -388.99662 0 1476900 -389.00033 -389.00033 68.513771 58.569386 103.022 43.949923 -389.00033 0 1477000 -389.00058 -389.00058 -4.8667866 -0.95496361 -11.212254 -2.4331417 -389.00058 0 1477100 -389.00059 -389.00059 0.35099947 0.34225315 0.032417306 0.67832795 -389.00059 0 1477200 -389.00059 -389.00059 -0.44944877 0.42338226 -0.77587254 -0.99585604 -389.00059 0 1477300 -389.00059 -389.00059 0.014171811 0.0080020349 0.069213344 -0.034699945 -389.00059 0 1477400 -389.00059 -389.00059 -0.0016866388 -0.0015989516 -0.0028260208 -0.00063494413 -389.00059 0 1477500 -389.00059 -389.00059 -4.0186746e-07 -1.6543324e-06 1.8163743e-05 -1.7715013e-05 -389.00059 0 1477600 -389.00059 -389.00059 -8.0056449e-08 3.3114536e-07 -9.9611253e-07 4.2479782e-07 -389.00059 0 1477700 -389.00059 -389.00059 1.1480874e-08 4.2711704e-09 -8.7748558e-09 3.8946307e-08 -389.00059 0 1477779 -389.00059 -389.00059 -1.9586247e-09 -1.2870265e-09 -8.0725571e-10 -3.7815919e-09 -389.00059 0 Loop time of 0.950381 on 1 procs for 923 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996619875 -389.000589742 -389.000589742 Force two-norm initial, final = 0.596679 5.81027e-12 Force max component initial, final = 0.485099 4.58253e-12 Final line search alpha, max atom move = 1 4.58253e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80538 | 0.80538 | 0.80538 | 0.0 | 84.74 Neigh | 0.037097 | 0.037097 | 0.037097 | 0.0 | 3.90 Comm | 0.027333 | 0.027333 | 0.027333 | 0.0 | 2.88 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.10 Other | | 0.07943 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 81 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 : 1477779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477779 -389.00792 -389.00792 -299.19168 -302.13671 -94.666148 -500.77217 -389.00792 0 1477800 -389.01322 -389.01322 -146.55773 -60.416634 -278.36733 -100.88922 -389.01322 0 1477900 -389.01427 -389.01427 14.731755 18.504295 11.429161 14.261808 -389.01427 0 1478000 -389.01431 -389.01431 -1.0012845 -1.4472349 -0.66467764 -0.89194081 -389.01431 0 1478100 -389.01431 -389.01431 0.074374076 0.059600094 -0.01339196 0.1769141 -389.01431 0 1478200 -389.01431 -389.01431 -0.11888796 -0.66750917 0.2517685 0.059076781 -389.01431 0 1478300 -389.01431 -389.01431 -4.6951541e-05 0.0024283695 -0.0027811645 0.00021194044 -389.01431 0 1478400 -389.01431 -389.01431 0.013645822 0.011804689 0.029034962 9.7813158e-05 -389.01431 0 1478500 -389.01431 -389.01431 -0.011483245 -0.013454241 -0.014119696 -0.0068757973 -389.01431 0 1478600 -389.01431 -389.01431 4.1884365e-07 -1.6853539e-06 3.7229262e-06 -7.810413e-07 -389.01431 0 1478605 -389.01431 -389.01431 -2.4101956e-05 -2.508261e-05 -2.4551503e-05 -2.2671755e-05 -389.01431 0 Loop time of 0.842252 on 1 procs for 826 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007919188 -389.014310537 -389.014310537 Force two-norm initial, final = 0.734721 5.07027e-08 Force max component initial, final = 0.60649 3.03598e-08 Final line search alpha, max atom move = 1 3.03598e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71844 | 0.71844 | 0.71844 | 0.0 | 85.30 Neigh | 0.028532 | 0.028532 | 0.028532 | 0.0 | 3.39 Comm | 0.023792 | 0.023792 | 0.023792 | 0.0 | 2.82 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.07054 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1478605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478605 -389.03591 -389.03591 -341.50759 -324.56268 -112.64906 -587.31104 -389.03591 0 1478700 -389.04437 -389.04437 20.947095 38.288774 32.189669 -7.6371568 -389.04437 0 1478800 -389.04461 -389.04461 -3.4129612 -6.2700284 -0.68268163 -3.2861736 -389.04461 0 1478900 -389.04461 -389.04461 0.57772 0.60353966 1.2926905 -0.1630701 -389.04461 0 1479000 -389.04461 -389.04461 0.11524315 -0.19942365 0.75744797 -0.21229487 -389.04461 0 1479100 -389.04461 -389.04461 0.17170823 0.16113019 0.19216165 0.16183287 -389.04461 0 1479200 -389.04461 -389.04461 0.22884069 0.013313253 0.41840095 0.25480785 -389.04461 0 1479300 -389.04461 -389.04461 0.022347476 0.039108063 -0.0052288472 0.033163214 -389.04461 0 1479400 -389.04461 -389.04461 -0.018633164 -0.015622145 -0.00074196578 -0.039535383 -389.04461 0 1479500 -389.04461 -389.04461 0.00062196953 0.0058750873 0.00081749242 -0.0048266712 -389.04461 0 1479600 -389.04461 -389.04461 0.00099202392 0.0005118944 0.0044035077 -0.0019393304 -389.04461 0 1479700 -389.04461 -389.04461 -2.3933563e-07 6.3674923e-06 -1.0094478e-05 3.0089793e-06 -389.04461 0 1479800 -389.04461 -389.04461 -5.6153764e-07 -6.4449911e-07 -1.0313007e-06 -8.8131537e-09 -389.04461 0 1479900 -389.04461 -389.04461 -2.9393724e-08 -2.0422666e-08 -1.698341e-08 -5.0775097e-08 -389.04461 0 1479972 -389.04461 -389.04461 -1.4219403e-09 -6.396835e-10 -1.4300468e-09 -2.1960907e-09 -389.04461 0 Loop time of 1.38875 on 1 procs for 1367 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035910962 -389.044614685 -389.044614685 Force two-norm initial, final = 0.84447 3.7915e-12 Force max component initial, final = 0.710765 2.65778e-12 Final line search alpha, max atom move = 1 2.65778e-12 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 84.39 Neigh | 0.059938 | 0.059938 | 0.059938 | 0.0 | 4.32 Comm | 0.039889 | 0.039889 | 0.039889 | 0.0 | 2.87 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.09 Other | | 0.1155 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 131 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479972 -389.08433 -389.08433 -361.56068 -316.82502 -126.04218 -641.81485 -389.08433 0 1480000 -389.0929 -389.0929 0.49167452 -26.461239 31.423946 -3.4876831 -389.0929 0 1480100 -389.09402 -389.09402 3.8502555 2.6429361 5.1178359 3.7899946 -389.09402 0 1480200 -389.09415 -389.09415 -0.065472545 -0.38525689 -0.34168084 0.53052009 -389.09415 0 1480300 -389.09416 -389.09416 0.016600923 0.16104318 -0.051060563 -0.060179844 -389.09416 0 1480400 -389.09416 -389.09416 -3.2228648e-06 -0.00083787965 0.00047976145 0.0003484496 -389.09416 0 1480424 -389.09416 -389.09416 0.00065925887 0.00051583421 0.0010593489 0.00040259346 -389.09416 0 Loop time of 0.526718 on 1 procs for 452 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084332389 -389.094157383 -389.094157383 Force two-norm initial, final = 0.902902 3.1772e-06 Force max component initial, final = 0.77605 1.2796e-06 Final line search alpha, max atom move = 1 1.2796e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42728 | 0.42728 | 0.42728 | 0.0 | 81.12 Neigh | 0.039326 | 0.039326 | 0.039326 | 0.0 | 7.47 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 2.98 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.09 Other | | 0.04384 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1480424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480424 -389.1514 -389.1514 -355.14333 -280.76094 -131.34492 -653.32412 -389.1514 0 1480500 -389.16033 -389.16033 1.2453846 0.58151789 4.853098 -1.6984622 -389.16033 0 1480600 -389.16065 -389.16065 -1.5380743 0.38410749 -2.6876525 -2.3106778 -389.16065 0 1480700 -389.16065 -389.16065 -1.3094503 -2.2560029 -0.45301544 -1.2193326 -389.16065 0 1480800 -389.16066 -389.16066 0.87226108 -0.33302369 3.8220647 -0.87225779 -389.16066 0 1480900 -389.16066 -389.16066 -0.0024566633 -0.13947044 -0.16856103 0.30066148 -389.16066 0 1481000 -389.16066 -389.16066 -0.032148369 -0.03193923 -0.03549303 -0.029012848 -389.16066 0 1481100 -389.16066 -389.16066 -0.0024360151 -0.0024555426 0.0040512733 -0.0089037759 -389.16066 0 1481200 -389.16066 -389.16066 1.8969368e-05 -0.0013631643 -0.00065038869 0.0020704611 -389.16066 0 1481300 -389.16066 -389.16066 3.8099866e-05 3.3089925e-05 3.5537103e-05 4.5672571e-05 -389.16066 0 1481400 -389.16066 -389.16066 2.8520545e-07 3.3114282e-07 2.0388217e-07 3.2059136e-07 -389.16066 0 1481467 -389.16066 -389.16066 -7.626573e-09 3.5021724e-10 -6.609622e-09 -1.6620314e-08 -389.16066 0 Loop time of 1.09691 on 1 procs for 1043 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 = -389.151401512 -389.160656136 -389.160656136 Force two-norm initial, final = 0.899121 2.26207e-11 Force max component initial, final = 0.789261 2.00808e-11 Final line search alpha, max atom move = 1 2.00808e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9298 | 0.9298 | 0.9298 | 0.0 | 84.77 Neigh | 0.041061 | 0.041061 | 0.041061 | 0.0 | 3.74 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 2.89 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.10 Other | | 0.09302 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 90 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 : 1481467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481467 -389.22987 -389.22987 -324.84313 -226.09209 -126.7514 -621.68591 -389.22987 0 1481500 -389.23616 -389.23616 56.861039 116.8778 18.106021 35.599293 -389.23616 0 1481600 -389.2373 -389.2373 -8.878547 -5.0964273 -12.53233 -9.0068839 -389.2373 0 1481700 -389.23732 -389.23732 2.2969925 -0.13181548 6.0293547 0.99343833 -389.23732 0 1481800 -389.23732 -389.23732 -0.209417 -0.21698935 -0.28383915 -0.1274225 -389.23732 0 1481865 -389.23732 -389.23732 -0.010170979 0.026532206 -0.096630117 0.039584974 -389.23732 0 Loop time of 0.441004 on 1 procs for 398 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229867319 -389.237321985 -389.237321985 Force two-norm initial, final = 0.837697 0.000132018 Force max component initial, final = 0.750424 0.000116553 Final line search alpha, max atom move = 1 0.000116553 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34422 | 0.34422 | 0.34422 | 0.0 | 78.05 Neigh | 0.047419 | 0.047419 | 0.047419 | 0.0 | 10.75 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 3.33 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.08 Other | | 0.03422 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1481865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481865 -389.30988 -389.30988 -278.95369 -167.48855 -113.2031 -556.16943 -389.30988 0 1481900 -389.31453 -389.31453 13.415453 18.72672 35.821026 -14.301387 -389.31453 0 1482000 -389.31513 -389.31513 -2.6900021 -4.4002822 -4.0844835 0.41475934 -389.31513 0 1482100 -389.31514 -389.31514 -2.035414 -1.4554257 -1.0068751 -3.6439413 -389.31514 0 1482200 -389.31514 -389.31514 -1.551032 -1.6486427 -2.9698901 -0.034563184 -389.31514 0 1482300 -389.31514 -389.31514 -0.023304618 -0.0039443958 -0.025086746 -0.040882713 -389.31514 0 1482400 -389.31514 -389.31514 -0.00017611313 0.0002801501 0.00038745997 -0.0011959495 -389.31514 0 1482500 -389.31514 -389.31514 -0.0017485505 -0.001475919 0.00097263648 -0.0047423689 -389.31514 0 1482515 -389.31514 -389.31514 6.3973759e-06 5.8385827e-05 0.00017682069 -0.00021601439 -389.31514 0 Loop time of 0.699601 on 1 procs for 650 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309880399 -389.315142024 -389.315142024 Force two-norm initial, final = 0.735415 3.82832e-07 Force max component initial, final = 0.67088 2.60614e-07 Final line search alpha, max atom move = 1 2.60614e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57253 | 0.57253 | 0.57253 | 0.0 | 81.84 Neigh | 0.046168 | 0.046168 | 0.046168 | 0.0 | 6.60 Comm | 0.020821 | 0.020821 | 0.020821 | 0.0 | 2.98 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.0593 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 98 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 : 1482515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482515 -389.382 -389.382 -226.73045 -118.02299 -92.950009 -469.21836 -389.382 0 1482600 -389.38521 -389.38521 2.3085832 31.740182 -7.5245842 -17.289848 -389.38521 0 1482700 -389.38528 -389.38528 0.32308338 3.5573006 -0.67984144 -1.908209 -389.38528 0 1482800 -389.38528 -389.38528 -0.046879264 -0.067735661 0.032098535 -0.10500067 -389.38528 0 1482900 -389.38528 -389.38528 -0.011167994 -0.015681029 -0.0096564395 -0.0081665149 -389.38528 0 1482966 -389.38528 -389.38528 -1.3133459e-05 -0.00015715219 1.4546934e-05 0.00010320488 -389.38528 0 Loop time of 0.498345 on 1 procs for 451 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382000443 -389.385278296 -389.385278296 Force two-norm initial, final = 0.610891 1.40495e-06 Force max component initial, final = 0.565689 2.92809e-07 Final line search alpha, max atom move = 1 2.92809e-07 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39067 | 0.39067 | 0.39067 | 0.0 | 78.39 Neigh | 0.052942 | 0.052942 | 0.052942 | 0.0 | 10.62 Comm | 0.01552 | 0.01552 | 0.01552 | 0.0 | 3.11 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.09 Other | | 0.03867 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482966 -389.43892 -389.43892 -174.94502 -84.887877 -69.247789 -370.69939 -389.43892 0 1483000 -389.44043 -389.44043 -120.30759 -102.38633 -137.42093 -121.11551 -389.44043 0 1483100 -389.44068 -389.44068 0.21586788 0.80910935 -0.81393998 0.65243428 -389.44068 0 1483200 -389.44068 -389.44068 0.53563363 0.82561979 0.087898917 0.69338218 -389.44068 0 1483300 -389.44068 -389.44068 0.34794772 0.49974617 0.36335193 0.18074508 -389.44068 0 1483400 -389.44068 -389.44068 -0.034577533 0.016878196 -0.068337634 -0.052273162 -389.44068 0 1483500 -389.44068 -389.44068 0.0044730053 -0.0066451162 0.010953969 0.0091101634 -389.44068 0 1483600 -389.44068 -389.44068 8.4041775e-06 3.4408011e-05 -5.9978719e-05 5.0783241e-05 -389.44068 0 1483700 -389.44068 -389.44068 -9.3869015e-08 -1.4257853e-08 -6.4012073e-08 -2.0333712e-07 -389.44068 0 1483778 -389.44068 -389.44068 -7.3213585e-08 -6.8385382e-08 -7.2259622e-08 -7.899575e-08 -389.44068 0 Loop time of 0.793567 on 1 procs for 812 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438918421 -389.440677132 -389.440677132 Force two-norm initial, final = 0.477298 1.53252e-10 Force max component initial, final = 0.446734 9.52135e-11 Final line search alpha, max atom move = 1 9.52135e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6768 | 0.6768 | 0.6768 | 0.0 | 85.29 Neigh | 0.024413 | 0.024413 | 0.024413 | 0.0 | 3.08 Comm | 0.022499 | 0.022499 | 0.022499 | 0.0 | 2.84 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.09 Other | | 0.06896 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1483778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483778 -389.47597 -389.47597 -123.39075 -63.088967 -44.608987 -262.47431 -389.47597 0 1483800 -389.47657 -389.47657 13.303422 -0.84547526 1.5650339 39.190706 -389.47657 0 1483900 -389.4767 -389.4767 -2.6513708 -4.8154265 3.6747557 -6.8134416 -389.4767 0 1484000 -389.4767 -389.4767 -0.04331925 -0.011055914 0.30618704 -0.42508888 -389.4767 0 1484100 -389.4767 -389.4767 -0.05164031 -0.043966938 -0.049633711 -0.061320282 -389.4767 0 1484200 -389.4767 -389.4767 1.8221611e-05 0.00040749095 -0.00070772954 0.00035490342 -389.4767 0 1484300 -389.4767 -389.4767 3.3938476e-06 7.6634697e-06 3.791497e-06 -1.2734239e-06 -389.4767 0 1484400 -389.4767 -389.4767 -1.1092983e-06 -1.2240235e-06 -1.010763e-06 -1.0931085e-06 -389.4767 0 1484500 -389.4767 -389.4767 2.068406e-08 2.0602108e-08 2.1719651e-08 1.9730421e-08 -389.4767 0 1484600 -389.4767 -389.4767 1.4313343e-08 8.4650494e-09 2.0429015e-08 1.4045966e-08 -389.4767 0 1484700 -389.4767 -389.4767 1.1956929e-08 1.4095906e-08 1.1536554e-08 1.0238326e-08 -389.4767 0 1484719 -389.4767 -389.4767 3.018327e-09 4.7101495e-09 -6.6751231e-10 5.0123439e-09 -389.4767 0 Loop time of 0.916022 on 1 procs for 941 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 = -389.475970441 -389.47669975 -389.47669975 Force two-norm initial, final = 0.335756 9.16661e-12 Force max component initial, final = 0.316218 6.03935e-12 Final line search alpha, max atom move = 1 6.03935e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78862 | 0.78862 | 0.78862 | 0.0 | 86.09 Neigh | 0.023206 | 0.023206 | 0.023206 | 0.0 | 2.53 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 2.81 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.10 Other | | 0.07735 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 57 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 : 1484719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484719 -389.49102 -389.49102 -71.738605 -43.399096 -21.583531 -150.23319 -389.49102 0 1484800 -389.49119 -389.49119 1.066717 1.0648247 1.1521863 0.9831401 -389.49119 0 1484900 -389.49119 -389.49119 -0.15966052 0.44652927 -0.18793269 -0.73757814 -389.49119 0 1485000 -389.49119 -389.49119 -0.0025516643 0.034646452 -0.015328974 -0.026972471 -389.49119 0 1485100 -389.49119 -389.49119 0.001162513 0.001252034 0.0011951462 0.0010403588 -389.49119 0 1485200 -389.49119 -389.49119 9.2969257e-09 4.1216309e-07 -2.0198183e-07 -1.8229048e-07 -389.49119 0 1485221 -389.49119 -389.49119 -1.2034212e-08 -2.8215732e-08 -6.1553439e-09 -1.7315601e-09 -389.49119 0 Loop time of 0.525834 on 1 procs for 502 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.491022904 -389.491194251 -389.491194251 Force two-norm initial, final = 0.191838 3.66445e-11 Force max component initial, final = 0.18096 3.3982e-11 Final line search alpha, max atom move = 1 3.3982e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43624 | 0.43624 | 0.43624 | 0.0 | 82.96 Neigh | 0.02714 | 0.02714 | 0.02714 | 0.0 | 5.16 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.98 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.10 Other | | 0.04618 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1485221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485221 -389.48452 -389.48452 -19.629711 -18.992724 -1.9924136 -37.903997 -389.48452 0 1485300 -389.48454 -389.48454 -1.3123207 -1.3869497 -1.3653154 -1.184697 -389.48454 0 1485400 -389.48454 -389.48454 -0.008895644 -0.0084707607 -0.0096490429 -0.0085671285 -389.48454 0 1485500 -389.48454 -389.48454 -3.7735105e-05 -1.2440286e-05 -0.00010598772 5.2226905e-06 -389.48454 0 1485600 -389.48454 -389.48454 1.004669e-06 7.2994497e-07 4.9092493e-07 1.793137e-06 -389.48454 0 1485700 -389.48454 -389.48454 -8.1853269e-09 1.9574974e-08 -2.2267348e-08 -2.1863607e-08 -389.48454 0 1485747 -389.48454 -389.48454 7.700581e-10 -6.6425232e-10 5.2384124e-09 -2.2639858e-09 -389.48454 0 Loop time of 0.516721 on 1 procs for 526 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.484518922 -389.484538424 -389.484538424 Force two-norm initial, final = 0.053716 8.685e-12 Force max component initial, final = 0.0456514 6.30883e-12 Final line search alpha, max atom move = 1 6.30883e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45223 | 0.45223 | 0.45223 | 0.0 | 87.52 Neigh | 0.004164 | 0.004164 | 0.004164 | 0.0 | 0.81 Comm | 0.014024 | 0.014024 | 0.014024 | 0.0 | 2.71 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.04566 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1485747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485747 -389.45908 -389.45908 33.022587 14.450245 13.504495 71.11302 -389.45908 0 1485800 -389.45927 -389.45927 0.11778544 -0.19150156 -0.16354112 0.70839901 -389.45927 0 1485900 -389.45928 -389.45928 0.70272687 1.1043431 0.11930512 0.88453238 -389.45928 0 1486000 -389.45928 -389.45928 0.62858122 1.0513863 0.20158577 0.63277155 -389.45928 0 1486100 -389.45928 -389.45928 1.2330603 1.4581816 0.71212991 1.5288695 -389.45928 0 1486200 -389.45928 -389.45928 0.16566885 -0.041920914 0.41092076 0.1280067 -389.45928 0 1486300 -389.45928 -389.45928 0.01074426 0.014279385 0.028882513 -0.010929118 -389.45928 0 1486400 -389.45928 -389.45928 0.010247156 0.0038540667 0.016180816 0.010706586 -389.45928 0 1486500 -389.45928 -389.45928 -0.00017293204 -0.00016820682 -0.00018038427 -0.00017020503 -389.45928 0 1486600 -389.45928 -389.45928 -3.8390617e-08 -7.4622353e-10 -4.3441794e-08 -7.0983833e-08 -389.45928 0 1486678 -389.45928 -389.45928 -2.4809425e-09 -8.7252516e-09 7.3750653e-09 -6.0926413e-09 -389.45928 0 Loop time of 0.928899 on 1 procs for 931 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.459082699 -389.459278077 -389.459278077 Force two-norm initial, final = 0.10056 1.65477e-11 Force max component initial, final = 0.0856461 1.05092e-11 Final line search alpha, max atom move = 1 1.05092e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80808 | 0.80808 | 0.80808 | 0.0 | 86.99 Neigh | 0.015983 | 0.015983 | 0.015983 | 0.0 | 1.72 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 2.75 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.09 Other | | 0.07828 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1486678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486678 -389.41903 -389.41903 81.79102 51.468786 24.018304 169.88597 -389.41903 0 1486700 -389.41957 -389.41957 -3.5368944 -6.8714735 -3.6189474 -0.12026232 -389.41957 0 1486800 -389.41962 -389.41962 -2.6349435 -4.0745573 -2.0810391 -1.7492342 -389.41962 0 1486900 -389.41962 -389.41962 -2.0499489 -1.2556753 -2.4736264 -2.420545 -389.41962 0 1487000 -389.41963 -389.41963 -2.0819612 -1.8491268 -2.9755797 -1.4211772 -389.41963 0 1487100 -389.41963 -389.41963 -0.022117063 -0.13939977 0.64320027 -0.57015168 -389.41963 0 1487200 -389.41963 -389.41963 0.10021676 -0.035366178 0.2728258 0.063190651 -389.41963 0 1487300 -389.41963 -389.41963 -0.060585329 -0.054995556 -0.067601694 -0.059158738 -389.41963 0 1487400 -389.41963 -389.41963 0.0053522288 0.0057835939 0.0031891501 0.0070839425 -389.41963 0 1487500 -389.41963 -389.41963 0.001264293 0.0014441728 0.0015059312 0.00084277498 -389.41963 0 1487600 -389.41963 -389.41963 4.3330259e-06 3.8224339e-06 6.2797468e-06 2.8968971e-06 -389.41963 0 1487638 -389.41963 -389.41963 -3.4861907e-08 8.106018e-07 7.5362076e-07 -1.6688083e-06 -389.41963 0 Loop time of 0.966591 on 1 procs for 960 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.41903171 -389.419633063 -389.419633063 Force two-norm initial, final = 0.227911 3.53709e-09 Force max component initial, final = 0.204617 2.00983e-09 Final line search alpha, max atom move = 1 2.00983e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83273 | 0.83273 | 0.83273 | 0.0 | 86.15 Neigh | 0.024179 | 0.024179 | 0.024179 | 0.0 | 2.50 Comm | 0.026632 | 0.026632 | 0.026632 | 0.0 | 2.76 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.08189 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1487638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487638 -389.36982 -389.36982 123.40847 87.573115 29.759195 252.89311 -389.36982 0 1487700 -389.3709 -389.3709 -34.039384 -36.183065 -18.669263 -47.265823 -389.3709 0 1487800 -389.37094 -389.37094 -0.14361446 -0.3411256 0.042274535 -0.13199233 -389.37094 0 1487900 -389.37094 -389.37094 -0.38260964 -0.9232391 0.39930667 -0.62389649 -389.37094 0 1488000 -389.37094 -389.37094 -0.13006768 -0.12618309 -0.11715485 -0.14686512 -389.37094 0 1488100 -389.37094 -389.37094 0.012632416 0.035680044 0.082093032 -0.079875828 -389.37094 0 1488196 -389.37094 -389.37094 0.022787327 -0.04479286 0.056034219 0.057120622 -389.37094 0 Loop time of 0.571409 on 1 procs for 558 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369824299 -389.370939933 -389.370939933 Force two-norm initial, final = 0.337423 0.000124441 Force max component initial, final = 0.304635 6.88009e-05 Final line search alpha, max atom move = 1 6.88009e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47724 | 0.47724 | 0.47724 | 0.0 | 83.52 Neigh | 0.029221 | 0.029221 | 0.029221 | 0.0 | 5.11 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 2.89 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.09 Other | | 0.04781 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1488196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488196 -389.41927 -389.41927 -147.28501 -57.844885 -85.263302 -298.74684 -389.41927 0 1488200 -389.41963 -389.41963 -247.18891 -426.95621 -360.22667 45.616159 -389.41963 0 1488300 -389.42056 -389.42056 2.1348798 2.1282206 2.2573367 2.0190819 -389.42056 0 1488400 -389.42056 -389.42056 0.0053097101 -0.5644059 0.026746481 0.55358855 -389.42056 0 1488500 -389.42056 -389.42056 -0.10582913 -0.0054565668 -0.52530933 0.21327852 -389.42056 0 1488600 -389.42056 -389.42056 0.0038516029 0.0028625411 0.0038585158 0.0048337518 -389.42056 0 1488700 -389.42056 -389.42056 -1.6801542e-05 -1.6724035e-05 -2.00447e-05 -1.363589e-05 -389.42056 0 1488800 -389.42056 -389.42056 1.6896807e-07 1.8471411e-07 1.8459979e-07 1.375903e-07 -389.42056 0 1488900 -389.42056 -389.42056 -2.3923656e-08 -1.5224422e-08 -3.2227429e-08 -2.4319117e-08 -389.42056 0 1488904 -389.42056 -389.42056 -1.1381484e-08 -2.9564915e-09 -2.866847e-08 -2.5194912e-09 -389.42056 0 Loop time of 0.706156 on 1 procs for 708 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 = -389.419265174 -389.420558705 -389.420558705 Force two-norm initial, final = 0.392247 3.49695e-11 Force max component initial, final = 0.359947 3.45311e-11 Final line search alpha, max atom move = 1 3.45311e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59786 | 0.59786 | 0.59786 | 0.0 | 84.66 Neigh | 0.02853 | 0.02853 | 0.02853 | 0.0 | 4.04 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 2.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.0591 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 58 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 : 1488904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488904 -389.36974 -389.36974 146.01123 104.19353 34.663423 299.17674 -389.36974 0 1489000 -389.37102 -389.37102 14.270771 21.700033 4.9992924 16.112988 -389.37102 0 1489100 -389.37102 -389.37102 0.92225395 1.3313315 0.35862531 1.0768051 -389.37102 0 1489200 -389.37102 -389.37102 0.73953851 0.59375983 1.1474833 0.47737244 -389.37102 0 1489300 -389.37102 -389.37102 0.17274678 -0.18031239 0.027760344 0.6707924 -389.37102 0 1489400 -389.37102 -389.37102 0.18051711 0.30416457 0.42817037 -0.19078362 -389.37102 0 1489500 -389.37102 -389.37102 0.38406329 0.53823277 0.21362515 0.40033197 -389.37102 0 1489600 -389.37102 -389.37102 0.12872087 0.081193514 0.16570568 0.13926341 -389.37102 0 1489700 -389.37102 -389.37102 0.00022108166 -0.0012017827 -0.00018827919 0.0020533069 -389.37102 0 1489800 -389.37102 -389.37102 1.112307e-05 9.2103504e-06 5.8803384e-06 1.8278523e-05 -389.37102 0 1489900 -389.37102 -389.37102 1.6213238e-06 1.8240505e-06 1.6299485e-06 1.4099723e-06 -389.37102 0 1489904 -389.37102 -389.37102 -1.9456699e-08 -6.3136478e-08 -5.4317967e-08 5.9084348e-08 -389.37102 0 Loop time of 0.999666 on 1 procs for 1000 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36973876 -389.371019691 -389.371019691 Force two-norm initial, final = 0.395088 7.21085e-10 Force max component initial, final = 0.360377 1.82542e-10 Final line search alpha, max atom move = 1 1.82542e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86248 | 0.86248 | 0.86248 | 0.0 | 86.28 Neigh | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.37 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 2.82 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.08415 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1489904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489904 -389.32042 -389.32042 168.67326 126.97619 34.323194 344.72038 -389.32042 0 1490000 -389.32201 -389.32201 0.11121294 1.1884961 -0.20900246 -0.64585481 -389.32201 0 1490100 -389.32203 -389.32203 1.534901 2.1958101 0.51971041 1.8891824 -389.32203 0 1490200 -389.32203 -389.32203 0.94134671 1.5008501 1.2000864 0.12310369 -389.32203 0 1490300 -389.32203 -389.32203 0.14698583 0.23551823 -0.39282434 0.59826359 -389.32203 0 1490400 -389.32203 -389.32203 0.03637714 0.03720871 0.044208143 0.027714568 -389.32203 0 1490492 -389.32203 -389.32203 0.017790029 -0.026872876 0.0091689775 0.071073987 -389.32203 0 Loop time of 0.601011 on 1 procs for 588 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320418642 -389.322026855 -389.322026855 Force two-norm initial, final = 0.455179 9.60993e-05 Force max component initial, final = 0.41534 8.56231e-05 Final line search alpha, max atom move = 1 8.56231e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50034 | 0.50034 | 0.50034 | 0.0 | 83.25 Neigh | 0.033827 | 0.033827 | 0.033827 | 0.0 | 5.63 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.91 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.09 Other | | 0.04872 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 72 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 : 1490492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490492 -389.27653 -389.27653 178.95026 138.86683 32.381962 365.60198 -389.27653 0 1490500 -389.27743 -389.27743 -49.695972 -49.214748 -47.993269 -51.8799 -389.27743 0 1490600 -389.27823 -389.27823 -1.6351645 -0.44111558 -3.6467102 -0.81766768 -389.27823 0 1490700 -389.27824 -389.27824 0.22726117 0.020988727 1.2424646 -0.58166985 -389.27824 0 1490800 -389.27824 -389.27824 0.56631128 0.76880422 0.87401712 0.056112486 -389.27824 0 1490900 -389.27824 -389.27824 -0.0025848631 0.0002253727 0.0065032788 -0.014483241 -389.27824 0 1491000 -389.27824 -389.27824 0.0001250494 -0.0021139062 0.0020085969 0.00048045747 -389.27824 0 1491100 -389.27824 -389.27824 1.327024e-06 2.2754491e-05 -3.1237093e-06 -1.564971e-05 -389.27824 0 1491200 -389.27824 -389.27824 -1.4006283e-08 -3.3165118e-07 2.1139087e-06 -1.8242763e-06 -389.27824 0 1491300 -389.27824 -389.27824 -3.2698561e-09 -9.6805231e-10 -8.7421474e-09 -9.9368648e-11 -389.27824 0 1491400 -389.27824 -389.27824 -1.490287e-08 -2.5585478e-08 6.6963211e-09 -2.5819454e-08 -389.27824 0 1491436 -389.27824 -389.27824 -5.0932998e-09 -1.5802425e-08 -8.3640299e-10 1.358929e-09 -389.27824 0 Loop time of 0.9633 on 1 procs for 944 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27652887 -389.278241952 -389.278241952 Force two-norm initial, final = 0.482167 1.9729e-11 Force max component initial, final = 0.44063 1.90498e-11 Final line search alpha, max atom move = 1 1.90498e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82311 | 0.82311 | 0.82311 | 0.0 | 85.45 Neigh | 0.030035 | 0.030035 | 0.030035 | 0.0 | 3.12 Comm | 0.026868 | 0.026868 | 0.026868 | 0.0 | 2.79 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.09 Other | | 0.08217 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1491436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491436 -389.24142 -389.24142 174.88472 136.01499 29.745933 358.89323 -389.24142 0 1491500 -389.24287 -389.24287 4.3206555 2.2929025 14.829155 -4.1600906 -389.24287 0 1491600 -389.24295 -389.24295 -4.616793 -6.5098799 -7.7577005 0.41720151 -389.24295 0 1491700 -389.24296 -389.24296 -1.1712144 0.0023382338 -1.9087569 -1.6072245 -389.24296 0 1491800 -389.24296 -389.24296 3.415848 0.89668527 5.6464217 3.7044369 -389.24296 0 1491900 -389.24296 -389.24296 -0.054805418 -0.0017343094 -0.12509002 -0.037591926 -389.24296 0 1492000 -389.24296 -389.24296 -0.072246693 -0.034760006 -0.084454146 -0.097525928 -389.24296 0 1492100 -389.24296 -389.24296 -0.014114557 -0.0060104632 -0.011270469 -0.025062739 -389.24296 0 1492200 -389.24296 -389.24296 -3.7482246e-05 0.0010040261 -0.0010828342 -3.3638653e-05 -389.24296 0 1492300 -389.24296 -389.24296 1.8164731e-07 1.7072122e-07 2.490581e-07 1.251626e-07 -389.24296 0 1492400 -389.24296 -389.24296 -5.7014394e-09 -1.1946715e-08 -6.8342914e-09 1.6766879e-09 -389.24296 0 1492413 -389.24296 -389.24296 -4.923888e-09 4.8859774e-09 -8.6407385e-09 -1.1016903e-08 -389.24296 0 Loop time of 0.979916 on 1 procs for 977 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241424941 -389.242959704 -389.242959704 Force two-norm initial, final = 0.471261 2.0616e-11 Force max component initial, final = 0.432687 1.32804e-11 Final line search alpha, max atom move = 1 1.32804e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83047 | 0.83047 | 0.83047 | 0.0 | 84.75 Neigh | 0.040227 | 0.040227 | 0.040227 | 0.0 | 4.11 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 2.82 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.08047 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 88 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 : 1492413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492413 -389.21677 -389.21677 155.2796 114.98826 26.820367 324.03016 -389.21677 0 1492500 -389.21787 -389.21787 -1.4195658 0.010226387 -1.5815837 -2.6873401 -389.21787 0 1492600 -389.21788 -389.21788 -0.98924068 -1.3038392 -0.76552496 -0.89835786 -389.21788 0 1492700 -389.21788 -389.21788 -0.89256308 -0.35459514 -1.2531978 -1.0698963 -389.21788 0 1492800 -389.21788 -389.21788 0.2824209 0.31061014 0.39858882 0.13806375 -389.21788 0 1492900 -389.21788 -389.21788 0.013170228 0.079611906 0.072248902 -0.11235012 -389.21788 0 1493000 -389.21788 -389.21788 0.001755037 0.0018325493 -0.00022855709 0.0036611189 -389.21788 0 1493100 -389.21788 -389.21788 0.00040987653 2.6427824e-06 0.00063686076 0.00059012606 -389.21788 0 1493200 -389.21788 -389.21788 -5.0110084e-07 8.9084503e-06 9.7789005e-07 -1.1389643e-05 -389.21788 0 1493300 -389.21788 -389.21788 -2.073206e-09 -2.676515e-09 -8.710303e-11 -3.4559999e-09 -389.21788 0 1493348 -389.21788 -389.21788 -3.1969715e-09 -2.8787987e-09 -4.0953019e-09 -2.6168138e-09 -389.21788 0 Loop time of 0.926219 on 1 procs for 935 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216771427 -389.217884806 -389.217884806 Force two-norm initial, final = 0.420682 1.23481e-11 Force max component initial, final = 0.390786 4.9415e-12 Final line search alpha, max atom move = 1 4.9415e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79262 | 0.79262 | 0.79262 | 0.0 | 85.58 Neigh | 0.029567 | 0.029567 | 0.029567 | 0.0 | 3.19 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 2.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.10 Other | | 0.07708 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1493348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493348 -389.20275 -389.20275 122.77669 77.144305 24.23066 266.95512 -389.20275 0 1493400 -389.20331 -389.20331 12.413386 13.645699 11.179739 12.414721 -389.20331 0 1493500 -389.20336 -389.20336 -2.2909297 -4.6839067 -1.1381607 -1.0507218 -389.20336 0 1493600 -389.20336 -389.20336 -2.7988441 -2.339913 -1.9011116 -4.1555077 -389.20336 0 1493700 -389.20337 -389.20337 -0.29949965 -1.2713964 -1.2620808 1.6349783 -389.20337 0 1493800 -389.20337 -389.20337 0.00091760078 0.0031771545 -0.006759439 0.0063350868 -389.20337 0 1493900 -389.20337 -389.20337 -8.3226513e-05 0.00025080282 0.00058202202 -0.0010825044 -389.20337 0 1494000 -389.20337 -389.20337 -1.4113156e-05 -8.3132495e-06 -1.3099713e-05 -2.0926507e-05 -389.20337 0 1494019 -389.20337 -389.20337 1.0602171e-07 -1.4814338e-06 1.3582215e-06 4.4127749e-07 -389.20337 0 Loop time of 0.681951 on 1 procs for 671 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.202748391 -389.203367878 -389.203367878 Force two-norm initial, final = 0.338943 2.49575e-09 Force max component initial, final = 0.322049 1.78751e-09 Final line search alpha, max atom move = 1 1.78751e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58621 | 0.58621 | 0.58621 | 0.0 | 85.96 Neigh | 0.019504 | 0.019504 | 0.019504 | 0.0 | 2.86 Comm | 0.018955 | 0.018955 | 0.018955 | 0.0 | 2.78 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.09 Other | | 0.0565 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1494019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494019 -389.19877 -389.19877 83.250091 29.574687 23.397302 196.77828 -389.19877 0 1494100 -389.19901 -389.19901 0.068714711 1.1879965 -1.1594773 0.17762492 -389.19901 0 1494200 -389.19901 -389.19901 -0.37112552 -1.1761883 0.24973923 -0.18692749 -389.19901 0 1494300 -389.19901 -389.19901 -0.0039570059 -0.041309817 0.021310524 0.0081282752 -389.19901 0 1494400 -389.19901 -389.19901 -5.1974729e-05 -6.7351971e-05 -3.4881436e-05 -5.369078e-05 -389.19901 0 1494485 -389.19901 -389.19901 2.2186794e-07 7.3404729e-08 3.2992646e-07 2.6227262e-07 -389.19901 0 Loop time of 0.457821 on 1 procs for 466 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198768338 -389.199012822 -389.199012822 Force two-norm initial, final = 0.242769 5.68486e-10 Force max component initial, final = 0.237444 3.98201e-10 Final line search alpha, max atom move = 1 3.98201e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39094 | 0.39094 | 0.39094 | 0.0 | 85.39 Neigh | 0.016696 | 0.016696 | 0.016696 | 0.0 | 3.65 Comm | 0.012536 | 0.012536 | 0.012536 | 0.0 | 2.74 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.09 Other | | 0.03716 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1494485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494485 -389.20409 -389.20409 41.540092 -20.273654 24.447128 120.4468 -389.20409 0 1494500 -389.20416 -389.20416 -11.563342 -23.16259 1.2135021 -12.740938 -389.20416 0 1494600 -389.20419 -389.20419 0.45549936 0.44793515 0.63006873 0.28849422 -389.20419 0 1494700 -389.20419 -389.20419 0.13209901 0.079534383 0.27091315 0.0458495 -389.20419 0 1494800 -389.20419 -389.20419 0.25139964 0.18778082 0.55388817 0.012529937 -389.20419 0 1494900 -389.20419 -389.20419 0.001203012 -0.00053787983 -0.0033931252 0.007540041 -389.20419 0 1495000 -389.20419 -389.20419 1.0401483e-07 -3.2855351e-05 2.3317848e-05 9.8495479e-06 -389.20419 0 1495100 -389.20419 -389.20419 8.6921457e-07 9.0741945e-07 1.0287715e-06 6.7145276e-07 -389.20419 0 1495200 -389.20419 -389.20419 -3.7047411e-08 -1.2036233e-07 -6.53569e-09 1.5755785e-08 -389.20419 0 1495277 -389.20419 -389.20419 3.5196074e-10 1.0732605e-09 -2.1627772e-09 2.1453989e-09 -389.20419 0 Loop time of 0.754399 on 1 procs for 792 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 = -389.20409108 -389.204185502 -389.204185502 Force two-norm initial, final = 0.152773 6.09281e-12 Force max component initial, final = 0.14536 2.6103e-12 Final line search alpha, max atom move = 1 2.6103e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65647 | 0.65647 | 0.65647 | 0.0 | 87.02 Neigh | 0.01436 | 0.01436 | 0.01436 | 0.0 | 1.90 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.09 Other | | 0.06212 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1495277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495277 -389.21798 -389.21798 2.1621233 -65.128873 27.02057 44.594673 -389.21798 0 1495300 -389.21815 -389.21815 1.5154837 6.6048735 -6.9564068 4.8979845 -389.21815 0 1495400 -389.21815 -389.21815 0.085644407 0.22783566 0.082523435 -0.053425876 -389.21815 0 1495500 -389.21815 -389.21815 0.015356957 -0.034954394 0.039410836 0.04161443 -389.21815 0 1495600 -389.21815 -389.21815 -0.0035313754 0.031552197 -0.034236479 -0.0079098451 -389.21815 0 1495621 -389.21815 -389.21815 -0.0062970033 -0.0012308385 -0.017839026 0.00017885458 -389.21815 0 Loop time of 0.344602 on 1 procs for 344 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217980861 -389.218150047 -389.218150047 Force two-norm initial, final = 0.110859 2.68125e-05 Force max component initial, final = 0.0786049 2.15284e-05 Final line search alpha, max atom move = 1 2.15284e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30247 | 0.30247 | 0.30247 | 0.0 | 87.77 Neigh | 0.0035899 | 0.0035899 | 0.0035899 | 0.0 | 1.04 Comm | 0.0090816 | 0.0090816 | 0.0090816 | 0.0 | 2.64 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.09 Other | | 0.02907 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 8 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 : 1495621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495621 -389.23954 -389.23954 -32.185593 -100.68588 29.594289 -25.465191 -389.23954 0 1495700 -389.23992 -389.23992 -0.44942656 -0.77880718 -1.0713908 0.50191833 -389.23992 0 1495800 -389.23992 -389.23992 -0.028544204 -0.028179654 -0.027829457 -0.0296235 -389.23992 0 1495900 -389.23992 -389.23992 0.0087830096 0.010302995 0.00807104 0.007974994 -389.23992 0 1496000 -389.23992 -389.23992 -1.0019322e-07 -3.0955092e-06 7.7518617e-06 -4.9569321e-06 -389.23992 0 1496009 -389.23992 -389.23992 3.8255507e-05 -9.3299096e-06 6.7031005e-05 5.7065427e-05 -389.23992 0 Loop time of 0.403791 on 1 procs for 388 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239538802 -389.239920355 -389.239920355 Force two-norm initial, final = 0.145163 1.07258e-07 Force max component initial, final = 0.121516 8.08828e-08 Final line search alpha, max atom move = 1 8.08828e-08 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3505 | 0.3505 | 0.3505 | 0.0 | 86.80 Neigh | 0.0065246 | 0.0065246 | 0.0065246 | 0.0 | 1.62 Comm | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.73 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.10 Other | | 0.03529 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1496009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496009 -389.26737 -389.26737 -59.632678 -124.41497 31.056568 -85.539637 -389.26737 0 1496100 -389.26796 -389.26796 -1.8398293 -4.8902878 -3.8317235 3.2025234 -389.26796 0 1496200 -389.26798 -389.26798 -2.1590744 -0.21768757 -4.6534009 -1.6061349 -389.26798 0 1496300 -389.26798 -389.26798 -1.1235488 -1.512744 -1.9209994 0.063097102 -389.26798 0 1496400 -389.26798 -389.26798 0.044837405 0.17441239 -0.080102223 0.040202046 -389.26798 0 1496500 -389.26798 -389.26798 0.075113567 0.076007914 0.071966636 0.07736615 -389.26798 0 1496600 -389.26798 -389.26798 0.012202691 0.014500828 0.016133101 0.0059741423 -389.26798 0 1496700 -389.26798 -389.26798 0.0036557637 0.0031410477 0.004261205 0.0035650384 -389.26798 0 1496800 -389.26798 -389.26798 -8.3165077e-08 -1.6113567e-05 0.00027278579 -0.00025692172 -389.26798 0 1496900 -389.26798 -389.26798 -7.5595769e-07 -1.243374e-06 -1.2788783e-06 2.5437926e-07 -389.26798 0 1497000 -389.26798 -389.26798 3.9124573e-08 3.3645371e-08 -5.3872201e-08 1.3760055e-07 -389.26798 0 1497064 -389.26798 -389.26798 1.0295541e-08 1.4066202e-08 8.2688423e-09 8.5515783e-09 -389.26798 0 Loop time of 1.07389 on 1 procs for 1055 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.26737049 -389.267979792 -389.267979792 Force two-norm initial, final = 0.200945 2.23984e-11 Force max component initial, final = 0.150142 1.69755e-11 Final line search alpha, max atom move = 1 1.69755e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91804 | 0.91804 | 0.91804 | 0.0 | 85.49 Neigh | 0.035776 | 0.035776 | 0.035776 | 0.0 | 3.33 Comm | 0.02982 | 0.02982 | 0.02982 | 0.0 | 2.78 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.10 Other | | 0.08899 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 74 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 : 1497064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497064 -389.29927 -389.29927 -77.897337 -133.97116 31.026396 -130.74725 -389.29927 0 1497100 -389.29998 -389.29998 4.7606882 4.7143446 5.3726104 4.1951098 -389.29998 0 1497200 -389.30001 -389.30001 0.021846495 0.22049503 -0.09620755 -0.058748 -389.30001 0 1497300 -389.30001 -389.30001 0.0029008625 0.008867126 0.0053993214 -0.00556386 -389.30001 0 1497400 -389.30001 -389.30001 0.00080220561 -0.00067178735 0.00068966417 0.00238874 -389.30001 0 1497500 -389.30001 -389.30001 -3.9825822e-06 -4.1236991e-06 -3.8364218e-06 -3.9876257e-06 -389.30001 0 1497600 -389.30001 -389.30001 3.3353962e-08 2.9981128e-08 4.1303748e-08 2.8777012e-08 -389.30001 0 1497679 -389.30001 -389.30001 3.6765071e-10 6.0326535e-10 -7.1110911e-10 1.2107959e-09 -389.30001 0 Loop time of 0.613014 on 1 procs for 615 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299267303 -389.30001039 -389.30001039 Force two-norm initial, final = 0.24281 4.04987e-12 Force max component initial, final = 0.161652 1.46095e-12 Final line search alpha, max atom move = 1 1.46095e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53018 | 0.53018 | 0.53018 | 0.0 | 86.49 Neigh | 0.01372 | 0.01372 | 0.01372 | 0.0 | 2.24 Comm | 0.017737 | 0.017737 | 0.017737 | 0.0 | 2.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.10 Other | | 0.05067 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1497679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497679 -389.3321 -389.3321 -84.624932 -127.65561 29.956817 -156.17601 -389.3321 0 1497700 -389.33274 -389.33274 -2.7357433 -4.5747313 -0.96471164 -2.6677869 -389.33274 0 1497800 -389.33282 -389.33282 -0.52827493 0.93086521 -1.5140382 -1.0016518 -389.33282 0 1497900 -389.33282 -389.33282 -0.063469369 -0.22760522 0.02930659 0.0078905191 -389.33282 0 1498000 -389.33282 -389.33282 -0.018936723 0.063185466 -0.035965234 -0.084030401 -389.33282 0 1498100 -389.33282 -389.33282 -0.024788416 -0.15578058 0.045842213 0.035573123 -389.33282 0 1498200 -389.33282 -389.33282 -9.8086168e-05 -0.00017279648 -2.9195954e-05 -9.2266073e-05 -389.33282 0 1498293 -389.33282 -389.33282 4.6464666e-06 9.4279365e-05 -0.00012592808 4.5588111e-05 -389.33282 0 Loop time of 0.617239 on 1 procs for 614 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 = -389.332099821 -389.332821424 -389.332821424 Force two-norm initial, final = 0.257914 1.98197e-07 Force max component initial, final = 0.188414 1.51875e-07 Final line search alpha, max atom move = 1 1.51875e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53762 | 0.53762 | 0.53762 | 0.0 | 87.10 Neigh | 0.0088305 | 0.0088305 | 0.0088305 | 0.0 | 1.43 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 2.71 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.10 Other | | 0.05337 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 21 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 : 1498293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498293 -389.36195 -389.36195 -80.219662 -108.37096 28.744792 -161.03282 -389.36195 0 1498300 -389.36232 -389.36232 -7.6789818 -1.6454954 -13.901062 -7.4903875 -389.36232 0 1498400 -389.3625 -389.3625 8.1783275 2.4388001 12.335541 9.7606416 -389.3625 0 1498500 -389.36251 -389.36251 0.96682728 1.262216 1.2248013 0.41346459 -389.36251 0 1498600 -389.36251 -389.36251 0.28668241 0.15664904 0.84347435 -0.14007617 -389.36251 0 1498700 -389.36251 -389.36251 -0.11513206 -0.11479667 -0.13266003 -0.097939489 -389.36251 0 1498800 -389.36251 -389.36251 -0.00013038409 -2.514689e-05 -2.3825169e-05 -0.00034218022 -389.36251 0 1498900 -389.36251 -389.36251 6.3654954e-05 4.0654405e-05 0.00040070946 -0.00025039901 -389.36251 0 1499000 -389.36251 -389.36251 -1.546197e-05 -1.5253333e-05 -1.5907371e-05 -1.5225205e-05 -389.36251 0 1499100 -389.36251 -389.36251 -9.1583182e-09 -2.2850297e-08 2.3089261e-08 -2.7713919e-08 -389.36251 0 1499200 -389.36251 -389.36251 -2.0025967e-08 -4.9160747e-08 6.0725125e-09 -1.6989668e-08 -389.36251 0 1499251 -389.36251 -389.36251 -7.2173997e-09 -1.561078e-08 6.9110621e-09 -1.2952481e-08 -389.36251 0 Loop time of 0.980038 on 1 procs for 958 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361946383 -389.362505613 -389.362505613 Force two-norm initial, final = 0.245635 2.62092e-11 Force max component initial, final = 0.194241 1.8829e-11 Final line search alpha, max atom move = 1 1.8829e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85203 | 0.85203 | 0.85203 | 0.0 | 86.94 Neigh | 0.017571 | 0.017571 | 0.017571 | 0.0 | 1.79 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 2.71 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.10 Other | | 0.08275 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1499251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499251 -389.38447 -389.38447 -65.760238 -81.092106 29.070448 -145.25905 -389.38447 0 1499300 -389.38478 -389.38478 6.978509 5.832561 7.9332643 7.1697017 -389.38478 0 1499400 -389.38479 -389.38479 -1.8023823 -2.7095466 -0.68363316 -2.0139673 -389.38479 0 1499500 -389.38479 -389.38479 -1.8737055 -0.048203049 -2.8123158 -2.7605976 -389.38479 0 1499600 -389.38479 -389.38479 -0.73472585 -1.3854449 0.24883016 -1.0675628 -389.38479 0 1499700 -389.38479 -389.38479 -0.030744652 -0.03962439 -0.027483701 -0.025125866 -389.38479 0 1499800 -389.38479 -389.38479 -0.00012142952 -8.6815158e-05 -0.00018793457 -8.9538834e-05 -389.38479 0 1499900 -389.38479 -389.38479 -2.2214302e-06 -2.9729531e-06 1.2187273e-06 -4.9100647e-06 -389.38479 0 1500000 -389.38479 -389.38479 2.8402924e-09 4.1306483e-09 4.0174924e-09 3.727366e-10 -389.38479 0 1500037 -389.38479 -389.38479 2.4865141e-08 2.2021283e-08 2.9608291e-08 2.2965849e-08 -389.38479 0 Loop time of 0.798265 on 1 procs for 786 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384471517 -389.384794101 -389.384794101 Force two-norm initial, final = 0.208876 5.2935e-11 Force max component initial, final = 0.175188 3.57007e-11 Final line search alpha, max atom move = 1 3.57007e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69529 | 0.69529 | 0.69529 | 0.0 | 87.10 Neigh | 0.012704 | 0.012704 | 0.012704 | 0.0 | 1.59 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 2.79 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.09 Other | | 0.06706 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1500037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500037 -389.39544 -389.39544 -42.505062 -51.486562 33.865613 -109.89424 -389.39544 0 1500100 -389.39555 -389.39555 -8.2980312 -11.121085 -5.4400026 -8.3330062 -389.39555 0 1500200 -389.39555 -389.39555 -0.13444343 -0.098424874 -0.10472267 -0.20018275 -389.39555 0 1500300 -389.39555 -389.39555 -0.12920835 0.068050982 -0.1171277 -0.33854834 -389.39555 0 1500400 -389.39555 -389.39555 -4.1640198e-05 -0.00039196679 -0.0033387875 0.0036058337 -389.39555 0 1500500 -389.39555 -389.39555 1.8760359e-05 7.4821964e-05 0.00020220841 -0.00022074929 -389.39555 0 1500544 -389.39555 -389.39555 8.8526247e-08 9.6697291e-08 2.9863179e-08 1.3901827e-07 -389.39555 0 Loop time of 0.496741 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395441085 -389.395550271 -389.395550271 Force two-norm initial, final = 0.153369 8.15371e-10 Force max component initial, final = 0.132521 1.8266e-10 Final line search alpha, max atom move = 1 1.8266e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4266 | 0.4266 | 0.4266 | 0.0 | 85.88 Neigh | 0.015635 | 0.015635 | 0.015635 | 0.0 | 3.15 Comm | 0.01366 | 0.01366 | 0.01366 | 0.0 | 2.75 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.09 Other | | 0.04029 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1500544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500544 -389.39132 -389.39132 -13.547846 -26.865686 43.702942 -57.480794 -389.39132 0 1500600 -389.39135 -389.39135 -0.9462977 1.1136539 -2.2612664 -1.6912805 -389.39135 0 1500700 -389.39135 -389.39135 -0.44283739 -1.286534 0.33077985 -0.37275803 -389.39135 0 1500800 -389.39135 -389.39135 -0.52170442 0.4337286 -0.4338109 -1.565031 -389.39135 0 1500900 -389.39135 -389.39135 0.10630431 -0.049779824 0.080513165 0.2881796 -389.39135 0 1501000 -389.39135 -389.39135 -0.020928641 -0.021003591 -0.025666076 -0.016116257 -389.39135 0 1501100 -389.39135 -389.39135 -1.90583e-05 -2.8663392e-05 -2.4330136e-05 -4.1813704e-06 -389.39135 0 1501200 -389.39135 -389.39135 2.5982605e-07 -9.4889216e-06 -2.1366829e-06 1.2405083e-05 -389.39135 0 1501300 -389.39135 -389.39135 6.3204068e-09 9.7826021e-09 1.3713246e-08 -4.5346281e-09 -389.39135 0 1501383 -389.39135 -389.39135 -4.4251373e-09 -3.8891551e-09 -7.7213732e-09 -1.6648838e-09 -389.39135 0 Loop time of 0.811941 on 1 procs for 839 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391320101 -389.39134975 -389.39134975 Force two-norm initial, final = 0.0942808 2.57258e-11 Force max component initial, final = 0.0693106 9.30947e-12 Final line search alpha, max atom move = 1 9.30947e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71568 | 0.71568 | 0.71568 | 0.0 | 88.14 Neigh | 0.0043583 | 0.0043583 | 0.0043583 | 0.0 | 0.54 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 2.65 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.10 Other | | 0.06943 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1501383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501383 -389.36993 -389.36993 20.431973 -7.417374 57.999821 10.713473 -389.36993 0 1501400 -389.37012 -389.37012 5.9474015 0.7747323 4.5929376 12.474535 -389.37012 0 1501500 -389.37012 -389.37012 0.023544848 0.02802864 0.029952951 0.012652951 -389.37012 0 1501600 -389.37012 -389.37012 0.0024803298 0.0045350715 -0.029622414 0.032528332 -389.37012 0 1501700 -389.37012 -389.37012 0.00017687412 0.00039367321 2.7622184e-05 0.00010932697 -389.37012 0 1501800 -389.37012 -389.37012 -3.0140254e-09 -1.3018345e-07 -9.4119273e-08 2.1526064e-07 -389.37012 0 1501881 -389.37012 -389.37012 5.2165968e-09 5.2280988e-09 4.2631357e-09 6.1585558e-09 -389.37012 0 Loop time of 0.52111 on 1 procs for 498 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 = -389.369927896 -389.370120437 -389.370120437 Force two-norm initial, final = 0.0873643 1.40523e-11 Force max component initial, final = 0.0699349 7.42614e-12 Final line search alpha, max atom move = 1 7.42614e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45822 | 0.45822 | 0.45822 | 0.0 | 87.93 Neigh | 0.0027323 | 0.0027323 | 0.0027323 | 0.0 | 0.52 Comm | 0.013831 | 0.013831 | 0.013831 | 0.0 | 2.65 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.10 Other | | 0.04567 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1501881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501881 -389.33099 -389.33099 61.85938 14.311646 75.358024 95.908471 -389.33099 0 1501900 -389.33167 -389.33167 -27.04252 -25.124584 -28.947164 -27.055811 -389.33167 0 1502000 -389.33171 -389.33171 -0.32501273 -0.32964428 -0.31528218 -0.33011174 -389.33171 0 1502100 -389.33171 -389.33171 -0.070543189 0.072808144 -0.21245932 -0.071978391 -389.33171 0 1502200 -389.33171 -389.33171 0.0010043732 0.0092481862 -0.00072744348 -0.005507623 -389.33171 0 1502300 -389.33171 -389.33171 1.169493e-06 1.3831848e-06 1.8190765e-06 3.0621777e-07 -389.33171 0 1502400 -389.33171 -389.33171 -2.2594429e-09 5.4367208e-09 -9.2105658e-09 -3.0044838e-09 -389.33171 0 1502460 -389.33171 -389.33171 -1.7065576e-09 -2.8828613e-09 -1.2271114e-09 -1.0097001e-09 -389.33171 0 Loop time of 0.561873 on 1 procs for 579 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330992082 -389.331707873 -389.331707873 Force two-norm initial, final = 0.172229 6.98183e-12 Force max component initial, final = 0.11565 3.47701e-12 Final line search alpha, max atom move = 1 3.47701e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49376 | 0.49376 | 0.49376 | 0.0 | 87.88 Neigh | 0.0060394 | 0.0060394 | 0.0060394 | 0.0 | 1.07 Comm | 0.015077 | 0.015077 | 0.015077 | 0.0 | 2.68 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.09 Other | | 0.04634 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1502460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502460 -389.27652 -389.27652 112.71385 49.447478 93.732229 194.96184 -389.27652 0 1502500 -389.27814 -389.27814 30.218052 42.571396 36.896204 11.186557 -389.27814 0 1502600 -389.27824 -389.27824 -0.076918094 -1.1855785 2.0317044 -1.0768802 -389.27824 0 1502700 -389.27824 -389.27824 0.15456216 0.20077145 0.085900647 0.1770144 -389.27824 0 1502800 -389.27824 -389.27824 0.20931805 0.30153848 0.18375196 0.14266371 -389.27824 0 1502900 -389.27824 -389.27824 0.002345955 0.0027330035 0.020405944 -0.016101082 -389.27824 0 1503000 -389.27824 -389.27824 -5.6637134e-06 1.7640742e-06 -1.2606167e-05 -6.1490478e-06 -389.27824 0 1503100 -389.27824 -389.27824 -4.446323e-06 -4.130139e-06 -5.8087201e-06 -3.4001098e-06 -389.27824 0 1503200 -389.27824 -389.27824 3.398172e-08 2.2617929e-08 9.1085527e-08 -1.1758295e-08 -389.27824 0 1503300 -389.27824 -389.27824 -2.3962191e-09 -5.1494373e-09 -1.0845142e-08 8.8059222e-09 -389.27824 0 1503317 -389.27824 -389.27824 -1.2260235e-08 -1.552321e-08 -1.6323914e-08 -4.9335813e-09 -389.27824 0 Loop time of 0.875504 on 1 procs for 857 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 = -389.276522153 -389.278242041 -389.278242041 Force two-norm initial, final = 0.296145 2.82443e-11 Force max component initial, final = 0.235122 1.9689e-11 Final line search alpha, max atom move = 1 1.9689e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74496 | 0.74496 | 0.74496 | 0.0 | 85.09 Neigh | 0.034034 | 0.034034 | 0.034034 | 0.0 | 3.89 Comm | 0.024475 | 0.024475 | 0.024475 | 0.0 | 2.80 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.10 Other | | 0.07101 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1503317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503317 -389.21121 -389.21121 169.45672 97.690577 110.43304 300.24654 -389.21121 0 1503400 -389.21442 -389.21442 12.445983 22.565536 -11.079479 25.851894 -389.21442 0 1503500 -389.21447 -389.21447 -0.71056181 -0.086161903 -0.80378476 -1.2417388 -389.21447 0 1503600 -389.21447 -389.21447 -1.3331588 -1.0032485 0.20084411 -3.1970722 -389.21447 0 1503700 -389.21447 -389.21447 0.090557292 0.23568011 -0.024205965 0.060197729 -389.21447 0 1503731 -389.21447 -389.21447 -0.057726179 -0.068700715 -0.045822406 -0.058655415 -389.21447 0 Loop time of 0.453889 on 1 procs for 414 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 = -389.211207993 -389.214468811 -389.214468811 Force two-norm initial, final = 0.435315 0.000151124 Force max component initial, final = 0.362182 8.29141e-05 Final line search alpha, max atom move = 1 8.29141e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36841 | 0.36841 | 0.36841 | 0.0 | 81.17 Neigh | 0.035363 | 0.035363 | 0.035363 | 0.0 | 7.79 Comm | 0.013413 | 0.013413 | 0.013413 | 0.0 | 2.96 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.09 Other | | 0.03623 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 80 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 : 1503731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503731 -389.14228 -389.14228 226.42722 154.87514 122.39625 402.01026 -389.14228 0 1503800 -389.14725 -389.14725 -0.72928676 18.342601 49.850423 -70.380885 -389.14725 0 1503900 -389.14752 -389.14752 -0.13654575 0.087729127 0.025683913 -0.52305029 -389.14752 0 1504000 -389.14752 -389.14752 -0.0033342029 -0.020552901 0.017170447 -0.0066201547 -389.14752 0 1504100 -389.14752 -389.14752 0.0050412897 0.020285016 0.1078175 -0.11297865 -389.14752 0 1504169 -389.14752 -389.14752 0.00068720358 0.00063857575 0.00044895354 0.00097408143 -389.14752 0 Loop time of 0.476682 on 1 procs for 438 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.14227505 -389.147523067 -389.147523067 Force two-norm initial, final = 0.574087 3.92569e-06 Force max component initial, final = 0.485121 1.17543e-06 Final line search alpha, max atom move = 1 1.17543e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3845 | 0.3845 | 0.3845 | 0.0 | 80.66 Neigh | 0.040634 | 0.040634 | 0.040634 | 0.0 | 8.52 Comm | 0.014436 | 0.014436 | 0.014436 | 0.0 | 3.03 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.10 Other | | 0.03656 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 86 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 : 1504169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504169 -389.07855 -389.07855 277.20224 215.84173 126.91996 488.84501 -389.07855 0 1504200 -389.08496 -389.08496 -204.25066 -209.93402 -169.63656 -233.18141 -389.08496 0 1504300 -389.08587 -389.08587 0.45417913 2.9218495 -2.7651648 1.2058526 -389.08587 0 1504400 -389.08588 -389.08588 0.41382174 0.95058712 1.0653949 -0.7745168 -389.08588 0 1504500 -389.08588 -389.08588 -0.58905705 -0.22426524 -0.54712123 -0.99578468 -389.08588 0 1504600 -389.08588 -389.08588 -0.16849526 -0.4653047 -0.45006244 0.40988137 -389.08588 0 1504700 -389.08588 -389.08588 -0.16177655 -0.20976602 -0.15843783 -0.1171258 -389.08588 0 1504800 -389.08588 -389.08588 -0.10885781 0.16165415 -0.23592833 -0.25229923 -389.08588 0 1504900 -389.08588 -389.08588 0.024903184 0.025131053 0.031745017 0.017833481 -389.08588 0 1505000 -389.08588 -389.08588 -0.00074199035 -0.00074870993 -0.00067366911 -0.000803592 -389.08588 0 1505100 -389.08588 -389.08588 -2.9630109e-06 -4.5274123e-05 -2.2311836e-05 5.8696927e-05 -389.08588 0 1505200 -389.08588 -389.08588 7.9138829e-06 6.7758192e-06 6.5103002e-06 1.0455529e-05 -389.08588 0 1505300 -389.08588 -389.08588 9.350455e-08 8.9664188e-08 1.1030926e-07 8.0540205e-08 -389.08588 0 1505326 -389.08588 -389.08588 -3.4531459e-09 1.6263131e-08 -2.5870712e-08 -7.5185643e-10 -389.08588 0 Loop time of 1.15767 on 1 procs for 1157 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078550511 -389.085879842 -389.085879842 Force two-norm initial, final = 0.696599 3.88499e-11 Force max component initial, final = 0.590225 3.12573e-11 Final line search alpha, max atom move = 1 3.12573e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99138 | 0.99138 | 0.99138 | 0.0 | 85.64 Neigh | 0.037495 | 0.037495 | 0.037495 | 0.0 | 3.24 Comm | 0.032928 | 0.032928 | 0.032928 | 0.0 | 2.84 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.09 Other | | 0.09452 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 79 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 : 1505326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505326 -389.02853 -389.02853 313.75629 272.12202 121.98296 547.16389 -389.02853 0 1505400 -389.03691 -389.03691 75.205395 28.245638 120.69717 76.673376 -389.03691 0 1505500 -389.03734 -389.03734 -3.0401493 -3.1684867 -3.5987643 -2.3531969 -389.03734 0 1505600 -389.03735 -389.03735 -0.20808908 -0.85868557 0.098939026 0.13547929 -389.03735 0 1505700 -389.03735 -389.03735 -1.4179314 -1.8113282 -1.1159606 -1.3265053 -389.03735 0 1505800 -389.03735 -389.03735 -0.031677572 -0.029398081 -0.024306732 -0.041327903 -389.03735 0 1505900 -389.03735 -389.03735 -0.0015407419 -0.003440609 -0.0026708043 0.0014891875 -389.03735 0 1506000 -389.03735 -389.03735 -0.002467672 -0.0016138846 -0.0031450475 -0.0026440839 -389.03735 0 1506078 -389.03735 -389.03735 1.423499e-06 4.0358746e-05 -0.00011564099 7.9552742e-05 -389.03735 0 Loop time of 0.845372 on 1 procs for 752 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028531073 -389.037346261 -389.037346261 Force two-norm initial, final = 0.783946 2.24708e-07 Force max component initial, final = 0.661098 1.39845e-07 Final line search alpha, max atom move = 1 1.39845e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67737 | 0.67737 | 0.67737 | 0.0 | 80.13 Neigh | 0.075787 | 0.075787 | 0.075787 | 0.0 | 8.96 Comm | 0.025657 | 0.025657 | 0.025657 | 0.0 | 3.03 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.09 Other | | 0.06568 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 163 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506078 -388.99758 -388.99758 328.63228 313.54403 107.91389 564.43893 -388.99758 0 1506100 -389.00496 -389.00496 -23.287673 3.1217545 -29.611637 -43.373135 -389.00496 0 1506200 -389.00645 -389.00645 -2.9137231 2.6385555 -5.8381653 -5.5415596 -389.00645 0 1506300 -389.00648 -389.00648 0.30238924 1.1957426 -0.083731224 -0.20484364 -389.00648 0 1506400 -389.00648 -389.00648 0.64709947 0.69311011 0.32261602 0.92557227 -389.00648 0 1506500 -389.00648 -389.00648 0.91544465 0.86511847 0.88540304 0.99581243 -389.00648 0 1506600 -389.00648 -389.00648 0.2395466 -0.21939645 0.37084936 0.5671869 -389.00648 0 1506700 -389.00648 -389.00648 0.13482547 0.27445261 0.14761708 -0.017593269 -389.00648 0 1506800 -389.00648 -389.00648 0.021529912 0.04703934 -0.053218556 0.070768951 -389.00648 0 1506900 -389.00648 -389.00648 0.069080274 0.021146602 0.10806372 0.078030503 -389.00648 0 1507000 -389.00648 -389.00648 -0.0044509932 -0.0021238631 -0.0056645544 -0.0055645622 -389.00648 0 1507013 -389.00648 -389.00648 0.00046562354 0.0006440214 0.00078375052 -3.0901314e-05 -389.00648 0 Loop time of 0.975938 on 1 procs for 935 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997580481 -389.006480042 -389.006480042 Force two-norm initial, final = 0.818217 3.2464e-06 Force max component initial, final = 0.68253 9.48691e-07 Final line search alpha, max atom move = 1 9.48691e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8188 | 0.8188 | 0.8188 | 0.0 | 83.90 Neigh | 0.048166 | 0.048166 | 0.048166 | 0.0 | 4.94 Comm | 0.02841 | 0.02841 | 0.02841 | 0.0 | 2.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.10 Other | | 0.07944 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 102 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 : 1507013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507013 -388.98558 -388.98558 316.54947 328.31945 87.111539 534.21741 -388.98558 0 1507100 -388.99284 -388.99284 -0.94900028 0.13340904 -2.3434009 -0.63700899 -388.99284 0 1507200 -388.99294 -388.99294 3.6489236 3.860654 1.7106714 5.3754452 -388.99294 0 1507300 -388.99294 -388.99294 0.35883082 0.29753492 0.4760183 0.30293925 -388.99294 0 1507400 -388.99294 -388.99294 0.0054460299 -0.053551116 -0.011961577 0.081850784 -388.99294 0 1507500 -388.99294 -388.99294 0.035888691 0.027175295 0.033391458 0.04709932 -388.99294 0 1507600 -388.99294 -388.99294 0.0011372221 0.0026718759 -0.00052935494 0.0012691454 -388.99294 0 1507654 -388.99294 -388.99294 0.00019092548 0.00016279424 0.00011110107 0.00029888115 -388.99294 0 Loop time of 0.668955 on 1 procs for 641 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 = -388.98558011 -388.992944168 -388.992944168 Force two-norm initial, final = 0.787233 6.341e-07 Force max component initial, final = 0.646542 3.61719e-07 Final line search alpha, max atom move = 1 3.61719e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56691 | 0.56691 | 0.56691 | 0.0 | 84.74 Neigh | 0.02621 | 0.02621 | 0.02621 | 0.0 | 3.92 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 2.81 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.05627 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 55 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 : 1507654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507654 -388.98737 -388.98737 278.6168 310.8353 63.370544 461.64456 -388.98737 0 1507700 -388.99183 -388.99183 32.976477 42.384825 17.435193 39.109413 -388.99183 0 1507800 -388.99232 -388.99232 -0.36139446 -1.5780869 -2.7688606 3.2627641 -388.99232 0 1507900 -388.99234 -388.99234 0.0084311241 -0.33280874 0.75245306 -0.39435095 -388.99234 0 1508000 -388.99234 -388.99234 0.51607949 -0.032039582 0.49669497 1.0835831 -388.99234 0 1508100 -388.99234 -388.99234 -0.0095807851 -0.0088224547 -0.02826561 0.0083457092 -388.99234 0 1508200 -388.99234 -388.99234 -0.0011427669 -0.0012546155 -0.0030706553 0.00089696998 -388.99234 0 1508300 -388.99234 -388.99234 1.4956284e-07 -2.9229869e-06 1.4331724e-05 -1.0960048e-05 -388.99234 0 1508400 -388.99234 -388.99234 -6.1492103e-08 2.7988555e-07 1.9055126e-07 -6.5491312e-07 -388.99234 0 1508479 -388.99234 -388.99234 7.657228e-09 1.1160983e-08 4.195687e-09 7.6150145e-09 -388.99234 0 Loop time of 0.869784 on 1 procs for 825 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 = -388.987369157 -388.992341669 -388.992341669 Force two-norm initial, final = 0.693889 2.47287e-11 Force max component initial, final = 0.559154 1.35243e-11 Final line search alpha, max atom move = 1 1.35243e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72639 | 0.72639 | 0.72639 | 0.0 | 83.51 Neigh | 0.046734 | 0.046734 | 0.046734 | 0.0 | 5.37 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 2.87 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.09 Other | | 0.07081 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508479 -388.99599 -388.99599 221.32685 264.21332 39.873086 359.89413 -388.99599 0 1508500 -388.99811 -388.99811 -79.292955 -29.774199 -84.260857 -123.84381 -388.99811 0 1508600 -388.9987 -388.9987 -4.9750039 -0.10929708 -6.3639731 -8.4517417 -388.9987 0 1508700 -388.99873 -388.99873 -0.6936566 0.18275922 -1.2897165 -0.9740125 -388.99873 0 1508800 -388.99873 -388.99873 -0.19638814 -0.17740582 -0.20131257 -0.21044601 -388.99873 0 1508900 -388.99873 -388.99873 0.17964768 0.2249376 0.071349898 0.24265554 -388.99873 0 1509000 -388.99873 -388.99873 0.02957472 0.031360617 0.0095652018 0.04779834 -388.99873 0 1509100 -388.99873 -388.99873 0.0092023847 0.011966919 0.0080755664 0.0075646684 -388.99873 0 1509200 -388.99873 -388.99873 4.5787154e-06 -0.00030745925 -9.2430078e-05 0.00041362548 -388.99873 0 1509275 -388.99873 -388.99873 2.0362238e-07 2.1172008e-07 2.3105221e-07 1.6809484e-07 -388.99873 0 Loop time of 0.858015 on 1 procs for 796 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.995991863 -388.998726157 -388.998726157 Force two-norm initial, final = 0.553777 5.00111e-10 Force max component initial, final = 0.436194 2.80222e-10 Final line search alpha, max atom move = 1 2.80222e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7207 | 0.7207 | 0.7207 | 0.0 | 84.00 Neigh | 0.040217 | 0.040217 | 0.040217 | 0.0 | 4.69 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 2.92 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.10 Other | | 0.07103 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1509275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509275 -389.00558 -389.00558 153.7244 197.41891 18.277782 245.47652 -389.00558 0 1509300 -389.00662 -389.00662 -6.3050704 17.178688 -29.691861 -6.4020382 -389.00662 0 1509400 -389.00675 -389.00675 -1.6385323 -1.8587791 -0.92946709 -2.1273508 -389.00675 0 1509500 -389.00675 -389.00675 -0.99469291 -0.78543344 -1.6806197 -0.51802561 -389.00675 0 1509600 -389.00675 -389.00675 -0.52202812 -0.92240656 -0.44123405 -0.20244375 -389.00675 0 1509700 -389.00675 -389.00675 0.063684629 0.061592917 0.066738312 0.062722658 -389.00675 0 1509800 -389.00675 -389.00675 0.015699249 0.02113544 0.015042991 0.010919316 -389.00675 0 1509900 -389.00675 -389.00675 -3.8838565e-05 0.00014786969 -1.9529698e-05 -0.00024485569 -389.00675 0 1510000 -389.00675 -389.00675 6.315034e-07 5.3685685e-07 8.4594374e-07 5.117096e-07 -389.00675 0 1510100 -389.00675 -389.00675 5.4102277e-09 -5.2266872e-09 3.2596178e-08 -1.1138807e-08 -389.00675 0 1510200 -389.00675 -389.00675 1.7378965e-09 -4.6025743e-09 1.4812104e-09 8.3350535e-09 -389.00675 0 1510202 -389.00675 -389.00675 5.7808863e-10 2.6971129e-10 8.4605726e-10 6.1849734e-10 -389.00675 0 Loop time of 0.964167 on 1 procs for 927 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005576968 -389.006750527 -389.006750527 Force two-norm initial, final = 0.389009 2.90234e-12 Force max component initial, final = 0.29766 1.02637e-12 Final line search alpha, max atom move = 1 1.02637e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83032 | 0.83032 | 0.83032 | 0.0 | 86.12 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 2.36 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.77 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.10 Other | | 0.08325 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 46 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 : 1510202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510202 -389.01236 -389.01236 82.33792 119.14709 -1.2213703 129.08804 -389.01236 0 1510300 -389.01266 -389.01266 -0.50527343 -0.77043662 -0.72348191 -0.021901744 -389.01266 0 1510400 -389.01266 -389.01266 -0.41102195 -0.55821807 -0.4605196 -0.21432818 -389.01266 0 1510500 -389.01266 -389.01266 -0.31866433 -0.35956266 -0.2093365 -0.38709384 -389.01266 0 1510600 -389.01266 -389.01266 -0.035500747 0.056173767 0.031581974 -0.19425798 -389.01266 0 1510700 -389.01266 -389.01266 0.009300775 0.0081792368 0.0082616143 0.011461474 -389.01266 0 1510800 -389.01266 -389.01266 -3.1031451e-05 -5.0296908e-05 -4.7207962e-05 4.4105168e-06 -389.01266 0 1510900 -389.01266 -389.01266 -1.2077927e-07 1.1893273e-06 -3.1479911e-07 -1.236866e-06 -389.01266 0 1511000 -389.01266 -389.01266 -2.0839945e-08 -3.8533283e-09 -3.3401456e-08 -2.5265051e-08 -389.01266 0 1511100 -389.01266 -389.01266 -3.0062409e-08 -3.1492432e-08 -2.6889715e-08 -3.180508e-08 -389.01266 0 1511200 -389.01266 -389.01266 -1.3725462e-08 -4.0230157e-09 -2.7388336e-08 -9.7650339e-09 -389.01266 0 1511218 -389.01266 -389.01266 -1.3994432e-08 1.2133263e-09 -2.5590041e-08 -1.7606581e-08 -389.01266 0 Loop time of 1.00101 on 1 procs for 1016 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.012359323 -389.012664065 -389.012664065 Force two-norm initial, final = 0.216008 3.94966e-11 Force max component initial, final = 0.156577 3.10471e-11 Final line search alpha, max atom move = 1 3.10471e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86756 | 0.86756 | 0.86756 | 0.0 | 86.67 Neigh | 0.021744 | 0.021744 | 0.021744 | 0.0 | 2.17 Comm | 0.027184 | 0.027184 | 0.027184 | 0.0 | 2.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.10 Other | | 0.08338 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1511218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511218 -389.01442 -389.01442 10.598623 36.249121 -18.894692 14.441439 -389.01442 0 1511300 -389.01442 -389.01442 -0.52115329 -0.31566798 -1.2556184 0.0078264592 -389.01442 0 1511400 -389.01442 -389.01442 -0.30554115 -0.33910774 -0.3432463 -0.23426941 -389.01442 0 1511500 -389.01442 -389.01442 -0.19150161 -0.25553228 -0.18413986 -0.1348327 -389.01442 0 1511600 -389.01442 -389.01442 -0.019755806 -0.1108057 0.082349049 -0.030810773 -389.01442 0 1511700 -389.01442 -389.01442 5.5847753e-06 -8.2254752e-06 2.176098e-05 3.2188211e-06 -389.01442 0 1511800 -389.01442 -389.01442 -5.0721683e-06 -4.0028426e-06 -7.5685869e-06 -3.6450753e-06 -389.01442 0 1511824 -389.01442 -389.01442 -1.8169746e-07 1.2544048e-06 2.193108e-07 -2.018808e-06 -389.01442 0 Loop time of 0.592092 on 1 procs for 606 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 = -389.01441755 -389.014421453 -389.014421453 Force two-norm initial, final = 0.0526658 2.90688e-09 Force max component initial, final = 0.0439752 2.44911e-09 Final line search alpha, max atom move = 1 2.44911e-09 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52394 | 0.52394 | 0.52394 | 0.0 | 88.49 Neigh | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.26 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.66 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.10 Other | | 0.05011 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1511824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511824 -389.01145 -389.01145 -58.850893 -46.094349 -35.600732 -94.857597 -389.01145 0 1511900 -389.01163 -389.01163 0.98877401 1.3318876 0.63453621 0.99989828 -389.01163 0 1512000 -389.01163 -389.01163 -0.1582272 -0.31863614 -0.081124233 -0.074921229 -389.01163 0 1512100 -389.01163 -389.01163 -0.075316647 0.063232794 -0.018426174 -0.27075656 -389.01163 0 1512200 -389.01163 -389.01163 -0.022908625 0.35183913 -0.096539609 -0.32402539 -389.01163 0 1512300 -389.01163 -389.01163 0.0013506578 -0.00016876667 0.0037503038 0.0004704363 -389.01163 0 1512400 -389.01163 -389.01163 -1.2032559e-06 -6.9509001e-06 -4.4564713e-06 7.7976039e-06 -389.01163 0 1512500 -389.01163 -389.01163 -1.0884042e-08 2.8236329e-07 -1.0305164e-07 -2.1196378e-07 -389.01163 0 1512600 -389.01163 -389.01163 6.8460395e-08 4.2088101e-08 6.9318507e-08 9.3974576e-08 -389.01163 0 1512700 -389.01163 -389.01163 -4.5914629e-09 7.6993265e-10 -3.4377112e-09 -1.110661e-08 -389.01163 0 1512747 -389.01163 -389.01163 6.0119437e-09 5.161713e-09 5.8631245e-10 1.2287806e-08 -389.01163 0 Loop time of 0.899443 on 1 procs for 923 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011445667 -389.011631502 -389.011631502 Force two-norm initial, final = 0.138066 1.73293e-11 Force max component initial, final = 0.115078 1.4907e-11 Final line search alpha, max atom move = 1 1.4907e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78602 | 0.78602 | 0.78602 | 0.0 | 87.39 Neigh | 0.011508 | 0.011508 | 0.011508 | 0.0 | 1.28 Comm | 0.024908 | 0.024908 | 0.024908 | 0.0 | 2.77 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.11 Other | | 0.07585 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1512747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512747 -389.00467 -389.00467 -126.60042 -126.04281 -52.499797 -201.25865 -389.00467 0 1512800 -389.00546 -389.00546 9.6990549 6.3565354 -0.86308877 23.603718 -389.00546 0 1512900 -389.00551 -389.00551 3.9397644 7.499414 2.9349671 1.384912 -389.00551 0 1513000 -389.00552 -389.00552 1.2971568 1.2631702 0.15706801 2.4712322 -389.00552 0 1513100 -389.00552 -389.00552 14.637242 19.823073 8.6080585 15.480594 -389.00552 0 1513200 -389.00552 -389.00552 0.46115388 0.050427399 0.62599534 0.70703891 -389.00552 0 1513300 -389.00552 -389.00552 0.054975834 0.15628209 0.005008501 0.0036369088 -389.00552 0 1513400 -389.00552 -389.00552 0.22386982 0.17096574 0.25042445 0.25021926 -389.00552 0 1513500 -389.00552 -389.00552 0.069183306 0.14866717 -0.051715953 0.1105987 -389.00552 0 1513512 -389.00552 -389.00552 0.0025381445 -0.0034824335 0.0092366382 0.0018602289 -389.00552 0 Loop time of 0.756762 on 1 procs for 765 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.004672947 -389.005524022 -389.005524022 Force two-norm initial, final = 0.301063 1.637e-05 Force max component initial, final = 0.244131 1.12008e-05 Final line search alpha, max atom move = 1 1.12008e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64665 | 0.64665 | 0.64665 | 0.0 | 85.45 Neigh | 0.025689 | 0.025689 | 0.025689 | 0.0 | 3.39 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 2.80 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.03 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.10 Other | | 0.06227 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 1513512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513512 -388.99695 -388.99695 -192.00765 -199.26203 -69.833528 -306.92741 -388.99695 0 1513600 -388.999 -388.999 -14.564953 -21.632561 -1.8746702 -20.187628 -388.999 0 1513700 -388.99904 -388.99904 0.031289898 -0.39734313 -0.27184956 0.76306238 -388.99904 0 1513800 -388.99904 -388.99904 0.23581759 0.10328717 0.14206351 0.46210209 -388.99904 0 1513900 -388.99904 -388.99904 0.0040035266 0.0094214926 0.0054555279 -0.0028664408 -388.99904 0 1514000 -388.99904 -388.99904 -0.0063044401 -0.009490754 -0.0071555929 -0.0022669733 -388.99904 0 1514003 -388.99904 -388.99904 -0.0035174999 -0.0027486485 -0.0053358669 -0.0024679842 -388.99904 0 Loop time of 0.489776 on 1 procs for 491 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 = -388.996948025 -388.999042295 -388.999042295 Force two-norm initial, final = 0.461076 7.96668e-06 Force max component initial, final = 0.372214 6.46762e-06 Final line search alpha, max atom move = 1 6.46762e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40584 | 0.40584 | 0.40584 | 0.0 | 82.86 Neigh | 0.029931 | 0.029931 | 0.029931 | 0.0 | 6.11 Comm | 0.014397 | 0.014397 | 0.014397 | 0.0 | 2.94 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.09 Other | | 0.03906 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1514003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514003 -388.9929 -388.9929 -254.8224 -262.41065 -88.614342 -413.4422 -388.9929 0 1514100 -388.99686 -388.99686 40.542094 74.051405 4.4880188 43.086858 -388.99686 0 1514200 -388.99695 -388.99695 2.1415845 -2.5575319 0.79841492 8.1838706 -388.99695 0 1514300 -388.99696 -388.99696 -2.4098247 0.44739323 -4.5254042 -3.151463 -388.99696 0 1514400 -388.99696 -388.99696 0.0095308501 0.017716469 0.042037195 -0.031161114 -388.99696 0 1514500 -388.99696 -388.99696 3.3724226e-05 3.2731593e-05 1.4807395e-05 5.363369e-05 -388.99696 0 1514600 -388.99696 -388.99696 -6.2889468e-06 -7.5863919e-06 -4.9810037e-06 -6.2994447e-06 -388.99696 0 1514700 -388.99696 -388.99696 -2.6559176e-09 -6.8343942e-08 -5.368207e-08 1.1405826e-07 -388.99696 0 1514789 -388.99696 -388.99696 4.3880442e-09 6.8544977e-09 2.9962851e-09 3.3133499e-09 -388.99696 0 Loop time of 0.847706 on 1 procs for 786 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 = -388.99290128 -388.996959015 -388.996959015 Force two-norm initial, final = 0.616155 1.12736e-11 Force max component initial, final = 0.501179 8.30533e-12 Final line search alpha, max atom move = 1 8.30533e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69496 | 0.69496 | 0.69496 | 0.0 | 81.98 Neigh | 0.056679 | 0.056679 | 0.056679 | 0.0 | 6.69 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 3.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.09 Other | | 0.06957 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 120 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 : 1514789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514789 -388.99892 -388.99892 -313.16623 -310.89074 -109.40944 -519.19851 -388.99892 0 1514800 -389.0033 -389.0033 136.58018 105.36892 130.91353 173.45809 -389.0033 0 1514900 -389.00563 -389.00563 -10.610537 -11.192378 -10.232937 -10.406296 -389.00563 0 1515000 -389.00566 -389.00566 0.64295538 0.45204087 0.65682909 0.81999619 -389.00566 0 1515100 -389.00566 -389.00566 -0.0034091117 0.038399174 -0.056616172 0.0079896625 -389.00566 0 1515200 -389.00566 -389.00566 0.0084211265 0.00022763724 0.0115244 0.013511343 -389.00566 0 1515300 -389.00566 -389.00566 0.00010588648 0.00063255194 -0.0013961019 0.0010812094 -389.00566 0 1515384 -389.00566 -389.00566 -0.00052076275 -0.00068491499 -0.00045385953 -0.00042351373 -389.00566 0 Loop time of 0.618263 on 1 procs for 595 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998917856 -389.005660396 -389.005660396 Force two-norm initial, final = 0.761967 1.12289e-06 Force max component initial, final = 0.629007 8.29248e-07 Final line search alpha, max atom move = 1 8.29248e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51316 | 0.51316 | 0.51316 | 0.0 | 83.00 Neigh | 0.034754 | 0.034754 | 0.034754 | 0.0 | 5.62 Comm | 0.018587 | 0.018587 | 0.018587 | 0.0 | 3.01 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.09 Other | | 0.05107 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 77 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 : 1515384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515384 -389.02228 -389.02228 -360.32045 -336.9362 -130.3124 -613.71274 -389.02228 0 1515400 -389.02907 -389.02907 -146.71496 -128.54907 -270.53549 -41.06033 -389.02907 0 1515500 -389.0318 -389.0318 0.63106701 -4.5495725 4.8052378 1.6375357 -389.0318 0 1515600 -389.03182 -389.03182 3.2515156 3.1100336 4.1850866 2.4594268 -389.03182 0 1515700 -389.03182 -389.03182 -0.09492366 -0.1359195 -0.14034459 -0.0085068877 -389.03182 0 1515800 -389.03182 -389.03182 0.18537837 0.19256532 0.13342965 0.23014014 -389.03182 0 1515900 -389.03182 -389.03182 0.0061566657 0.0052561702 0.021705107 -0.0084912797 -389.03182 0 1516000 -389.03182 -389.03182 0.0016402239 0.0056940082 0.0093578644 -0.010131201 -389.03182 0 1516100 -389.03182 -389.03182 -4.3938607e-05 0.022935445 -0.0070189746 -0.016048286 -389.03182 0 1516200 -389.03182 -389.03182 0.00026937438 0.00028597761 0.00027574413 0.00024640139 -389.03182 0 1516285 -389.03182 -389.03182 -2.3171211e-07 -4.68848e-07 -1.0400268e-06 8.137385e-07 -389.03182 0 Loop time of 0.912462 on 1 procs for 901 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.022283824 -389.031818779 -389.031818779 Force two-norm initial, final = 0.883202 1.71077e-09 Force max component initial, final = 0.742933 1.25766e-09 Final line search alpha, max atom move = 1 1.25766e-09 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77449 | 0.77449 | 0.77449 | 0.0 | 84.88 Neigh | 0.035461 | 0.035461 | 0.035461 | 0.0 | 3.89 Comm | 0.025741 | 0.025741 | 0.025741 | 0.0 | 2.82 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.09 Other | | 0.07574 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1516285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516285 -389.06824 -389.06824 -385.27557 -332.39352 -146.17483 -677.25837 -389.06824 0 1516300 -389.07589 -389.07589 359.47902 615.72329 265.99159 196.72216 -389.07589 0 1516400 -389.07915 -389.07915 -1.5847828 -8.7944188 4.3427621 -0.30269179 -389.07915 0 1516500 -389.07937 -389.07937 -1.3238908 -4.4214121 1.5414681 -1.0917285 -389.07937 0 1516600 -389.07937 -389.07937 -0.0062706068 -0.19851469 -0.10993125 0.28963413 -389.07937 0 1516700 -389.07937 -389.07937 0.033864882 0.031115455 0.030546725 0.039932467 -389.07937 0 1516800 -389.07937 -389.07937 3.0210607e-05 -4.1911262e-05 -0.00023706094 0.00036960402 -389.07937 0 1516900 -389.07937 -389.07937 4.6582478e-06 5.3712831e-06 4.6410086e-06 3.9624518e-06 -389.07937 0 1517000 -389.07937 -389.07937 4.5319603e-09 2.4188933e-09 1.7887096e-09 9.388278e-09 -389.07937 0 1517004 -389.07937 -389.07937 1.131432e-08 6.4209576e-09 1.2952247e-08 1.4569756e-08 -389.07937 0 Loop time of 0.744796 on 1 procs for 719 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068242614 -389.079373588 -389.079373588 Force two-norm initial, final = 0.954144 3.16685e-11 Force max component initial, final = 0.819099 1.76223e-11 Final line search alpha, max atom move = 1 1.76223e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61019 | 0.61019 | 0.61019 | 0.0 | 81.93 Neigh | 0.049799 | 0.049799 | 0.049799 | 0.0 | 6.69 Comm | 0.024597 | 0.024597 | 0.024597 | 0.0 | 3.30 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.09 Other | | 0.05938 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517004 -389.13608 -389.13608 -381.28106 -296.32568 -152.43252 -695.08497 -389.13608 0 1517100 -389.14582 -389.14582 -38.212637 -25.117466 -78.631428 -10.889016 -389.14582 0 1517200 -389.14654 -389.14654 -21.517416 -43.581564 -14.309705 -6.6609785 -389.14654 0 1517300 -389.14669 -389.14669 -13.19845 -21.182098 -0.53885326 -17.874398 -389.14669 0 1517400 -389.14678 -389.14678 -0.63981295 -0.99958965 1.2707836 -2.1906328 -389.14678 0 1517500 -389.14678 -389.14678 -0.40892829 -0.26822387 -0.34305349 -0.61550751 -389.14678 0 1517600 -389.14678 -389.14678 -0.0074378737 -0.10334168 0.042929019 0.038099037 -389.14678 0 1517700 -389.14678 -389.14678 0.0011177585 0.00061770117 0.0017428176 0.00099275661 -389.14678 0 1517717 -389.14678 -389.14678 0.0026481258 0.0027416402 0.0026319643 0.0025707728 -389.14678 0 Loop time of 0.857563 on 1 procs for 713 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 = -389.136080921 -389.146783722 -389.146783722 Force two-norm initial, final = 0.958101 5.96914e-06 Force max component initial, final = 0.839842 3.30951e-06 Final line search alpha, max atom move = 1 3.30951e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61649 | 0.61649 | 0.61649 | 0.0 | 71.89 Neigh | 0.1471 | 0.1471 | 0.1471 | 0.0 | 17.15 Comm | 0.029504 | 0.029504 | 0.029504 | 0.0 | 3.44 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.08 Other | | 0.06363 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 332 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517717 -389.21842 -389.21842 -350.35168 -239.06261 -146.9116 -665.08084 -389.21842 0 1517800 -389.22689 -389.22689 0.20264044 1.6929476 -3.7472072 2.6621809 -389.22689 0 1517900 -389.22712 -389.22712 4.1647145 1.4903992 7.9722232 3.031521 -389.22712 0 1518000 -389.22712 -389.22712 -1.7782767 -0.25191749 -2.1412881 -2.9416245 -389.22712 0 1518100 -389.22713 -389.22713 -0.808184 -0.6123414 -1.2445924 -0.56761816 -389.22713 0 1518200 -389.22713 -389.22713 -0.0050963315 -0.010104217 -0.020477236 0.015292458 -389.22713 0 1518300 -389.22713 -389.22713 -0.0027472061 -0.0030636328 -0.0031789682 -0.0019990172 -389.22713 0 1518400 -389.22713 -389.22713 -0.00015989346 -0.00039692416 -0.001022106 0.00093934976 -389.22713 0 1518500 -389.22713 -389.22713 -1.1224597e-08 -1.6036865e-08 -3.1089064e-08 1.3452138e-08 -389.22713 0 1518600 -389.22713 -389.22713 4.9923003e-09 5.7477875e-09 5.677003e-09 3.5521106e-09 -389.22713 0 1518629 -389.22713 -389.22713 -3.2424809e-09 -2.5022696e-09 -2.5622123e-09 -4.6629607e-09 -389.22713 0 Loop time of 0.926365 on 1 procs for 912 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218422182 -389.227126423 -389.227126423 Force two-norm initial, final = 0.897706 9.01788e-12 Force max component initial, final = 0.802867 5.62992e-12 Final line search alpha, max atom move = 1 5.62992e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76726 | 0.76726 | 0.76726 | 0.0 | 82.82 Neigh | 0.055804 | 0.055804 | 0.055804 | 0.0 | 6.02 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 2.96 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.09 Other | | 0.07485 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518629 -389.30451 -389.30451 -302.09136 -177.66948 -130.97413 -597.63049 -389.30451 0 1518700 -389.31048 -389.31048 9.9527934 16.633722 2.45798 10.766678 -389.31048 0 1518800 -389.3107 -389.3107 -0.01881019 -0.076523657 -0.8452608 0.86535388 -389.3107 0 1518900 -389.3107 -389.3107 0.00089825077 0.26735609 -0.13931459 -0.12534674 -389.3107 0 1519000 -389.3107 -389.3107 -0.00010817837 0.002755853 -0.0028322877 -0.00024810039 -389.3107 0 1519100 -389.3107 -389.3107 0.00020306077 -0.00021460871 0.00040224274 0.00042154829 -389.3107 0 1519200 -389.3107 -389.3107 5.1262315e-05 5.6499225e-05 4.3968128e-05 5.3319592e-05 -389.3107 0 1519300 -389.3107 -389.3107 -8.8464602e-07 -9.2395499e-07 -9.0910626e-07 -8.2087681e-07 -389.3107 0 1519400 -389.3107 -389.3107 -5.9146792e-09 -6.2690502e-09 -5.8411209e-09 -5.6338666e-09 -389.3107 0 1519430 -389.3107 -389.3107 -1.5635323e-09 -2.9031618e-09 -5.2449533e-10 -1.2629399e-09 -389.3107 0 Loop time of 0.800432 on 1 procs for 801 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30451249 -389.310698679 -389.310698679 Force two-norm initial, final = 0.791975 4.80328e-12 Force max component initial, final = 0.7209 3.49935e-12 Final line search alpha, max atom move = 1 3.49935e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66858 | 0.66858 | 0.66858 | 0.0 | 83.53 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 5.10 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 2.88 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.11 Other | | 0.06696 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 92 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 : 1519430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519430 -389.38396 -389.38396 -247.12743 -126.5055 -107.84883 -507.02794 -389.38396 0 1519500 -389.38768 -389.38768 8.3696037 6.5226277 4.2247812 14.361402 -389.38768 0 1519600 -389.38786 -389.38786 3.0035061 2.2600166 2.0322404 4.7182614 -389.38786 0 1519700 -389.38786 -389.38786 0.75348359 1.5334763 0.23274003 0.49423444 -389.38786 0 1519800 -389.38786 -389.38786 0.16719845 0.022144596 0.025526415 0.45392433 -389.38786 0 1519900 -389.38786 -389.38786 0.00048867068 -0.00035721985 -0.0011036323 0.0029268642 -389.38786 0 1519989 -389.38786 -389.38786 0.0013077763 0.0039073967 0.00061984039 -0.00060390822 -389.38786 0 Loop time of 0.594756 on 1 procs for 559 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383959949 -389.387864511 -389.387864511 Force two-norm initial, final = 0.66213 4.8512e-06 Force max component initial, final = 0.61125 4.70772e-06 Final line search alpha, max atom move = 1 4.70772e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49022 | 0.49022 | 0.49022 | 0.0 | 82.42 Neigh | 0.037074 | 0.037074 | 0.037074 | 0.0 | 6.23 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 3.00 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.09 Other | | 0.04897 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 86 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 : 1519989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519989 -389.44874 -389.44874 -193.09581 -93.348958 -81.046805 -404.89167 -389.44874 0 1520000 -389.45023 -389.45023 154.52483 118.72647 107.70449 237.14352 -389.45023 0 1520100 -389.45089 -389.45089 -2.5677594 -15.971345 -7.3912879 15.659355 -389.45089 0 1520200 -389.4509 -389.4509 -0.31478381 -0.055780088 -0.92007926 0.031507909 -389.4509 0 1520300 -389.4509 -389.4509 -0.11982061 -0.53972285 -0.084331846 0.26459286 -389.4509 0 1520400 -389.4509 -389.4509 -0.15011295 -0.20901343 -0.05166127 -0.18966415 -389.4509 0 1520500 -389.4509 -389.4509 0.00161143 -0.0026239725 0.0022697304 0.0051885322 -389.4509 0 1520600 -389.4509 -389.4509 0.00071317032 0.00041631113 0.00079295262 0.0009302472 -389.4509 0 1520700 -389.4509 -389.4509 3.1527059e-05 7.6201441e-05 4.0181423e-06 1.4361595e-05 -389.4509 0 1520775 -389.4509 -389.4509 6.7800499e-09 8.2820773e-09 8.1544454e-10 1.1242628e-08 -389.4509 0 Loop time of 0.813883 on 1 procs for 786 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.44874128 -389.450901479 -389.450901479 Force two-norm initial, final = 0.523497 2.26087e-11 Force max component initial, final = 0.487904 1.35499e-11 Final line search alpha, max atom move = 1 1.35499e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68695 | 0.68695 | 0.68695 | 0.0 | 84.40 Neigh | 0.03225 | 0.03225 | 0.03225 | 0.0 | 3.96 Comm | 0.024346 | 0.024346 | 0.024346 | 0.0 | 2.99 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.09 Other | | 0.06939 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1520775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520775 -389.49371 -389.49371 -140.07462 -73.053514 -53.420403 -293.74995 -389.49371 0 1520800 -389.49452 -389.49452 7.4229475 -17.345196 12.927819 26.68622 -389.49452 0 1520900 -389.49468 -389.49468 -0.95135449 -1.2605301 1.5401678 -3.1337011 -389.49468 0 1521000 -389.49468 -389.49468 0.55052003 -0.55655667 1.3802955 0.82782124 -389.49468 0 1521100 -389.49468 -389.49468 0.017358777 -0.047934093 0.048552189 0.051458233 -389.49468 0 1521200 -389.49468 -389.49468 0.0011872718 0.00076441058 0.0016239529 0.0011734519 -389.49468 0 1521300 -389.49468 -389.49468 7.5418439e-08 3.3304813e-07 8.471433e-08 -1.9150714e-07 -389.49468 0 1521382 -389.49468 -389.49468 -8.7079866e-09 -9.2332024e-09 -1.0018484e-08 -6.8722736e-09 -389.49468 0 Loop time of 0.575671 on 1 procs for 607 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.493714154 -389.494680286 -389.494680286 Force two-norm initial, final = 0.378133 2.20203e-11 Force max component initial, final = 0.353862 1.20655e-11 Final line search alpha, max atom move = 1 1.20655e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48912 | 0.48912 | 0.48912 | 0.0 | 84.97 Neigh | 0.023052 | 0.023052 | 0.023052 | 0.0 | 4.00 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.10 Other | | 0.04653 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1521382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521382 -389.51641 -389.51641 -87.16499 -55.122138 -27.452104 -178.92073 -389.51641 0 1521400 -389.5166 -389.5166 -37.28336 -31.065112 -38.45221 -42.332757 -389.5166 0 1521500 -389.51669 -389.51669 1.4330112 2.9592513 -0.23148265 1.5712649 -389.51669 0 1521600 -389.51669 -389.51669 1.0097758 1.2039504 0.34214038 1.4832365 -389.51669 0 1521700 -389.51669 -389.51669 0.37945262 0.38342631 0.2336599 0.52127163 -389.51669 0 1521800 -389.51669 -389.51669 -0.012695898 0.11557541 0.07550737 -0.22917047 -389.51669 0 1521894 -389.51669 -389.51669 0.00012567285 -0.0046484314 0.0027026831 0.0023227668 -389.51669 0 Loop time of 0.529466 on 1 procs for 512 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516412117 -389.516692884 -389.516692884 Force two-norm initial, final = 0.230912 7.10253e-06 Force max component initial, final = 0.215488 5.59759e-06 Final line search alpha, max atom move = 1 5.59759e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44335 | 0.44335 | 0.44335 | 0.0 | 83.73 Neigh | 0.024998 | 0.024998 | 0.024998 | 0.0 | 4.72 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 2.90 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.09 Other | | 0.04515 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1521894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521894 -389.51697 -389.51697 -32.26629 -29.518712 -4.5417246 -62.738434 -389.51697 0 1521900 -389.51698 -389.51698 5.2709146 6.2790445 4.4888666 5.0448328 -389.51698 0 1522000 -389.51699 -389.51699 -0.056515406 -0.71525302 0.40766735 0.13803945 -389.51699 0 1522100 -389.51699 -389.51699 -0.033668295 0.11346105 -0.00050069124 -0.21396524 -389.51699 0 1522200 -389.51699 -389.51699 0.038043183 0.02464063 0.08815645 0.0013324691 -389.51699 0 1522300 -389.51699 -389.51699 0.0070816312 0.0075672144 0.0076384226 0.0060392566 -389.51699 0 1522400 -389.51699 -389.51699 1.8556975e-06 2.0265442e-06 1.7339766e-06 1.8065716e-06 -389.51699 0 1522500 -389.51699 -389.51699 -4.7488602e-09 -9.6545602e-10 -2.6752463e-09 -1.0605878e-08 -389.51699 0 1522600 -389.51699 -389.51699 -6.8725855e-11 3.2401799e-10 2.8228025e-10 -8.124758e-10 -389.51699 0 1522601 -389.51699 -389.51699 -1.3798218e-09 -4.4193775e-09 -3.5685139e-10 6.3676365e-10 -389.51699 0 Loop time of 0.695525 on 1 procs for 707 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.516970848 -389.516991424 -389.516991424 Force two-norm initial, final = 0.084075 5.67205e-12 Force max component initial, final = 0.075551 5.32172e-12 Final line search alpha, max atom move = 1 5.32172e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6103 | 0.6103 | 0.6103 | 0.0 | 87.75 Neigh | 0.0045447 | 0.0045447 | 0.0045447 | 0.0 | 0.65 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.72 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.10 Other | | 0.06093 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1522601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522601 -389.49772 -389.49772 22.617138 4.7448092 13.684543 49.422063 -389.49772 0 1522700 -389.49782 -389.49782 -0.89104351 -1.3489896 -0.66976618 -0.65437471 -389.49782 0 1522800 -389.49782 -389.49782 -0.27253205 -0.37008138 -0.1650649 -0.28244987 -389.49782 0 1522900 -389.49782 -389.49782 -0.30115309 -0.057454233 -0.80700208 -0.039002943 -389.49782 0 1523000 -389.49782 -389.49782 0.0025052169 0.01107495 -0.0055856513 0.0020263522 -389.49782 0 1523100 -389.49782 -389.49782 0.00036621727 0.00086071842 -1.133111e-05 0.00024926451 -389.49782 0 1523200 -389.49782 -389.49782 -9.7217837e-07 -1.0743077e-05 4.4297784e-06 3.3967635e-06 -389.49782 0 1523300 -389.49782 -389.49782 -8.7905867e-09 -1.1394489e-08 -1.0004977e-08 -4.9722944e-09 -389.49782 0 Loop time of 0.70446 on 1 procs for 699 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49771776 -389.497819996 -389.497819996 Force two-norm initial, final = 0.071188 2.39375e-11 Force max component initial, final = 0.0595125 1.37217e-11 Final line search alpha, max atom move = 1 1.37217e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61534 | 0.61534 | 0.61534 | 0.0 | 87.35 Neigh | 0.0085576 | 0.0085576 | 0.0085576 | 0.0 | 1.21 Comm | 0.019557 | 0.019557 | 0.019557 | 0.0 | 2.78 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.10 Other | | 0.06015 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1523300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523300 -389.46275 -389.46275 72.676909 41.283349 25.921871 150.82551 -389.46275 0 1523400 -389.46317 -389.46317 0.40885186 0.70485747 0.5348081 -0.013109988 -389.46317 0 1523500 -389.46317 -389.46317 0.59983786 1.0088858 0.90925567 -0.11862794 -389.46317 0 1523600 -389.46317 -389.46317 0.70132638 0.85464169 0.44812677 0.80121068 -389.46317 0 1523700 -389.46317 -389.46317 -0.030619147 -0.027828537 -0.045633536 -0.018395367 -389.46317 0 1523800 -389.46317 -389.46317 -0.0032832413 -0.0021929759 -0.0033421803 -0.0043145676 -389.46317 0 1523900 -389.46317 -389.46317 -1.3835087e-05 -4.44504e-07 -7.8532336e-05 3.747158e-05 -389.46317 0 1524000 -389.46317 -389.46317 -1.0534248e-05 -1.0723233e-05 -9.764978e-06 -1.1114533e-05 -389.46317 0 1524078 -389.46317 -389.46317 -1.9466804e-08 -1.6261464e-08 -2.0077961e-08 -2.2060986e-08 -389.46317 0 Loop time of 0.770639 on 1 procs for 778 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462747932 -389.463170993 -389.463170993 Force two-norm initial, final = 0.200594 5.55031e-11 Force max component initial, final = 0.181626 2.65645e-11 Final line search alpha, max atom move = 1 2.65645e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66415 | 0.66415 | 0.66415 | 0.0 | 86.18 Neigh | 0.017334 | 0.017334 | 0.017334 | 0.0 | 2.25 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 2.79 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.10 Other | | 0.06675 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1524078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524078 -389.41734 -389.41734 114.78436 75.799704 32.477467 236.07591 -389.41734 0 1524100 -389.41807 -389.41807 -18.072507 -16.869685 -18.089192 -19.258644 -389.41807 0 1524200 -389.4182 -389.4182 6.8767715 9.0552373 6.1092201 5.4658572 -389.4182 0 1524300 -389.4182 -389.4182 -0.4319284 -0.34692635 -0.54646803 -0.40239082 -389.4182 0 1524400 -389.4182 -389.4182 -0.08799706 -0.099194406 -0.069629479 -0.095167294 -389.4182 0 1524500 -389.4182 -389.4182 -0.0055008606 -0.0062295493 -0.0037947155 -0.0064783171 -389.4182 0 1524600 -389.4182 -389.4182 -0.00060910428 -0.00054849994 -0.00067912701 -0.00059968587 -389.4182 0 1524700 -389.4182 -389.4182 -1.6478751e-07 -4.453998e-07 1.3273847e-08 -6.2236589e-08 -389.4182 0 1524800 -389.4182 -389.4182 1.36242e-10 -1.518126e-08 8.6853865e-09 6.9045994e-09 -389.4182 0 1524860 -389.4182 -389.4182 -8.7816649e-11 6.0421815e-09 -1.7405333e-08 1.1099701e-08 -389.4182 0 Loop time of 0.774599 on 1 procs for 782 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417338782 -389.418201976 -389.418201976 Force two-norm initial, final = 0.312032 2.81129e-11 Force max component initial, final = 0.284319 2.09681e-11 Final line search alpha, max atom move = 1 2.09681e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66145 | 0.66145 | 0.66145 | 0.0 | 85.39 Neigh | 0.025149 | 0.025149 | 0.025149 | 0.0 | 3.25 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 2.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.09 Other | | 0.06542 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1524860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524860 -389.4638 -389.4638 -131.64887 -51.84582 -75.05139 -268.04939 -389.4638 0 1524900 -389.46474 -389.46474 1.2013331 1.6510716 2.9639849 -1.0110572 -389.46474 0 1525000 -389.46478 -389.46478 -3.5592087 -4.4060628 -2.5134028 -3.7581605 -389.46478 0 1525100 -389.46479 -389.46479 -3.6397813 -3.4155791 -2.7022585 -4.8015064 -389.46479 0 1525200 -389.4648 -389.4648 -1.6313931 -1.8910959 -1.4059485 -1.5971348 -389.4648 0 1525300 -389.4648 -389.4648 -0.24713544 0.14714211 -0.29772141 -0.59082703 -389.4648 0 1525363 -389.4648 -389.4648 0.024037281 0.012820466 0.030399385 0.028891991 -389.4648 0 Loop time of 0.521946 on 1 procs for 503 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463804352 -389.464800765 -389.464800765 Force two-norm initial, final = 0.351377 6.93259e-05 Force max component initial, final = 0.322886 3.66088e-05 Final line search alpha, max atom move = 1 3.66088e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43259 | 0.43259 | 0.43259 | 0.0 | 82.88 Neigh | 0.031544 | 0.031544 | 0.031544 | 0.0 | 6.04 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 2.93 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.10 Other | | 0.0419 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1525363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525363 -389.41673 -389.41673 139.95156 93.026698 39.61911 287.20888 -389.41673 0 1525400 -389.41771 -389.41771 -1.5153451 -0.7888004 0.12213154 -3.8793663 -389.41771 0 1525500 -389.41778 -389.41778 -1.3020338 -1.9748232 -0.88446131 -1.0468168 -389.41778 0 1525600 -389.41778 -389.41778 -1.5617243 -1.828188 -1.6037646 -1.2532204 -389.41778 0 1525700 -389.41778 -389.41778 -1.0876406 -0.9110737 -0.73133544 -1.6205126 -389.41778 0 1525800 -389.41779 -389.41779 -0.22068146 -0.16047045 -0.74311797 0.24154404 -389.41779 0 1525900 -389.41779 -389.41779 -0.18860597 0.1705965 -0.53080711 -0.20560731 -389.41779 0 1526000 -389.41779 -389.41779 -0.15085634 0.02020145 0.041175096 -0.51394555 -389.41779 0 1526100 -389.41779 -389.41779 0.015938533 -0.37414374 0.64626305 -0.22430371 -389.41779 0 1526200 -389.41779 -389.41779 0.00016876447 0.00070366484 -8.5711007e-05 -0.00011166043 -389.41779 0 1526300 -389.41779 -389.41779 3.4074151e-08 -3.7978343e-07 2.1679196e-07 2.6521393e-07 -389.41779 0 1526321 -389.41779 -389.41779 -2.977383e-07 -4.6993524e-07 -1.7531634e-07 -2.4796331e-07 -389.41779 0 Loop time of 0.986034 on 1 procs for 958 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416730115 -389.417785937 -389.417785937 Force two-norm initial, final = 0.376244 6.97488e-10 Force max component initial, final = 0.345893 5.66067e-10 Final line search alpha, max atom move = 1 5.66067e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83629 | 0.83629 | 0.83629 | 0.0 | 84.81 Neigh | 0.037283 | 0.037283 | 0.037283 | 0.0 | 3.78 Comm | 0.028226 | 0.028226 | 0.028226 | 0.0 | 2.86 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.10 Other | | 0.08303 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 82 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 : 1526321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526321 -389.36877 -389.36877 162.41216 113.98212 38.861817 334.39254 -389.36877 0 1526400 -389.37011 -389.37011 -0.54659388 -4.1971583 3.8242528 -1.2668761 -389.37011 0 1526500 -389.37013 -389.37013 -0.027027663 -0.12705599 0.17061726 -0.12464426 -389.37013 0 1526600 -389.37013 -389.37013 0.021529418 0.066937183 -0.013188907 0.010839978 -389.37013 0 1526700 -389.37013 -389.37013 -0.25343551 -0.24291215 -0.24813244 -0.26926194 -389.37013 0 1526800 -389.37013 -389.37013 0.00099137297 0.00095555303 0.0011033849 0.00091518103 -389.37013 0 1526900 -389.37013 -389.37013 3.841314e-05 3.5871971e-05 4.3487313e-05 3.5880137e-05 -389.37013 0 1527000 -389.37013 -389.37013 -5.0084926e-08 1.3234834e-06 -2.089359e-06 6.1562086e-07 -389.37013 0 1527100 -389.37013 -389.37013 1.1238464e-10 8.445519e-10 -5.4686685e-09 4.9612706e-09 -389.37013 0 1527187 -389.37013 -389.37013 1.8282335e-09 1.2132228e-09 -3.9893987e-10 4.6704175e-09 -389.37013 0 Loop time of 0.867177 on 1 procs for 866 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368773791 -389.370134074 -389.370134074 Force two-norm initial, final = 0.437396 7.92315e-12 Force max component initial, final = 0.402808 5.62523e-12 Final line search alpha, max atom move = 1 5.62523e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74159 | 0.74159 | 0.74159 | 0.0 | 85.52 Neigh | 0.025286 | 0.025286 | 0.025286 | 0.0 | 2.92 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 2.82 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.10 Other | | 0.07486 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1527187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527187 -389.32511 -389.32511 173.16047 124.91813 36.429361 358.13393 -389.32511 0 1527200 -389.32609 -389.32609 -2.5313523 12.772794 -2.4429481 -17.923903 -389.32609 0 1527300 -389.32659 -389.32659 5.2938172 4.5939494 4.6357443 6.6517578 -389.32659 0 1527400 -389.32659 -389.32659 0.58002433 0.63691028 0.59484442 0.50831828 -389.32659 0 1527500 -389.32659 -389.32659 -0.031581299 0.020149835 -0.04221683 -0.072676902 -389.32659 0 1527600 -389.32659 -389.32659 0.0010151567 0.015922829 -0.014987438 0.0021100785 -389.32659 0 1527700 -389.32659 -389.32659 4.7303523e-06 -4.0280148e-06 -1.7121145e-05 3.5340217e-05 -389.32659 0 1527800 -389.32659 -389.32659 1.2430515e-05 -2.3281293e-06 5.5174996e-05 -1.5555322e-05 -389.32659 0 1527900 -389.32659 -389.32659 2.1088842e-06 2.0795087e-06 2.1303626e-06 2.1167813e-06 -389.32659 0 1528000 -389.32659 -389.32659 5.1524213e-08 5.9817875e-08 1.6708114e-08 7.8046652e-08 -389.32659 0 1528095 -389.32659 -389.32659 4.3009973e-09 6.2790622e-09 8.9532547e-10 5.7286042e-09 -389.32659 0 Loop time of 0.91472 on 1 procs for 908 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 = -389.325106606 -389.326590335 -389.326590335 Force two-norm initial, final = 0.467292 1.22411e-11 Force max component initial, final = 0.431523 7.56746e-12 Final line search alpha, max atom move = 1 7.56746e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7834 | 0.7834 | 0.7834 | 0.0 | 85.64 Neigh | 0.027862 | 0.027862 | 0.027862 | 0.0 | 3.05 Comm | 0.026072 | 0.026072 | 0.026072 | 0.0 | 2.85 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.07635 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1528095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528095 -389.2893 -389.2893 170.40427 122.24595 33.164691 355.80219 -389.2893 0 1528100 -389.28978 -389.28978 259.37469 149.1577 72.02368 556.9427 -389.28978 0 1528200 -389.29066 -389.29066 -6.0586087 -12.396845 1.7091815 -7.4881621 -389.29066 0 1528300 -389.29067 -389.29067 0.33122302 -0.16780558 0.73718946 0.4242852 -389.29067 0 1528400 -389.29067 -389.29067 0.74044678 0.83949411 0.44522369 0.93662254 -389.29067 0 1528500 -389.29067 -389.29067 -0.6691026 -0.70613685 -0.529861 -0.77130994 -389.29067 0 1528600 -389.29067 -389.29067 0.0081841178 -0.077651739 0.16253661 -0.060332522 -389.29067 0 1528700 -389.29067 -389.29067 0.00070181344 0.0055463824 0.0016944844 -0.0051354264 -389.29067 0 1528800 -389.29067 -389.29067 6.3804632e-05 0.0023495191 -0.0035727281 0.001414623 -389.29067 0 1528823 -389.29067 -389.29067 -0.0034379507 -0.00086540753 -0.0030097337 -0.0064387107 -389.29067 0 Loop time of 0.731597 on 1 procs for 728 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289302233 -389.290668612 -389.290668612 Force two-norm initial, final = 0.46166 8.88127e-06 Force max component initial, final = 0.428843 7.75941e-06 Final line search alpha, max atom move = 1 7.75941e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62591 | 0.62591 | 0.62591 | 0.0 | 85.55 Neigh | 0.021673 | 0.021673 | 0.021673 | 0.0 | 2.96 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 2.83 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.09 Other | | 0.06245 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1528823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528823 -389.26335 -389.26335 152.89732 102.7728 29.415188 326.50396 -389.26335 0 1528900 -389.26435 -389.26435 4.1831531 7.3891377 3.5162783 1.6440432 -389.26435 0 1529000 -389.26439 -389.26439 -1.0130037 -1.209351 -0.8891342 -0.94052601 -389.26439 0 1529100 -389.26439 -389.26439 -0.26073186 -0.33474433 -0.069481683 -0.37796958 -389.26439 0 1529200 -389.26439 -389.26439 0.28102499 0.31447141 0.25323884 0.27536474 -389.26439 0 1529300 -389.26439 -389.26439 -0.063583795 0.077932446 -0.086032275 -0.18265155 -389.26439 0 1529400 -389.26439 -389.26439 -0.0071529581 -0.0096265914 -0.011450492 -0.00038179039 -389.26439 0 1529500 -389.26439 -389.26439 0.00098267171 -0.0039519437 0.00016190615 0.0067380527 -389.26439 0 1529600 -389.26439 -389.26439 0.00040041135 0.00046785704 0.0001738587 0.00055951831 -389.26439 0 1529700 -389.26439 -389.26439 8.5296727e-08 2.5879587e-07 -5.7379111e-08 5.4473424e-08 -389.26439 0 1529708 -389.26439 -389.26439 -2.07128e-08 -1.5722909e-08 -2.152639e-08 -2.4889101e-08 -389.26439 0 Loop time of 0.901688 on 1 procs for 885 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263354008 -389.26438562 -389.26438562 Force two-norm initial, final = 0.418602 5.98993e-11 Force max component initial, final = 0.393651 3.00037e-11 Final line search alpha, max atom move = 1 3.00037e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77241 | 0.77241 | 0.77241 | 0.0 | 85.66 Neigh | 0.025144 | 0.025144 | 0.025144 | 0.0 | 2.79 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 2.92 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.09 Other | | 0.07682 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1529708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529708 -389.24779 -389.24779 123.67662 68.468249 26.325652 276.23597 -389.24779 0 1529800 -389.24841 -389.24841 0.63938453 2.8299852 -1.016913 0.10508133 -389.24841 0 1529900 -389.24841 -389.24841 0.0059447733 -0.0099475198 0.1312671 -0.10348526 -389.24841 0 1530000 -389.24841 -389.24841 0.010836603 0.011506797 0.0092323983 0.011770614 -389.24841 0 1530100 -389.24841 -389.24841 8.5989185e-07 3.1548289e-06 7.0505625e-06 -7.6257158e-06 -389.24841 0 1530200 -389.24841 -389.24841 -3.0813674e-07 -3.2499422e-07 -3.2900683e-07 -2.7040916e-07 -389.24841 0 1530241 -389.24841 -389.24841 3.1621417e-08 2.6248135e-08 4.1190501e-08 2.7425615e-08 -389.24841 0 Loop time of 0.546551 on 1 procs for 533 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 = -389.247793908 -389.248411817 -389.248411817 Force two-norm initial, final = 0.347062 6.85813e-11 Force max component initial, final = 0.333139 4.96942e-11 Final line search alpha, max atom move = 1 4.96942e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45511 | 0.45511 | 0.45511 | 0.0 | 83.27 Neigh | 0.030667 | 0.030667 | 0.030667 | 0.0 | 5.61 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 2.95 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.09 Other | | 0.04403 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1530241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530241 -389.2423 -389.2423 88.413557 26.423407 25.71123 213.10603 -389.2423 0 1530300 -389.24256 -389.24256 9.3854065 17.367429 0.12401937 10.664771 -389.24256 0 1530400 -389.24258 -389.24258 0.095492002 -0.65257418 -0.10169533 1.0407455 -389.24258 0 1530500 -389.24258 -389.24258 1.9739775 2.9332505 1.8689498 1.1197322 -389.24258 0 1530600 -389.24258 -389.24258 0.030753672 -1.3191721 1.5349625 -0.12352931 -389.24258 0 1530700 -389.24258 -389.24258 -0.011274011 0.007923701 -0.099751829 0.058006096 -389.24258 0 1530800 -389.24258 -389.24258 -0.0011972473 -0.0013326307 -0.0010843559 -0.0011747553 -389.24258 0 1530900 -389.24258 -389.24258 -5.0743496e-06 -6.4669113e-06 1.0488613e-05 -1.924475e-05 -389.24258 0 1531000 -389.24258 -389.24258 3.9831888e-08 3.702394e-07 8.0834977e-07 -1.0590935e-06 -389.24258 0 1531100 -389.24258 -389.24258 6.6835985e-09 1.151323e-08 3.8681424e-09 4.6694235e-09 -389.24258 0 1531153 -389.24258 -389.24258 -1.898589e-09 -3.9598189e-09 -1.1143198e-09 -6.2162845e-10 -389.24258 0 Loop time of 0.899043 on 1 procs for 912 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242301749 -389.242584609 -389.242584609 Force two-norm initial, final = 0.261985 7.1176e-12 Force max component initial, final = 0.257062 4.77743e-12 Final line search alpha, max atom move = 1 4.77743e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78164 | 0.78164 | 0.78164 | 0.0 | 86.94 Neigh | 0.017752 | 0.017752 | 0.017752 | 0.0 | 1.97 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 2.76 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.09 Other | | 0.07386 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1531153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531153 -389.24621 -389.24621 50.658263 -18.000951 26.748395 143.22735 -389.24621 0 1531200 -389.24632 -389.24632 -0.43022531 -1.4530787 0.95986917 -0.79746643 -389.24632 0 1531300 -389.24633 -389.24633 0.24684564 0.13687433 0.34145024 0.26221236 -389.24633 0 1531400 -389.24633 -389.24633 0.070670387 0.11751591 -0.035501433 0.12999669 -389.24633 0 1531500 -389.24633 -389.24633 0.097087422 0.06660885 0.1032578 0.12139561 -389.24633 0 1531600 -389.24633 -389.24633 0.00012567126 0.0004040369 8.8898734e-05 -0.00011592185 -389.24633 0 1531700 -389.24633 -389.24633 -1.1929754e-07 9.2847644e-06 3.9306682e-06 -1.3573325e-05 -389.24633 0 1531775 -389.24633 -389.24633 -1.3269301e-08 -3.9812319e-08 -2.6085586e-08 2.6090003e-08 -389.24633 0 Loop time of 0.645111 on 1 procs for 622 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24620799 -389.246326988 -389.246326988 Force two-norm initial, final = 0.179059 6.91291e-11 Force max component initial, final = 0.172797 4.80391e-11 Final line search alpha, max atom move = 1 4.80391e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55651 | 0.55651 | 0.55651 | 0.0 | 86.27 Neigh | 0.016207 | 0.016207 | 0.016207 | 0.0 | 2.51 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 2.73 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.09 Other | | 0.05408 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1531775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531775 -389.25865 -389.25865 14.666077 -58.097216 29.082586 73.012861 -389.25865 0 1531800 -389.25878 -389.25878 -2.1196237 -2.2254406 -2.0427359 -2.0906945 -389.25878 0 1531900 -389.25878 -389.25878 -1.1007336 -1.4357144 -0.5684037 -1.2980826 -389.25878 0 1532000 -389.25878 -389.25878 -1.1820247 -1.352601 -0.7490633 -1.4444099 -389.25878 0 1532100 -389.25878 -389.25878 -0.5261205 -0.86523358 -0.30983145 -0.40329646 -389.25878 0 1532200 -389.25878 -389.25878 -5.2924275e-06 0.006903908 0.0039762165 -0.010896002 -389.25878 0 1532241 -389.25878 -389.25878 -0.0021159371 0.017444455 -0.023277153 -0.00051511275 -389.25878 0 Loop time of 0.494062 on 1 procs for 466 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258646958 -389.258782808 -389.258782808 Force two-norm initial, final = 0.125181 3.53534e-05 Force max component initial, final = 0.0880935 2.8084e-05 Final line search alpha, max atom move = 1 2.8084e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43193 | 0.43193 | 0.43193 | 0.0 | 87.42 Neigh | 0.0052383 | 0.0052383 | 0.0052383 | 0.0 | 1.06 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.10 Other | | 0.04294 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 9 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 : 1532241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532241 -389.27844 -389.27844 -16.651623 -89.410752 31.608509 7.8473743 -389.27844 0 1532300 -389.27871 -389.27871 0.34024733 -0.1924541 1.4054614 -0.19226529 -389.27871 0 1532400 -389.27871 -389.27871 0.12360537 0.26721634 0.032404358 0.071195418 -389.27871 0 1532500 -389.27871 -389.27871 0.34896381 0.76429962 0.26151247 0.021079322 -389.27871 0 1532600 -389.27871 -389.27871 0.00020321842 -0.042548972 0.20280265 -0.15964402 -389.27871 0 1532691 -389.27871 -389.27871 -0.0060141939 -0.016813331 0.013947911 -0.015177162 -389.27871 0 Loop time of 0.469926 on 1 procs for 450 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 = -389.278442137 -389.278709468 -389.278709468 Force two-norm initial, final = 0.128165 3.23528e-05 Force max component initial, final = 0.107879 2.02883e-05 Final line search alpha, max atom move = 1 2.02883e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40384 | 0.40384 | 0.40384 | 0.0 | 85.94 Neigh | 0.01127 | 0.01127 | 0.01127 | 0.0 | 2.40 Comm | 0.013533 | 0.013533 | 0.013533 | 0.0 | 2.88 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.04068 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1532691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532691 -389.30386 -389.30386 -41.677254 -109.99096 33.232028 -48.272832 -389.30386 0 1532700 -389.30421 -389.30421 -66.954748 -94.880829 -36.905838 -69.077576 -389.30421 0 1532800 -389.30428 -389.30428 -0.12043494 -0.11898145 -0.29298456 0.050661187 -389.30428 0 1532900 -389.30428 -389.30428 0.000563543 0.00041620078 0.0026046718 -0.0013302436 -389.30428 0 1533000 -389.30428 -389.30428 0.00041787678 0.00080662741 -0.0051390728 0.0055860757 -389.30428 0 1533002 -389.30428 -389.30428 0.0036816986 0.0036023588 0.0048975876 0.0025451494 -389.30428 0 Loop time of 0.306855 on 1 procs for 311 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303862324 -389.30427873 -389.30427873 Force two-norm initial, final = 0.164536 8.76863e-06 Force max component initial, final = 0.132703 5.90762e-06 Final line search alpha, max atom move = 1 5.90762e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2653 | 0.2653 | 0.2653 | 0.0 | 86.46 Neigh | 0.0073943 | 0.0073943 | 0.0073943 | 0.0 | 2.41 Comm | 0.0083556 | 0.0083556 | 0.0083556 | 0.0 | 2.72 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.03 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.10 Other | | 0.02543 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1533002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533002 -389.3324 -389.3324 -58.713689 -118.35476 33.475584 -91.261892 -389.3324 0 1533100 -389.33289 -389.33289 -0.55359614 0.4416577 -0.74194584 -1.3605003 -389.33289 0 1533200 -389.33289 -389.33289 -0.34228798 -0.66220347 0.72636694 -1.0910274 -389.33289 0 1533300 -389.33289 -389.33289 -0.21039396 -0.25663016 -0.56095142 0.18639971 -389.33289 0 1533400 -389.3329 -389.3329 0.0098895907 0.013327998 0.018044945 -0.0017041709 -389.3329 0 1533500 -389.3329 -389.3329 0.0032457464 0.0044252399 0.0025646873 0.002747312 -389.3329 0 1533600 -389.3329 -389.3329 8.1607718e-07 4.1832978e-06 -6.1091917e-06 4.3741255e-06 -389.3329 0 1533653 -389.3329 -389.3329 -1.8399911e-06 -2.2183244e-05 8.2596161e-06 8.4036547e-06 -389.3329 0 Loop time of 0.646798 on 1 procs for 651 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 = -389.332396575 -389.332895031 -389.332895031 Force two-norm initial, final = 0.197501 3.49502e-08 Force max component initial, final = 0.142781 2.67624e-08 Final line search alpha, max atom move = 1 2.67624e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55852 | 0.55852 | 0.55852 | 0.0 | 86.35 Neigh | 0.015182 | 0.015182 | 0.015182 | 0.0 | 2.35 Comm | 0.017874 | 0.017874 | 0.017874 | 0.0 | 2.76 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.09 Other | | 0.0545 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1533653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533653 -389.36073 -389.36073 -65.193658 -112.51076 32.726532 -115.79674 -389.36073 0 1533700 -389.36118 -389.36118 -1.5577788 -1.9200168 -1.0427717 -1.7105479 -389.36118 0 1533800 -389.36119 -389.36119 1.0229604 -0.71493235 0.51396911 3.2698445 -389.36119 0 1533900 -389.36119 -389.36119 0.79599202 0.13017005 1.8257261 0.43207988 -389.36119 0 1534000 -389.36119 -389.36119 0.36940421 0.29572182 0.04703155 0.76545927 -389.36119 0 1534100 -389.3612 -389.3612 -0.21585534 -0.21643993 -0.25980669 -0.1713194 -389.3612 0 1534200 -389.3612 -389.3612 0.0011334421 -3.2599073e-05 -0.00077736288 0.0042102884 -389.3612 0 1534300 -389.3612 -389.3612 -5.3907279e-05 0.00015903818 0.00023083395 -0.00055159396 -389.3612 0 1534400 -389.3612 -389.3612 -2.6786414e-05 -2.7369497e-05 -2.6919967e-05 -2.6069777e-05 -389.3612 0 1534500 -389.3612 -389.3612 3.3245631e-08 4.7974687e-08 2.7076772e-08 2.4685434e-08 -389.3612 0 1534575 -389.3612 -389.3612 -6.01401e-09 -2.4251381e-09 -7.4184072e-09 -8.1984847e-09 -389.3612 0 Loop time of 0.886508 on 1 procs for 922 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360729473 -389.361195365 -389.361195365 Force two-norm initial, final = 0.209037 1.44102e-11 Force max component initial, final = 0.139678 9.88932e-12 Final line search alpha, max atom move = 1 9.88932e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77976 | 0.77976 | 0.77976 | 0.0 | 87.96 Neigh | 0.0079455 | 0.0079455 | 0.0079455 | 0.0 | 0.90 Comm | 0.023777 | 0.023777 | 0.023777 | 0.0 | 2.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.09 Other | | 0.07399 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1534575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534575 -389.38492 -389.38492 -61.144607 -94.705368 31.873058 -120.60151 -389.38492 0 1534600 -389.38523 -389.38523 -14.117228 11.085182 -29.315035 -24.12183 -389.38523 0 1534700 -389.38526 -389.38526 0.59510272 -0.24560978 5.2878666 -3.2569487 -389.38526 0 1534800 -389.38526 -389.38526 0.073544082 -0.014714902 0.16424816 0.071098985 -389.38526 0 1534900 -389.38526 -389.38526 -0.0043491026 -0.017556042 -0.0024373863 0.0069461204 -389.38526 0 1534905 -389.38526 -389.38526 0.00017079505 -0.00242585 -0.00042069133 0.0033589265 -389.38526 0 Loop time of 0.332775 on 1 procs for 330 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384923132 -389.385255775 -389.385255775 Force two-norm initial, final = 0.19594 5.19242e-06 Force max component initial, final = 0.145456 4.05124e-06 Final line search alpha, max atom move = 1 4.05124e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28289 | 0.28289 | 0.28289 | 0.0 | 85.01 Neigh | 0.012647 | 0.012647 | 0.012647 | 0.0 | 3.80 Comm | 0.0093932 | 0.0093932 | 0.0093932 | 0.0 | 2.82 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.02 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.09 Other | | 0.02746 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1534905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534905 -389.40079 -389.40079 -46.845224 -68.685524 33.786426 -105.63658 -389.40079 0 1535000 -389.40094 -389.40094 -2.619856 1.1386251 -7.8177323 -1.1804609 -389.40094 0 1535100 -389.40095 -389.40095 0.53765982 0.41793404 0.90438169 0.29066372 -389.40095 0 1535200 -389.40095 -389.40095 0.018962627 -0.0077775855 0.054798708 0.0098667587 -389.40095 0 1535300 -389.40095 -389.40095 -0.0034621456 -0.0034406414 -0.0037456521 -0.0032001434 -389.40095 0 1535400 -389.40095 -389.40095 -0.00010348988 -0.00012137563 -8.6593828e-05 -0.00010250018 -389.40095 0 1535408 -389.40095 -389.40095 -1.2069821e-06 -1.0961942e-06 3.5581069e-06 -6.0828591e-06 -389.40095 0 Loop time of 0.521493 on 1 procs for 503 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400787089 -389.400945699 -389.400945699 Force two-norm initial, final = 0.160519 1.34454e-08 Force max component initial, final = 0.127393 7.33591e-09 Final line search alpha, max atom move = 1 7.33591e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44801 | 0.44801 | 0.44801 | 0.0 | 85.91 Neigh | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.52 Comm | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.08 Other | | 0.04477 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1535408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535408 -389.40436 -389.40436 -23.324773 -40.04297 41.074993 -71.006343 -389.40436 0 1535500 -389.4044 -389.4044 0.18216188 -0.62328832 -0.98582228 2.1555962 -389.4044 0 1535600 -389.4044 -389.4044 -0.79424269 -0.7308134 -0.62404093 -1.0278737 -389.4044 0 1535700 -389.4044 -389.4044 -0.89288572 -0.82307656 -0.81901969 -1.0365609 -389.4044 0 1535800 -389.4044 -389.4044 0.0021501409 -0.0027215371 0.0081612652 0.0010106944 -389.4044 0 1535900 -389.4044 -389.4044 -4.4274301e-05 -0.0065403366 -0.0032532724 0.0096607861 -389.4044 0 1536000 -389.4044 -389.4044 -5.5171208e-06 -0.00026742803 -3.399289e-05 0.00028486956 -389.4044 0 1536100 -389.4044 -389.4044 -8.8549138e-06 -0.00020781649 0.00010121782 8.0033926e-05 -389.4044 0 1536200 -389.4044 -389.4044 5.1004019e-07 6.0345615e-07 4.00025e-07 5.2663942e-07 -389.4044 0 1536295 -389.4044 -389.4044 -6.4745604e-10 2.5708827e-09 1.0201394e-09 -5.5333902e-09 -389.4044 0 Loop time of 0.864301 on 1 procs for 887 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404364418 -389.404397891 -389.404397891 Force two-norm initial, final = 0.11039 8.36219e-12 Force max component initial, final = 0.085623 6.67276e-12 Final line search alpha, max atom move = 1 6.67276e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75954 | 0.75954 | 0.75954 | 0.0 | 87.88 Neigh | 0.008482 | 0.008482 | 0.008482 | 0.0 | 0.98 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 2.69 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.10 Other | | 0.07199 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1536295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536295 -389.39251 -389.39251 6.0260888 -16.599586 53.487357 -18.809504 -389.39251 0 1536300 -389.39257 -389.39257 -9.0386598 -23.829172 3.3468679 -6.6336754 -389.39257 0 1536400 -389.39258 -389.39258 0.18017137 -0.033261 0.10571735 0.46805776 -389.39258 0 1536500 -389.39258 -389.39258 0.096376754 0.121444 0.11129363 0.056392635 -389.39258 0 1536600 -389.39258 -389.39258 0.0090489863 0.0073879725 0.0089750099 0.010783977 -389.39258 0 1536700 -389.39258 -389.39258 -0.0030822853 0.0019601954 -0.006062859 -0.0051441924 -389.39258 0 1536800 -389.39258 -389.39258 -9.4990585e-05 -8.2524965e-05 -0.00010707307 -9.537372e-05 -389.39258 0 1536900 -389.39258 -389.39258 4.7758797e-09 1.6610778e-08 6.4272297e-09 -8.7103689e-09 -389.39258 0 1537000 -389.39258 -389.39258 -3.3068118e-08 -2.5379893e-08 -4.7664703e-08 -2.6159759e-08 -389.39258 0 1537010 -389.39258 -389.39258 -3.5077649e-09 -4.5264931e-09 -1.2151163e-09 -4.7816852e-09 -389.39258 0 Loop time of 0.721524 on 1 procs for 715 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392513082 -389.392577422 -389.392577422 Force two-norm initial, final = 0.0771945 9.65919e-12 Force max component initial, final = 0.0644951 5.76602e-12 Final line search alpha, max atom move = 1 5.76602e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63641 | 0.63641 | 0.63641 | 0.0 | 88.20 Neigh | 0.0033507 | 0.0033507 | 0.0033507 | 0.0 | 0.46 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 2.76 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.10 Other | | 0.06102 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 8 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 : 1537010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537010 -389.36352 -389.36352 40.270225 1.0227772 70.107423 49.680474 -389.36352 0 1537100 -389.36388 -389.36388 -0.58274836 0.120329 -0.99415093 -0.87442316 -389.36388 0 1537200 -389.36388 -389.36388 0.19698942 0.31589072 -0.12319874 0.3982763 -389.36388 0 1537300 -389.36388 -389.36388 0.066406529 0.041746703 0.092656797 0.064816086 -389.36388 0 1537400 -389.36388 -389.36388 0.020652018 0.02109418 0.0202162 0.020645675 -389.36388 0 1537500 -389.36388 -389.36388 5.7177246e-07 -1.0061256e-05 6.4502331e-06 5.32634e-06 -389.36388 0 1537572 -389.36388 -389.36388 1.2099479e-07 1.3513091e-07 1.186881e-07 1.0916538e-07 -389.36388 0 Loop time of 0.560464 on 1 procs for 562 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36351989 -389.36388327 -389.36388327 Force two-norm initial, final = 0.122566 2.56661e-10 Force max component initial, final = 0.0845367 1.62968e-10 Final line search alpha, max atom move = 1 1.62968e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49464 | 0.49464 | 0.49464 | 0.0 | 88.25 Neigh | 0.0020649 | 0.0020649 | 0.0020649 | 0.0 | 0.37 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 2.77 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.10 Other | | 0.04761 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1537572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537572 -389.31765 -389.31765 82.668934 22.694779 89.476289 135.83574 -389.31765 0 1537600 -389.31866 -389.31866 -9.4455464 -15.216318 -6.8562944 -6.2640272 -389.31866 0 1537700 -389.31871 -389.31871 -0.049072222 -0.14833972 0.067627553 -0.066504503 -389.31871 0 1537800 -389.31871 -389.31871 -0.13563409 -0.050217227 -0.17773378 -0.17895127 -389.31871 0 1537900 -389.31871 -389.31871 -0.092399761 -0.16640403 -0.075580382 -0.035214868 -389.31871 0 1538000 -389.31871 -389.31871 -0.001810103 0.012772327 0.0025114286 -0.020714065 -389.31871 0 1538100 -389.31871 -389.31871 -0.00014255977 -0.00016984367 -0.00014769714 -0.00011013851 -389.31871 0 1538200 -389.31871 -389.31871 -2.3680113e-06 1.7751585e-06 -1.2461658e-05 3.5824661e-06 -389.31871 0 1538300 -389.31871 -389.31871 1.3926658e-07 2.6479907e-07 1.5453259e-07 -1.5319288e-09 -389.31871 0 1538318 -389.31871 -389.31871 9.2939584e-10 9.5555208e-08 -2.2590509e-07 1.3313807e-07 -389.31871 0 Loop time of 0.739491 on 1 procs for 746 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317646737 -389.31870683 -389.31870683 Force two-norm initial, final = 0.223678 3.45947e-10 Force max component initial, final = 0.163807 2.72437e-10 Final line search alpha, max atom move = 1 2.72437e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64416 | 0.64416 | 0.64416 | 0.0 | 87.11 Neigh | 0.013667 | 0.013667 | 0.013667 | 0.0 | 1.85 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 2.68 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.10 Other | | 0.06087 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1538318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538318 -389.25756 -389.25756 135.14348 59.888677 109.45483 236.08693 -389.25756 0 1538400 -389.25983 -389.25983 2.4686981 -1.2048621 3.5234434 5.087513 -389.25983 0 1538500 -389.25985 -389.25985 0.62731036 0.37208068 0.29052689 1.2193235 -389.25985 0 1538600 -389.25985 -389.25985 -3.4531487 -4.1870535 -0.12298433 -6.0494084 -389.25985 0 1538700 -389.25985 -389.25985 -0.016767666 -0.027889568 0.012932143 -0.035345574 -389.25985 0 1538800 -389.25985 -389.25985 -0.00078622099 -0.0012603241 -0.00096309881 -0.00013524003 -389.25985 0 1538900 -389.25985 -389.25985 -0.0016077706 -0.0027293883 0.0036428758 -0.0057367992 -389.25985 0 1539000 -389.25985 -389.25985 -0.00019163456 -0.0006974619 -2.0769026e-05 0.00014332724 -389.25985 0 1539100 -389.25985 -389.25985 1.1123024e-06 -5.8288705e-07 -1.9596427e-08 3.9393908e-06 -389.25985 0 1539200 -389.25985 -389.25985 2.3847471e-09 1.2420125e-08 3.1639534e-09 -8.4298374e-09 -389.25985 0 1539300 -389.25985 -389.25985 2.5627693e-09 2.5400926e-09 4.8632952e-09 2.8491998e-10 -389.25985 0 1539334 -389.25985 -389.25985 -2.504118e-09 -5.5379572e-09 6.3607897e-09 -8.3351865e-09 -389.25985 0 Loop time of 1.05476 on 1 procs for 1016 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257563748 -389.259848348 -389.259848348 Force two-norm initial, final = 0.35239 1.48653e-11 Force max component initial, final = 0.28475 1.00532e-11 Final line search alpha, max atom move = 1 1.00532e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90478 | 0.90478 | 0.90478 | 0.0 | 85.78 Neigh | 0.031231 | 0.031231 | 0.031231 | 0.0 | 2.96 Comm | 0.02943 | 0.02943 | 0.02943 | 0.0 | 2.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.10 Other | | 0.0881 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1539334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539334 -389.18873 -389.18873 193.47265 111.07538 127.17519 342.16737 -389.18873 0 1539400 -389.19268 -389.19268 3.2905888 -18.622894 22.290548 6.2041127 -389.19268 0 1539500 -389.19281 -389.19281 -0.026536508 -0.78502631 0.33812898 0.36728781 -389.19281 0 1539600 -389.19281 -389.19281 -0.31491684 -0.16337716 -1.1295859 0.34821257 -389.19281 0 1539700 -389.19281 -389.19281 -0.14403271 0.057696823 0.17813495 -0.6679299 -389.19281 0 1539800 -389.19281 -389.19281 0.011537855 -0.098479572 0.013900058 0.11919308 -389.19281 0 1539900 -389.19281 -389.19281 0.022271109 0.029853134 0.016082981 0.020877212 -389.19281 0 1540000 -389.19281 -389.19281 0.004299702 0.0035320303 0.0050185516 0.004348524 -389.19281 0 1540100 -389.19281 -389.19281 3.7917331e-08 6.6774719e-08 2.5798925e-09 4.4397382e-08 -389.19281 0 1540134 -389.19281 -389.19281 -5.4247718e-07 -5.7104327e-07 -5.4980596e-07 -5.0658229e-07 -389.19281 0 Loop time of 0.823413 on 1 procs for 800 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188726503 -389.192809279 -389.192809279 Force two-norm initial, final = 0.493966 1.1403e-09 Force max component initial, final = 0.412817 6.8935e-10 Final line search alpha, max atom move = 1 6.8935e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69232 | 0.69232 | 0.69232 | 0.0 | 84.08 Neigh | 0.040625 | 0.040625 | 0.040625 | 0.0 | 4.93 Comm | 0.023314 | 0.023314 | 0.023314 | 0.0 | 2.83 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.09 Other | | 0.06619 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 88 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 : 1540134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540134 -389.11911 -389.11911 251.55724 171.82677 139.36348 443.48146 -389.11911 0 1540200 -389.12527 -389.12527 -0.67035577 7.9405702 3.063613 -13.01525 -389.12527 0 1540300 -389.12541 -389.12541 -2.788234 -0.595339 -4.7998947 -2.9694683 -389.12541 0 1540400 -389.12541 -389.12541 -2.662968 -1.7531094 -5.3867998 -0.84899487 -389.12541 0 1540500 -389.12542 -389.12542 2.7764413 2.3168003 3.2667424 2.7457811 -389.12542 0 1540600 -389.12542 -389.12542 0.12699109 0.071865944 0.26056644 0.048540881 -389.12542 0 1540700 -389.12542 -389.12542 0.058559033 0.090655662 0.044710672 0.040310766 -389.12542 0 1540800 -389.12542 -389.12542 0.0059440485 -0.0030047416 0.011325965 0.009510922 -389.12542 0 1540900 -389.12542 -389.12542 -0.00013263923 -0.00032589396 -0.0011755949 0.0011035712 -389.12542 0 1541000 -389.12542 -389.12542 1.7210825e-07 -3.4945577e-07 -4.318715e-06 5.1844955e-06 -389.12542 0 1541100 -389.12542 -389.12542 1.3114164e-08 -4.6238537e-10 1.243941e-08 2.7365467e-08 -389.12542 0 1541121 -389.12542 -389.12542 4.0989694e-09 5.7105302e-09 4.0141113e-09 2.5722668e-09 -389.12542 0 Loop time of 1.05754 on 1 procs for 987 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119111089 -389.12542208 -389.12542208 Force two-norm initial, final = 0.633328 1.21587e-11 Force max component initial, final = 0.535285 6.89758e-12 Final line search alpha, max atom move = 1 6.89758e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90548 | 0.90548 | 0.90548 | 0.0 | 85.62 Neigh | 0.033812 | 0.033812 | 0.033812 | 0.0 | 3.20 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.76 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.09 Other | | 0.08783 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 71 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 : 1541121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541121 -389.05802 -389.05802 301.83845 235.67132 142.85936 526.98465 -389.05802 0 1541200 -389.06634 -389.06634 6.6895229 6.1106694 4.7896826 9.1682166 -389.06634 0 1541300 -389.06651 -389.06651 -0.012274892 0.1679885 -0.11361646 -0.091196714 -389.06651 0 1541400 -389.06651 -389.06651 0.024900408 0.11699609 -0.048822582 0.0065277154 -389.06651 0 1541500 -389.06651 -389.06651 0.00050371849 0.00028618498 0.00074736207 0.00047760842 -389.06651 0 1541592 -389.06651 -389.06651 3.957581e-07 2.918888e-07 3.4746354e-07 5.4792195e-07 -389.06651 0 Loop time of 0.526979 on 1 procs for 471 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058023459 -389.066514849 -389.066514849 Force two-norm initial, final = 0.752641 2.39215e-09 Force max component initial, final = 0.636459 6.61737e-10 Final line search alpha, max atom move = 1 6.61737e-10 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42807 | 0.42807 | 0.42807 | 0.0 | 81.23 Neigh | 0.040042 | 0.040042 | 0.040042 | 0.0 | 7.60 Comm | 0.016038 | 0.016038 | 0.016038 | 0.0 | 3.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.09 Other | | 0.04226 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 85 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 : 1541592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541592 -389.01374 -389.01374 335.13606 292.16368 135.58794 577.65655 -389.01374 0 1541600 -389.01936 -389.01936 483.73544 380.04918 624.92666 446.23048 -389.01936 0 1541700 -389.02346 -389.02346 1.2216945 0.74463854 0.82405513 2.0963899 -389.02346 0 1541800 -389.02349 -389.02349 -0.51217964 -1.3451348 -0.063768303 -0.12763585 -389.02349 0 1541900 -389.02349 -389.02349 -1.4808629 -1.4066236 -1.8486895 -1.1872756 -389.02349 0 1542000 -389.02349 -389.02349 -0.31374019 -0.74044801 0.22192616 -0.4226987 -389.02349 0 1542100 -389.02349 -389.02349 -0.07059184 -0.0099074286 -0.11374519 -0.088122903 -389.02349 0 1542200 -389.02349 -389.02349 -0.23043551 -0.25233067 -0.35929977 -0.079676097 -389.02349 0 1542300 -389.02349 -389.02349 -0.31307782 0.81982028 -0.62238155 -1.1366722 -389.02349 0 1542400 -389.02349 -389.02349 -0.006085675 -0.0050674512 -0.010330031 -0.0028595428 -389.02349 0 1542500 -389.02349 -389.02349 3.2319154e-06 1.3072921e-05 -7.5636428e-05 7.2259252e-05 -389.02349 0 1542569 -389.02349 -389.02349 -8.8463417e-06 -5.3808153e-06 -8.5072094e-06 -1.2651001e-05 -389.02349 0 Loop time of 1.03991 on 1 procs for 977 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01373565 -389.023489201 -389.023489201 Force two-norm initial, final = 0.83069 1.97577e-08 Force max component initial, final = 0.698193 1.52907e-08 Final line search alpha, max atom move = 1 1.52907e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88074 | 0.88074 | 0.88074 | 0.0 | 84.69 Neigh | 0.042311 | 0.042311 | 0.042311 | 0.0 | 4.07 Comm | 0.029961 | 0.029961 | 0.029961 | 0.0 | 2.88 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.10 Other | | 0.08569 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 89 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 : 1542569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542569 -388.99029 -388.99029 343.20693 328.90859 118.07152 582.64069 -388.99029 0 1542600 -388.9984 -388.9984 41.489096 49.518717 46.176314 28.772256 -388.9984 0 1542700 -388.9995 -388.9995 5.9590664 13.06462 -6.0857341 10.898314 -388.9995 0 1542800 -388.99955 -388.99955 -10.526719 -1.7266373 -11.983264 -17.870256 -388.99955 0 1542900 -388.99957 -388.99957 0.7206338 0.87548219 1.0616398 0.22477941 -388.99957 0 1543000 -388.99958 -388.99958 0.075150732 0.11316205 0.11376775 -0.0014775979 -388.99958 0 1543100 -388.99958 -388.99958 -0.035707026 -0.038625111 -0.030974859 -0.03752111 -388.99958 0 1543195 -388.99958 -388.99958 3.6336976e-05 3.9165156e-05 3.4243806e-05 3.5601967e-05 -388.99958 0 Loop time of 0.691937 on 1 procs for 626 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990292456 -388.999575127 -388.999575127 Force two-norm initial, final = 0.848146 3.80517e-07 Force max component initial, final = 0.704833 1.0422e-07 Final line search alpha, max atom move = 1 1.0422e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54304 | 0.54304 | 0.54304 | 0.0 | 78.48 Neigh | 0.074633 | 0.074633 | 0.074633 | 0.0 | 10.79 Comm | 0.021327 | 0.021327 | 0.021327 | 0.0 | 3.08 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.08 Other | | 0.05225 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 161 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543195 -388.98555 -388.98555 322.90783 336.06992 93.827065 538.82649 -388.98555 0 1543200 -388.98925 -388.98925 -220.40346 -133.2083 -367.44096 -160.56113 -388.98925 0 1543300 -388.99272 -388.99272 2.3028098 -9.5666747 7.5252049 8.9498991 -388.99272 0 1543400 -388.99276 -388.99276 0.43200835 0.98677707 0.26683216 0.042415818 -388.99276 0 1543500 -388.99276 -388.99276 0.73003653 0.74945225 -0.16256068 1.603218 -388.99276 0 1543600 -388.99276 -388.99276 -0.70586064 -1.0432659 0.7358752 -1.8101912 -388.99276 0 1543700 -388.99276 -388.99276 -0.0081257039 0.10518653 -0.041941207 -0.087622432 -388.99276 0 1543800 -388.99276 -388.99276 -0.0002013899 0.00015388311 0.0069896716 -0.0077477244 -388.99276 0 1543900 -388.99276 -388.99276 -2.5737178e-08 6.3361353e-06 -3.1060617e-06 -3.3072851e-06 -388.99276 0 1544000 -388.99276 -388.99276 -2.3486206e-07 -1.1245094e-07 -3.752642e-07 -2.1687105e-07 -388.99276 0 1544074 -388.99276 -388.99276 3.5427231e-09 4.2567973e-09 3.2226151e-09 3.1487568e-09 -388.99276 0 Loop time of 0.865407 on 1 procs for 879 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985551664 -388.992759993 -388.992759993 Force two-norm initial, final = 0.797578 1.12637e-11 Force max component initial, final = 0.652402 5.15698e-12 Final line search alpha, max atom move = 1 5.15698e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74311 | 0.74311 | 0.74311 | 0.0 | 85.87 Neigh | 0.025529 | 0.025529 | 0.025529 | 0.0 | 2.95 Comm | 0.024177 | 0.024177 | 0.024177 | 0.0 | 2.79 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.10 Other | | 0.07158 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 59 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 : 1544074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544074 -388.99291 -388.99291 278.13833 311.19533 67.393743 455.82593 -388.99291 0 1544100 -388.997 -388.997 9.6285192 -33.480342 -5.0914158 67.457315 -388.997 0 1544200 -388.99748 -388.99748 13.542762 -16.230392 63.434798 -6.5761204 -388.99748 0 1544300 -388.99751 -388.99751 0.16657512 0.089101719 1.7738797 -1.3632561 -388.99751 0 1544400 -388.99751 -388.99751 -0.42825486 -0.64707329 -0.28678362 -0.35090767 -388.99751 0 1544500 -388.99752 -388.99752 0.021596736 -0.090203563 -0.0088079797 0.16380175 -388.99752 0 1544600 -388.99752 -388.99752 -0.0032954044 0.012576491 0.0081211011 -0.030583805 -388.99752 0 1544647 -388.99752 -388.99752 0.0017547564 -0.010383926 0.0097187933 0.0059294014 -388.99752 0 Loop time of 0.600875 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 = energy tolerance Energy initial, next-to-last, final = -388.992908734 -388.99751507 -388.99751507 Force two-norm initial, final = 0.688415 4.68095e-05 Force max component initial, final = 0.552334 1.25874e-05 Final line search alpha, max atom move = 1 1.25874e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50656 | 0.50656 | 0.50656 | 0.0 | 84.30 Neigh | 0.026849 | 0.026849 | 0.026849 | 0.0 | 4.47 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.86 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.04965 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1544647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544647 -389.00512 -389.00512 216.57837 259.36567 41.901929 348.4675 -389.00512 0 1544700 -389.00743 -389.00743 -4.9063194 -25.231319 11.461837 -0.9494767 -389.00743 0 1544800 -389.00755 -389.00755 -1.1253951 -0.6155152 -1.155807 -1.6048631 -389.00755 0 1544900 -389.00755 -389.00755 -0.69993916 -0.64104523 -1.1660508 -0.29272147 -389.00755 0 1545000 -389.00755 -389.00755 3.8522899 3.035051 2.7475736 5.7742452 -389.00755 0 1545100 -389.00755 -389.00755 0.033305762 0.045765583 0.00476578 0.049385924 -389.00755 0 1545200 -389.00755 -389.00755 -0.053003021 -0.07603769 -0.039201329 -0.043770043 -389.00755 0 1545300 -389.00755 -389.00755 -0.011283487 -0.013687306 -0.0064738624 -0.013689293 -389.00755 0 1545400 -389.00755 -389.00755 0.00013833594 0.00015820153 0.00016235549 9.4450807e-05 -389.00755 0 1545500 -389.00755 -389.00755 -4.3545832e-09 1.5402082e-08 -1.9202829e-08 -9.2630024e-09 -389.00755 0 1545600 -389.00755 -389.00755 -1.1432805e-08 1.1821417e-08 -2.7258388e-08 -1.8861445e-08 -389.00755 0 1545672 -389.00755 -389.00755 -1.3269723e-08 -1.6744082e-09 -1.8764413e-08 -1.9370347e-08 -389.00755 0 Loop time of 1.03714 on 1 procs for 1025 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005123867 -389.007550749 -389.007550749 Force two-norm initial, final = 0.539007 3.48525e-11 Force max component initial, final = 0.422503 2.3486e-11 Final line search alpha, max atom move = 1 2.3486e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89449 | 0.89449 | 0.89449 | 0.0 | 86.25 Neigh | 0.02384 | 0.02384 | 0.02384 | 0.0 | 2.30 Comm | 0.028913 | 0.028913 | 0.028913 | 0.0 | 2.79 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.08871 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 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 : 1545672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545672 -389.01663 -389.01663 147.02487 189.89734 18.658864 232.51841 -389.01663 0 1545700 -389.0175 -389.0175 -21.673606 4.4657117 -49.540068 -19.94646 -389.0175 0 1545800 -389.01761 -389.01761 -6.5752516 -15.771588 5.7481355 -9.7023021 -389.01761 0 1545900 -389.01763 -389.01763 -0.83950987 0.24739907 -1.7641007 -1.0018279 -389.01763 0 1546000 -389.01763 -389.01763 -0.55732984 -0.03888183 -0.69265957 -0.94044812 -389.01763 0 1546100 -389.01763 -389.01763 -0.1369313 -0.21167928 -0.080638439 -0.11847618 -389.01763 0 1546200 -389.01763 -389.01763 -0.00072519234 -0.0011491559 -0.00088278725 -0.0001436339 -389.01763 0 1546300 -389.01763 -389.01763 5.8148429e-06 8.9002289e-06 2.0635473e-07 8.337945e-06 -389.01763 0 1546400 -389.01763 -389.01763 -1.5603855e-06 -1.4629544e-06 -1.675515e-06 -1.542687e-06 -389.01763 0 1546496 -389.01763 -389.01763 -4.2257066e-09 -5.6870255e-09 -3.4317602e-09 -3.5583341e-09 -389.01763 0 Loop time of 0.815868 on 1 procs for 824 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016625601 -389.017626351 -389.017626351 Force two-norm initial, final = 0.3708 1.18288e-11 Force max component initial, final = 0.282042 6.89916e-12 Final line search alpha, max atom move = 1 6.89916e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6969 | 0.6969 | 0.6969 | 0.0 | 85.42 Neigh | 0.028169 | 0.028169 | 0.028169 | 0.0 | 3.45 Comm | 0.022795 | 0.022795 | 0.022795 | 0.0 | 2.79 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.09 Other | | 0.06708 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 64 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 : 1546496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546496 -389.02395 -389.02395 75.123731 111.00784 -2.1871854 116.55054 -389.02395 0 1546500 -389.02398 -389.02398 -26.2254 -9.9892949 -103.42675 34.739847 -389.02398 0 1546600 -389.02419 -389.02419 -0.23732968 -0.19999293 0.77286778 -1.2848639 -389.02419 0 1546700 -389.02419 -389.02419 -0.38244996 -0.55549602 -0.41846036 -0.1733935 -389.02419 0 1546800 -389.02419 -389.02419 -0.023202227 -0.020088062 -0.017961659 -0.031556958 -389.02419 0 1546900 -389.02419 -389.02419 -0.0073008324 -0.007030834 -0.0077015726 -0.0071700904 -389.02419 0 1547000 -389.02419 -389.02419 3.9976356e-08 -5.836134e-08 6.384923e-08 1.1444118e-07 -389.02419 0 1547100 -389.02419 -389.02419 2.0005918e-08 3.0926698e-09 3.1937387e-08 2.4987697e-08 -389.02419 0 1547105 -389.02419 -389.02419 -1.484691e-08 -8.1835354e-09 -1.5552495e-08 -2.0804699e-08 -389.02419 0 Loop time of 0.627133 on 1 procs for 609 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023953085 -389.024194158 -389.024194158 Force two-norm initial, final = 0.197964 3.43616e-11 Force max component initial, final = 0.141413 2.5243e-11 Final line search alpha, max atom move = 1 2.5243e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53852 | 0.53852 | 0.53852 | 0.0 | 85.87 Neigh | 0.018143 | 0.018143 | 0.018143 | 0.0 | 2.89 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 2.77 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.10 Other | | 0.05229 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1547105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547105 -389.02538 -389.02538 4.4374942 29.70803 -21.101754 4.7062072 -389.02538 0 1547200 -389.02538 -389.02538 0.0020455139 0.029622473 -0.019939257 -0.0035466753 -389.02538 0 1547217 -389.02538 -389.02538 0.00054433672 0.010331599 -0.014232296 0.005533707 -389.02538 0 Loop time of 0.108701 on 1 procs for 112 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025382169 -389.025383655 -389.025383655 Force two-norm initial, final = 0.0445927 2.26918e-05 Force max component initial, final = 0.0360502 1.72714e-05 Final line search alpha, max atom move = 1 1.72714e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096352 | 0.096352 | 0.096352 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028646 | 0.0028646 | 0.0028646 | 0.0 | 2.64 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.09 Other | | 0.009362 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19408 ave 19408 max 19408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19408 Ave neighs/atom = 167.31 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 : 1547217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547217 -389.02074 -389.02074 -64.522517 -51.149903 -39.403916 -103.01373 -389.02074 0 1547300 -389.02093 -389.02093 4.0680143 5.2325145 3.8020678 3.1694607 -389.02093 0 1547400 -389.02094 -389.02094 -0.62161111 -1.5003914 -1.3187076 0.95426568 -389.02094 0 1547500 -389.02094 -389.02094 -0.093552789 -0.81434987 0.24243785 0.29125365 -389.02094 0 1547600 -389.02094 -389.02094 -0.0010183535 0.0034637079 -0.0044154551 -0.0021033135 -389.02094 0 1547674 -389.02094 -389.02094 0.028552893 0.0067937589 0.02528441 0.05358051 -389.02094 0 Loop time of 0.466228 on 1 procs for 457 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020739034 -389.020937197 -389.020937197 Force two-norm initial, final = 0.150504 7.31729e-05 Force max component initial, final = 0.125006 6.50192e-05 Final line search alpha, max atom move = 1 6.50192e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39646 | 0.39646 | 0.39646 | 0.0 | 85.04 Neigh | 0.016643 | 0.016643 | 0.016643 | 0.0 | 3.57 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 2.92 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.10 Other | | 0.03898 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 1547674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547674 -389.01132 -389.01132 -132.30667 -130.15629 -58.12595 -208.63778 -389.01132 0 1547700 -389.01207 -389.01207 -5.9942717 -5.7626479 -10.378158 -1.8420093 -389.01207 0 1547800 -389.01217 -389.01217 3.1786105 2.6557818 1.6187731 5.2612766 -389.01217 0 1547900 -389.01217 -389.01217 0.017226506 0.05585371 -0.12101534 0.11684115 -389.01217 0 1547989 -389.01217 -389.01217 -0.039790054 -0.028833797 -0.048672978 -0.041863387 -389.01217 0 Loop time of 0.349055 on 1 procs for 315 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011321849 -389.012173037 -389.012173037 Force two-norm initial, final = 0.312477 0.000105995 Force max component initial, final = 0.25315 5.90394e-05 Final line search alpha, max atom move = 1 5.90394e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27325 | 0.27325 | 0.27325 | 0.0 | 78.28 Neigh | 0.03828 | 0.03828 | 0.03828 | 0.0 | 10.97 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 3.11 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.09 Other | | 0.02632 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1547989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547989 -389.00002 -389.00002 -198.65902 -203.44142 -77.776597 -314.75904 -389.00002 0 1548000 -389.00144 -389.00144 6.8194137 -33.549248 24.655311 29.352177 -389.00144 0 1548100 -389.0021 -389.0021 8.9995713 18.178508 0.24935701 8.5708491 -389.0021 0 1548200 -389.0021 -389.0021 0.087797781 1.1683024 -1.0183681 0.113459 -389.0021 0 1548300 -389.0021 -389.0021 0.011014278 0.014663248 0.012205822 0.0061737654 -389.0021 0 1548400 -389.0021 -389.0021 2.2455721e-05 2.9985228e-05 2.7389373e-05 9.9925626e-06 -389.0021 0 1548500 -389.0021 -389.0021 -4.0928822e-07 -3.811372e-06 2.1221756e-06 4.6133174e-07 -389.0021 0 1548600 -389.0021 -389.0021 8.8518492e-08 1.127428e-07 7.3690969e-08 7.9121705e-08 -389.0021 0 1548629 -389.0021 -389.0021 2.8224218e-09 2.4158238e-09 1.7936653e-09 4.2577764e-09 -389.0021 0 Loop time of 0.625237 on 1 procs for 640 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000022466 -389.002103383 -389.002103383 Force two-norm initial, final = 0.473341 7.37076e-12 Force max component initial, final = 0.381815 5.16476e-12 Final line search alpha, max atom move = 1 5.16476e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52845 | 0.52845 | 0.52845 | 0.0 | 84.52 Neigh | 0.027222 | 0.027222 | 0.027222 | 0.0 | 4.35 Comm | 0.018323 | 0.018323 | 0.018323 | 0.0 | 2.93 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.10 Other | | 0.05053 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 1548629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548629 -388.99157 -388.99157 -263.20221 -267.45717 -98.961358 -423.18811 -388.99157 0 1548700 -388.99547 -388.99547 -10.346403 1.8590183 -22.281763 -10.616464 -388.99547 0 1548800 -388.99566 -388.99566 -0.3808995 -0.24264642 -0.53621197 -0.36384012 -388.99566 0 1548900 -388.99566 -388.99566 0.65581005 0.48503283 1.5337385 -0.051341179 -388.99566 0 1549000 -388.99566 -388.99566 0.0049312758 0.15303249 -0.080375872 -0.057862789 -388.99566 0 1549100 -388.99566 -388.99566 -0.00050871398 -0.00080420931 -0.00059734234 -0.0001245903 -388.99566 0 1549104 -388.99566 -388.99566 -5.720417e-06 0.00012445846 -3.9059017e-05 -0.00010256069 -388.99566 0 Loop time of 0.493873 on 1 procs for 475 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 = -388.99157067 -388.995660903 -388.995660903 Force two-norm initial, final = 0.631376 2.85087e-07 Force max component initial, final = 0.513133 1.50842e-07 Final line search alpha, max atom move = 1 1.50842e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39245 | 0.39245 | 0.39245 | 0.0 | 79.46 Neigh | 0.046821 | 0.046821 | 0.046821 | 0.0 | 9.48 Comm | 0.015608 | 0.015608 | 0.015608 | 0.0 | 3.16 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.09 Other | | 0.03843 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 102 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 : 1549104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549104 -388.99271 -388.99271 -324.75522 -318.1446 -122.55747 -533.5636 -388.99271 0 1549200 -388.99956 -388.99956 -12.740435 -4.4014289 -16.303806 -17.516071 -388.99956 0 1549300 -388.99969 -388.99969 -7.4713043 -11.169156 -3.7401949 -7.5045618 -388.99969 0 1549400 -388.9997 -388.9997 -0.24870332 -0.80441762 1.6610493 -1.6027417 -388.9997 0 1549500 -388.9997 -388.9997 0.0925045 0.0852379 0.077095357 0.11518024 -388.9997 0 1549600 -388.9997 -388.9997 1.8457418e-05 6.7356601e-05 0.00031486469 -0.00032684904 -388.9997 0 1549695 -388.9997 -388.9997 1.7359465e-05 5.1181816e-05 3.816245e-05 -3.7265871e-05 -388.9997 0 Loop time of 0.59051 on 1 procs for 591 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 = -388.99270696 -388.999696027 -388.999696027 Force two-norm initial, final = 0.784002 9.07352e-08 Force max component initial, final = 0.646585 6.19825e-08 Final line search alpha, max atom move = 1 6.19825e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48042 | 0.48042 | 0.48042 | 0.0 | 81.36 Neigh | 0.045538 | 0.045538 | 0.045538 | 0.0 | 7.71 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 3.10 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.09 Other | | 0.04559 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 110 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 : 1549695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549695 -389.01161 -389.01161 -376.28001 -347.47482 -146.24864 -635.11657 -389.01161 0 1549700 -389.01596 -389.01596 257.75212 438.46913 -406.17626 740.96348 -389.01596 0 1549800 -389.02177 -389.02177 -29.882856 -23.672472 -24.433928 -41.542169 -389.02177 0 1549900 -389.02184 -389.02184 0.18996795 0.91421995 0.11784597 -0.46216208 -389.02184 0 1550000 -389.02184 -389.02184 -0.20088156 0.14430416 -1.3714631 0.62451429 -389.02184 0 1550100 -389.02184 -389.02184 0.57222663 -0.27546528 1.2544829 0.7376623 -389.02184 0 1550200 -389.02184 -389.02184 0.3922748 0.053640973 0.69137301 0.43181042 -389.02184 0 1550300 -389.02184 -389.02184 0.13537788 0.32652422 -0.0896541 0.1692635 -389.02184 0 1550400 -389.02184 -389.02184 -0.10598591 -0.1563008 -0.18607777 0.024420832 -389.02184 0 1550500 -389.02184 -389.02184 -0.075112229 -0.068548202 -0.106833 -0.049955485 -389.02184 0 1550600 -389.02184 -389.02184 -0.0020712306 -0.0044734333 0.010668844 -0.012409102 -389.02184 0 1550700 -389.02184 -389.02184 0.010874645 -0.0014841518 0.019613781 0.014494306 -389.02184 0 1550800 -389.02184 -389.02184 -0.0013084296 -0.001106393 -0.0015452738 -0.0012736219 -389.02184 0 1550900 -389.02184 -389.02184 -7.0937349e-08 -1.6419365e-08 -2.4102318e-08 -1.7229036e-07 -389.02184 0 1550969 -389.02184 -389.02184 1.0501414e-08 -1.8535162e-09 8.4378483e-08 -5.1020725e-08 -389.02184 0 Loop time of 1.24353 on 1 procs for 1274 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011608467 -389.021839477 -389.021839477 Force two-norm initial, final = 0.915445 1.20219e-10 Force max component initial, final = 0.769036 1.02058e-10 Final line search alpha, max atom move = 1 1.02058e-10 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 86.31 Neigh | 0.030915 | 0.030915 | 0.030915 | 0.0 | 2.49 Comm | 0.03429 | 0.03429 | 0.03429 | 0.0 | 2.76 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0011747 | 0.0011747 | 0.0011747 | 0.0 | 0.09 Other | | 0.1035 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1550969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550969 -389.05495 -389.05495 -405.8424 -345.57034 -164.61853 -707.33834 -389.05495 0 1551000 -389.06498 -389.06498 -9.9678979 -4.7393312 -3.9910373 -21.173325 -389.06498 0 1551100 -389.06724 -389.06724 -5.9590674 -5.0514969 -5.3419026 -7.4838028 -389.06724 0 1551200 -389.06728 -389.06728 0.25383068 -0.23054852 0.63317894 0.35886162 -389.06728 0 1551300 -389.06729 -389.06729 0.65737089 0.65497433 0.63777571 0.67936263 -389.06729 0 1551400 -389.06729 -389.06729 -0.037979688 0.16895309 0.34831416 -0.63120631 -389.06729 0 1551500 -389.06729 -389.06729 -0.00010979417 -0.015093042 -0.023149658 0.037913317 -389.06729 0 1551600 -389.06729 -389.06729 8.43636e-05 -0.0003611504 3.0316693e-06 0.00061120953 -389.06729 0 1551640 -389.06729 -389.06729 0.00097151307 0.0011473614 0.0021902517 -0.00042307391 -389.06729 0 Loop time of 0.678655 on 1 procs for 671 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 = -389.054952755 -389.067287262 -389.067287262 Force two-norm initial, final = 0.998135 3.29092e-06 Force max component initial, final = 0.855654 2.64648e-06 Final line search alpha, max atom move = 1 2.64648e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55376 | 0.55376 | 0.55376 | 0.0 | 81.60 Neigh | 0.049207 | 0.049207 | 0.049207 | 0.0 | 7.25 Comm | 0.020201 | 0.020201 | 0.020201 | 0.0 | 2.98 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.16 Other | | 0.05423 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 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 : 1551640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551640 -389.12322 -389.12322 -404.34558 -309.35644 -171.99497 -731.68531 -389.12322 0 1551700 -389.13439 -389.13439 14.448535 15.590104 13.409958 14.345542 -389.13439 0 1551800 -389.13531 -389.13531 -0.12006338 1.8818187 -0.81938154 -1.4226274 -389.13531 0 1551900 -389.13531 -389.13531 0.60957524 1.2427869 0.34694104 0.23899781 -389.13531 0 1552000 -389.13531 -389.13531 -0.021448506 0.59814363 -0.47464111 -0.18784804 -389.13531 0 1552100 -389.13531 -389.13531 0.16139792 0.039931085 -0.080162128 0.52442479 -389.13531 0 1552200 -389.13531 -389.13531 0.21479442 0.23609318 0.18508884 0.22320126 -389.13531 0 1552300 -389.13531 -389.13531 0.31904533 0.29560303 0.54815515 0.11337779 -389.13531 0 1552400 -389.13531 -389.13531 0.19740268 0.099599084 0.27197734 0.2206316 -389.13531 0 1552500 -389.13531 -389.13531 -0.00015510678 -0.00053893678 0.00074229084 -0.0006686744 -389.13531 0 1552600 -389.13531 -389.13531 -8.0689223e-06 -8.8361451e-06 -4.4394169e-06 -1.0931205e-05 -389.13531 0 1552700 -389.13531 -389.13531 1.122008e-09 -6.6287918e-09 7.0590554e-09 2.9357605e-09 -389.13531 0 1552800 -389.13531 -389.13531 -4.8749658e-09 -8.1713788e-10 1.226188e-08 -2.606964e-08 -389.13531 0 1552863 -389.13531 -389.13531 -2.8765758e-09 -2.9275303e-09 -8.672564e-12 -5.6935245e-09 -389.13531 0 Loop time of 1.20673 on 1 procs for 1223 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123218369 -389.135313971 -389.135313971 Force two-norm initial, final = 1.00997 9.16053e-12 Force max component initial, final = 0.884184 6.88103e-12 Final line search alpha, max atom move = 1 6.88103e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 85.59 Neigh | 0.037199 | 0.037199 | 0.037199 | 0.0 | 3.08 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 2.87 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.10 Other | | 0.1007 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1552863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552863 -389.20899 -389.20899 -373.1266 -250.00973 -165.70926 -703.66082 -389.20899 0 1552900 -389.21748 -389.21748 -100.22047 -98.508922 -130.18531 -71.967185 -389.21748 0 1553000 -389.21888 -389.21888 -5.9984424 -2.7786291 -12.441699 -2.7749993 -389.21888 0 1553100 -389.21891 -389.21891 -0.84294383 -0.80676929 -0.90334158 -0.81872063 -389.21891 0 1553200 -389.21891 -389.21891 0.10036217 0.25738084 0.048483158 -0.0047774868 -389.21891 0 1553300 -389.21891 -389.21891 0.0074370409 -0.0077753086 0.035657788 -0.0055713571 -389.21891 0 1553400 -389.21891 -389.21891 0.00023381935 -0.0018761036 0.0021007265 0.00047683517 -389.21891 0 1553500 -389.21891 -389.21891 1.4041829e-05 8.9984232e-07 1.6877982e-05 2.4347662e-05 -389.21891 0 1553600 -389.21891 -389.21891 6.2497859e-08 8.5428976e-08 -2.1215359e-07 3.1421819e-07 -389.21891 0 1553675 -389.21891 -389.21891 -3.8907748e-08 -4.9116437e-08 -4.1836527e-08 -2.5770281e-08 -389.21891 0 Loop time of 0.853404 on 1 procs for 812 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 = -389.208993 -389.218908413 -389.218908413 Force two-norm initial, final = 0.951214 8.4765e-11 Force max component initial, final = 0.849492 5.92389e-11 Final line search alpha, max atom move = 1 5.92389e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70183 | 0.70183 | 0.70183 | 0.0 | 82.24 Neigh | 0.056382 | 0.056382 | 0.056382 | 0.0 | 6.61 Comm | 0.025595 | 0.025595 | 0.025595 | 0.0 | 3.00 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.09 Other | | 0.06866 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 127 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 : 1553675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553675 -389.30061 -389.30061 -322.74601 -186.29746 -147.51186 -634.4287 -389.30061 0 1553700 -389.30631 -389.30631 6.2951705 73.656557 69.146238 -123.91728 -389.30631 0 1553800 -389.30757 -389.30757 1.884351 -7.1449202 17.083875 -4.285902 -389.30757 0 1553900 -389.30768 -389.30768 -1.1753647 0.43837861 -1.5876163 -2.3768564 -389.30768 0 1554000 -389.30768 -389.30768 -0.87455548 0.63157178 -2.3011058 -0.95413245 -389.30768 0 1554100 -389.30769 -389.30769 -0.81887185 -0.81024759 -1.1449078 -0.50146014 -389.30769 0 1554200 -389.30769 -389.30769 0.32301241 0.56963073 0.15190893 0.24749758 -389.30769 0 1554300 -389.30769 -389.30769 0.027098091 0.22832046 -0.041216583 -0.10580961 -389.30769 0 1554400 -389.30769 -389.30769 -0.0071796394 -0.031583164 -0.015467909 0.025512155 -389.30769 0 1554500 -389.30769 -389.30769 -0.0015979027 0.00098409449 -0.0018022997 -0.0039755028 -389.30769 0 1554600 -389.30769 -389.30769 -0.00094620191 -0.00085813304 -0.0011178405 -0.00086263221 -389.30769 0 1554700 -389.30769 -389.30769 -1.5015311e-05 -2.982125e-05 -3.6857588e-05 2.1632905e-05 -389.30769 0 1554800 -389.30769 -389.30769 4.4883897e-10 3.7579274e-09 7.843703e-09 -1.0255113e-08 -389.30769 0 1554853 -389.30769 -389.30769 1.3284503e-09 5.7078814e-10 1.9090115e-10 3.2236617e-09 -389.30769 0 Loop time of 1.18903 on 1 procs for 1178 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 = -389.30061273 -389.307685947 -389.307685947 Force two-norm initial, final = 0.842365 5.61621e-12 Force max component initial, final = 0.765289 3.88938e-12 Final line search alpha, max atom move = 1 3.88938e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 84.93 Neigh | 0.043799 | 0.043799 | 0.043799 | 0.0 | 3.68 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 2.85 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.10 Other | | 0.1001 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 104 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 : 1554853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554853 -389.38673 -389.38673 -265.27794 -133.93514 -121.48047 -540.41821 -389.38673 0 1554900 -389.39088 -389.39088 16.342337 -34.159572 114.07398 -30.887398 -389.39088 0 1555000 -389.39122 -389.39122 -2.3126068 -1.7754873 -4.6277222 -0.53461105 -389.39122 0 1555100 -389.39123 -389.39123 1.6031366 1.88007 2.0887224 0.84061744 -389.39123 0 1555200 -389.39123 -389.39123 1.4551008 1.4807659 1.2702781 1.6142584 -389.39123 0 1555300 -389.39123 -389.39123 0.013085741 0.048732396 0.14754975 -0.15702493 -389.39123 0 1555375 -389.39123 -389.39123 0.0018653051 0.0036070053 -0.00125162 0.0032405301 -389.39123 0 Loop time of 0.540966 on 1 procs for 522 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 = -389.386731019 -389.391228633 -389.391228633 Force two-norm initial, final = 0.707574 1.70665e-05 Force max component initial, final = 0.651476 5.02011e-06 Final line search alpha, max atom move = 1 5.02011e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4327 | 0.4327 | 0.4327 | 0.0 | 79.99 Neigh | 0.048757 | 0.048757 | 0.048757 | 0.0 | 9.01 Comm | 0.016605 | 0.016605 | 0.016605 | 0.0 | 3.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.09 Other | | 0.04228 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555375 -389.45864 -389.45864 -209.28988 -101.15879 -91.747402 -434.96344 -389.45864 0 1555400 -389.46072 -389.46072 -8.1317285 -9.6858031 -9.8879717 -4.8214108 -389.46072 0 1555500 -389.46118 -389.46118 0.20408635 0.35106877 0.15932778 0.10186252 -389.46118 0 1555600 -389.46118 -389.46118 0.019332033 0.12902105 -0.25094904 0.17992409 -389.46118 0 1555700 -389.46118 -389.46118 -0.010700051 -0.0061379601 -0.016696225 -0.0092659669 -389.46118 0 1555800 -389.46118 -389.46118 4.0086047e-07 2.3697426e-05 2.8343897e-05 -5.0838742e-05 -389.46118 0 1555900 -389.46118 -389.46118 -1.408533e-09 -2.2944696e-09 1.306562e-09 -3.2376915e-09 -389.46118 0 1555968 -389.46118 -389.46118 2.644869e-09 8.6290913e-11 2.5459686e-09 5.3023474e-09 -389.46118 0 Loop time of 0.615617 on 1 procs for 593 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.458644125 -389.461184612 -389.461184612 Force two-norm initial, final = 0.564373 1.05459e-11 Force max component initial, final = 0.524103 6.39011e-12 Final line search alpha, max atom move = 1 6.39011e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50339 | 0.50339 | 0.50339 | 0.0 | 81.77 Neigh | 0.042885 | 0.042885 | 0.042885 | 0.0 | 6.97 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 3.01 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.09 Other | | 0.05016 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 96 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 : 1555968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555968 -389.51079 -389.51079 -155.08565 -82.704053 -61.280454 -321.27244 -389.51079 0 1556000 -389.51183 -389.51183 -2.0289716 -5.3956736 -1.919676 1.2284347 -389.51183 0 1556100 -389.51199 -389.51199 -1.018557 -0.66827195 -1.4195119 -0.96788709 -389.51199 0 1556200 -389.51199 -389.51199 -0.33877618 -0.32663551 -0.16495676 -0.52473628 -389.51199 0 1556300 -389.51199 -389.51199 -0.18633385 -0.31971358 -0.13755722 -0.10173077 -389.51199 0 1556400 -389.51199 -389.51199 0.00034890911 0.0001916669 0.0015021706 -0.00064711022 -389.51199 0 1556500 -389.51199 -389.51199 -0.00043357422 -0.0004353323 -0.00046661511 -0.00039877526 -389.51199 0 1556600 -389.51199 -389.51199 0.00011439572 8.5173258e-05 4.794166e-05 0.00021007225 -389.51199 0 1556700 -389.51199 -389.51199 5.7514283e-09 -7.6375323e-08 2.423634e-07 -1.4873379e-07 -389.51199 0 Loop time of 0.758565 on 1 procs for 732 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 = -389.510792795 -389.511989575 -389.511989575 Force two-norm initial, final = 0.415784 8.87583e-10 Force max component initial, final = 0.38698 2.9185e-10 Final line search alpha, max atom move = 1 2.9185e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63742 | 0.63742 | 0.63742 | 0.0 | 84.03 Neigh | 0.034723 | 0.034723 | 0.034723 | 0.0 | 4.58 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.06341 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 76 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 : 1556700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556700 -389.54043 -389.54043 -100.56755 -65.873488 -32.326949 -203.50222 -389.54043 0 1556800 -389.54082 -389.54082 4.6800378 5.7012686 4.787248 3.5515969 -389.54082 0 1556900 -389.54083 -389.54083 1.5034251 0.20345496 2.1483795 2.1584409 -389.54083 0 1557000 -389.54083 -389.54083 0.66382792 0.34750175 0.32975614 1.3142259 -389.54083 0 1557100 -389.54083 -389.54083 0.15403824 0.12098222 0.17112825 0.17000424 -389.54083 0 1557200 -389.54083 -389.54083 -0.02784794 -0.02234973 -0.030395001 -0.030799089 -389.54083 0 1557300 -389.54083 -389.54083 -3.275146e-05 -0.00016019443 0.0001281924 -6.6252347e-05 -389.54083 0 1557400 -389.54083 -389.54083 -4.3841989e-07 4.1523263e-07 -3.9895116e-06 2.2590193e-06 -389.54083 0 1557410 -389.54083 -389.54083 -1.5121757e-05 -1.7493788e-05 -1.1491172e-05 -1.6380312e-05 -389.54083 0 Loop time of 0.728892 on 1 procs for 710 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540430566 -389.540827956 -389.540827956 Force two-norm initial, final = 0.264871 3.20345e-08 Force max component initial, final = 0.245065 2.10631e-08 Final line search alpha, max atom move = 1 2.10631e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61992 | 0.61992 | 0.61992 | 0.0 | 85.05 Neigh | 0.025088 | 0.025088 | 0.025088 | 0.0 | 3.44 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 2.85 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.10 Other | | 0.06224 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 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 : 1557410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557410 -389.54742 -389.54742 -42.894509 -38.76747 -6.1755746 -83.740484 -389.54742 0 1557500 -389.54746 -389.54746 -0.61073938 0.54122283 -1.7993868 -0.5740542 -389.54746 0 1557600 -389.54746 -389.54746 -0.3290773 -0.0067240523 -0.32223015 -0.65827771 -389.54746 0 1557700 -389.54746 -389.54746 -0.60430921 -0.663777 -0.91615321 -0.23299744 -389.54746 0 1557800 -389.54746 -389.54746 0.068044091 0.059187335 0.22637403 -0.081429087 -389.54746 0 1557900 -389.54746 -389.54746 -0.00057612985 0.047432205 0.0051587965 -0.054319391 -389.54746 0 1558000 -389.54746 -389.54746 -0.007811943 -0.006407304 -0.0089181257 -0.0081103992 -389.54746 0 1558100 -389.54746 -389.54746 -4.6220078e-06 7.1654708e-06 -2.1490486e-05 4.5899187e-07 -389.54746 0 1558200 -389.54746 -389.54746 4.5855772e-08 5.5031536e-08 3.7167832e-08 4.5367949e-08 -389.54746 0 1558214 -389.54746 -389.54746 1.1156923e-09 1.2968826e-09 3.222208e-09 -1.1720138e-09 -389.54746 0 Loop time of 0.800614 on 1 procs for 804 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547415804 -389.54746 -389.54746 Force two-norm initial, final = 0.111962 1.06517e-11 Force max component initial, final = 0.100829 3.87937e-12 Final line search alpha, max atom move = 1 3.87937e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69834 | 0.69834 | 0.69834 | 0.0 | 87.23 Neigh | 0.01165 | 0.01165 | 0.01165 | 0.0 | 1.46 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 2.73 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Other | | 0.06783 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1558214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558214 -389.53383 -389.53383 14.181172 -3.7027249 15.088589 31.157651 -389.53383 0 1558300 -389.53388 -389.53388 -0.85917891 -0.58383926 -0.8872074 -1.1064901 -389.53388 0 1558400 -389.53388 -389.53388 -0.21358242 -0.49805674 -0.21521996 0.07252946 -389.53388 0 1558500 -389.53388 -389.53388 -0.067002145 0.056489483 -0.068273421 -0.1892225 -389.53388 0 1558600 -389.53388 -389.53388 -0.0001229154 0.0039393793 0.0035444953 -0.0078526209 -389.53388 0 1558629 -389.53388 -389.53388 0.0023640706 0.0075151311 -0.010596837 0.010173918 -389.53388 0 Loop time of 0.420999 on 1 procs for 415 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533830487 -389.533877821 -389.533877821 Force two-norm initial, final = 0.0485497 2.07628e-05 Force max component initial, final = 0.0375136 1.27587e-05 Final line search alpha, max atom move = 1 1.27587e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36734 | 0.36734 | 0.36734 | 0.0 | 87.26 Neigh | 0.0053806 | 0.0053806 | 0.0053806 | 0.0 | 1.28 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 2.94 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.10 Other | | 0.03541 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1558629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558629 -389.50359 -389.50359 65.761631 32.824372 29.55933 134.90119 -389.50359 0 1558700 -389.50388 -389.50388 -8.9795524 -1.8254131 7.1297682 -32.243012 -389.50388 0 1558800 -389.50389 -389.50389 0.074593174 0.055610737 0.026060273 0.14210851 -389.50389 0 1558900 -389.50389 -389.50389 0.00019723038 0.00047523369 0.00051496925 -0.0003985118 -389.50389 0 1559000 -389.50389 -389.50389 1.0756582e-06 1.2739912e-05 5.8998761e-06 -1.5412814e-05 -389.50389 0 1559094 -389.50389 -389.50389 1.1741288e-07 1.6567202e-07 1.5726909e-07 2.9297538e-08 -389.50389 0 Loop time of 0.491856 on 1 procs for 465 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.503590933 -389.503889357 -389.503889357 Force two-norm initial, final = 0.178491 2.86557e-10 Force max component initial, final = 0.162424 1.99496e-10 Final line search alpha, max atom move = 1 1.99496e-10 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40996 | 0.40996 | 0.40996 | 0.0 | 83.35 Neigh | 0.025958 | 0.025958 | 0.025958 | 0.0 | 5.28 Comm | 0.014483 | 0.014483 | 0.014483 | 0.0 | 2.94 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.04093 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1559094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559094 -389.46184 -389.46184 108.70499 66.335107 37.233203 222.54666 -389.46184 0 1559100 -389.46225 -389.46225 -37.322569 -37.36123 -39.145737 -35.460739 -389.46225 0 1559200 -389.46252 -389.46252 -2.577498 -4.4383877 1.4574422 -4.7515484 -389.46252 0 1559300 -389.46253 -389.46253 -0.43534336 -0.46010973 -0.56665938 -0.27926097 -389.46253 0 1559400 -389.46253 -389.46253 0.0037790138 0.016578785 -0.0093933849 0.0041516414 -389.46253 0 1559500 -389.46253 -389.46253 -0.00013166335 -0.00011758803 -0.00011537619 -0.00016202585 -389.46253 0 1559600 -389.46253 -389.46253 -5.9857383e-09 -5.5054494e-10 -1.0804262e-08 -6.6024081e-09 -389.46253 0 1559649 -389.46253 -389.46253 -9.7242472e-09 -7.7833724e-09 -1.172495e-08 -9.6644197e-09 -389.46253 0 Loop time of 0.535257 on 1 procs for 555 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461844875 -389.462525121 -389.462525121 Force two-norm initial, final = 0.292168 2.56111e-11 Force max component initial, final = 0.267977 1.4122e-11 Final line search alpha, max atom move = 1 1.4122e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46157 | 0.46157 | 0.46157 | 0.0 | 86.23 Neigh | 0.013803 | 0.013803 | 0.013803 | 0.0 | 2.58 Comm | 0.014761 | 0.014761 | 0.014761 | 0.0 | 2.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.10 Other | | 0.04449 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1559649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559649 -389.50396 -389.50396 -115.33557 -45.503465 -66.1348 -234.36843 -389.50396 0 1559700 -389.50463 -389.50463 -12.675617 -11.144343 -10.771409 -16.111099 -389.50463 0 1559800 -389.50469 -389.50469 0.2327915 2.1307179 -1.27348 -0.15886339 -389.50469 0 1559900 -389.50469 -389.50469 0.46509461 0.083832936 0.87132353 0.44012736 -389.50469 0 1560000 -389.50469 -389.50469 0.075427595 -0.035128954 0.17964338 0.081768356 -389.50469 0 1560100 -389.50469 -389.50469 0.0071956417 0.016603102 0.040779079 -0.035795255 -389.50469 0 1560200 -389.50469 -389.50469 9.5865176e-05 0.00010167504 2.8740504e-05 0.00015717999 -389.50469 0 1560300 -389.50469 -389.50469 2.4340788e-05 0.0002084225 -0.00010930393 -2.6096202e-05 -389.50469 0 1560400 -389.50469 -389.50469 -4.0655309e-08 -1.8924655e-07 -1.8656538e-07 2.53846e-07 -389.50469 0 1560500 -389.50469 -389.50469 -4.3086362e-09 -5.578464e-09 -5.4026793e-09 -1.9447653e-09 -389.50469 0 1560515 -389.50469 -389.50469 5.7559497e-09 7.4583895e-09 -1.0143822e-09 1.0823842e-08 -389.50469 0 Loop time of 0.905824 on 1 procs for 866 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 = -389.503958491 -389.504688787 -389.504688787 Force two-norm initial, final = 0.307296 1.61081e-11 Force max component initial, final = 0.282259 1.30367e-11 Final line search alpha, max atom move = 1 1.30367e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76334 | 0.76334 | 0.76334 | 0.0 | 84.27 Neigh | 0.040185 | 0.040185 | 0.040185 | 0.0 | 4.44 Comm | 0.026207 | 0.026207 | 0.026207 | 0.0 | 2.89 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.07504 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560515 -389.45919 -389.45919 136.27199 84.633857 45.959137 278.22298 -389.45919 0 1560600 -389.46007 -389.46007 -0.12326708 -1.4950692 -0.65533524 1.7806032 -389.46007 0 1560700 -389.46008 -389.46008 0.020539746 0.0073696885 0.25975296 -0.2055034 -389.46008 0 1560800 -389.46008 -389.46008 -0.00085506609 -0.026612082 0.016479783 0.0075671007 -389.46008 0 1560900 -389.46008 -389.46008 8.947166e-08 2.38082e-05 1.4660121e-05 -3.8199906e-05 -389.46008 0 1561000 -389.46008 -389.46008 -3.1174631e-07 -2.8788562e-07 -2.8288613e-07 -3.6446719e-07 -389.46008 0 1561036 -389.46008 -389.46008 5.4049783e-08 6.0031709e-08 5.7174688e-08 4.4942953e-08 -389.46008 0 Loop time of 0.532879 on 1 procs for 521 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 = -389.459185773 -389.460077691 -389.460077691 Force two-norm initial, final = 0.362677 1.14717e-10 Force max component initial, final = 0.335016 7.22998e-11 Final line search alpha, max atom move = 1 7.22998e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44863 | 0.44863 | 0.44863 | 0.0 | 84.19 Neigh | 0.024616 | 0.024616 | 0.024616 | 0.0 | 4.62 Comm | 0.015136 | 0.015136 | 0.015136 | 0.0 | 2.84 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.10 Other | | 0.04383 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19526 ave 19526 max 19526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19526 Ave neighs/atom = 168.328 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 : 1561036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561036 -389.41271 -389.41271 158.55244 103.93427 44.802648 326.92041 -389.41271 0 1561100 -389.4138 -389.4138 -1.8757258 0.98585679 -4.0225346 -2.5904997 -389.4138 0 1561200 -389.41389 -389.41389 -2.1942865 -1.3191658 -2.54855 -2.7151437 -389.41389 0 1561300 -389.41389 -389.41389 0.54424157 0.56705281 0.29411523 0.77155666 -389.41389 0 1561400 -389.41389 -389.41389 -0.018135802 -0.033762762 -0.039622 0.018977358 -389.41389 0 1561500 -389.41389 -389.41389 0.0011908876 -0.00095223178 0.00085001068 0.0036748839 -389.41389 0 1561600 -389.41389 -389.41389 9.2634331e-05 0.0017386799 -0.0011737611 -0.00028701579 -389.41389 0 1561700 -389.41389 -389.41389 5.1606583e-05 5.7909552e-05 3.3816727e-05 6.3093471e-05 -389.41389 0 1561800 -389.41389 -389.41389 -2.7265342e-09 -7.4935226e-08 2.9260858e-07 -2.2585296e-07 -389.41389 0 1561838 -389.41389 -389.41389 3.0453259e-09 2.6923992e-08 2.0204564e-10 -1.799006e-08 -389.41389 0 Loop time of 0.839519 on 1 procs for 802 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 = -389.412706799 -389.413887527 -389.413887527 Force two-norm initial, final = 0.424774 3.95885e-11 Force max component initial, final = 0.393736 3.24335e-11 Final line search alpha, max atom move = 1 3.24335e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70124 | 0.70124 | 0.70124 | 0.0 | 83.53 Neigh | 0.042423 | 0.042423 | 0.042423 | 0.0 | 5.05 Comm | 0.024684 | 0.024684 | 0.024684 | 0.0 | 2.94 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.09 Other | | 0.07024 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 94 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 : 1561838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561838 -389.36958 -389.36958 169.26132 113.64777 41.457229 352.67897 -389.36958 0 1561900 -389.37083 -389.37083 -1.7851513 -2.7332502 -2.3413575 -0.28084636 -389.37083 0 1562000 -389.3709 -389.3709 2.1180283 3.9891623 3.5789742 -1.2140515 -389.3709 0 1562100 -389.3709 -389.3709 0.097566718 0.11901541 0.10554693 0.068137805 -389.3709 0 1562200 -389.3709 -389.3709 0.0015005556 0.023481669 -0.024055716 0.005075713 -389.3709 0 1562300 -389.3709 -389.3709 2.7817126e-05 -4.195743e-05 0.00012932572 -3.9169084e-06 -389.3709 0 1562400 -389.3709 -389.3709 3.5337841e-07 3.6318465e-07 3.1786312e-07 3.7908746e-07 -389.3709 0 1562500 -389.3709 -389.3709 1.3865342e-09 3.9040885e-09 1.6862123e-09 -1.4306981e-09 -389.3709 0 1562579 -389.3709 -389.3709 -4.866052e-10 4.6712619e-10 -6.6966995e-10 -1.2572718e-09 -389.3709 0 Loop time of 0.772182 on 1 procs for 741 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369583482 -389.370897487 -389.370897487 Force two-norm initial, final = 0.456448 2.45266e-12 Force max component initial, final = 0.424866 1.5144e-12 Final line search alpha, max atom move = 1 1.5144e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64679 | 0.64679 | 0.64679 | 0.0 | 83.76 Neigh | 0.03787 | 0.03787 | 0.03787 | 0.0 | 4.90 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 2.90 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.06424 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 79 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 : 1562579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562579 -389.33351 -389.33351 166.9612 110.56077 36.966872 353.35596 -389.33351 0 1562600 -389.33451 -389.33451 39.489432 29.15901 43.699284 45.610003 -389.33451 0 1562700 -389.33474 -389.33474 -2.4614543 5.4750467 -10.116277 -2.7431328 -389.33474 0 1562800 -389.33475 -389.33475 0.029776924 0.13859477 0.064188137 -0.11345214 -389.33475 0 1562900 -389.33475 -389.33475 0.21246273 0.23235808 0.18250943 0.22252068 -389.33475 0 1563000 -389.33475 -389.33475 -9.0623523e-07 -1.1199758e-05 -1.6374555e-05 2.4855608e-05 -389.33475 0 1563100 -389.33475 -389.33475 1.692945e-07 -3.1270617e-06 1.6843131e-06 1.950632e-06 -389.33475 0 1563162 -389.33475 -389.33475 1.6012801e-09 1.9093291e-08 2.3564655e-09 -1.6645916e-08 -389.33475 0 Loop time of 0.603231 on 1 procs for 583 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333508417 -389.334746041 -389.334746041 Force two-norm initial, final = 0.454227 6.63681e-11 Force max component initial, final = 0.425801 2.30128e-11 Final line search alpha, max atom move = 1 2.30128e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50316 | 0.50316 | 0.50316 | 0.0 | 83.41 Neigh | 0.03349 | 0.03349 | 0.03349 | 0.0 | 5.55 Comm | 0.017399 | 0.017399 | 0.017399 | 0.0 | 2.88 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.04849 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1563162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563162 -389.30668 -389.30668 150.62459 91.764844 31.818479 328.29043 -389.30668 0 1563200 -389.30747 -389.30747 21.800711 9.0255281 34.507606 21.868997 -389.30747 0 1563300 -389.30764 -389.30764 -0.64326847 -0.8734587 -1.1834304 0.12708369 -389.30764 0 1563400 -389.30764 -389.30764 -0.26863263 -0.49859883 -0.24172273 -0.06557633 -389.30764 0 1563500 -389.30764 -389.30764 -0.27407243 -0.32934982 -0.28611926 -0.20674821 -389.30764 0 1563600 -389.30764 -389.30764 -0.0063658533 -0.0071762076 -0.0061269533 -0.0057943991 -389.30764 0 1563700 -389.30764 -389.30764 6.6665464e-05 0.00049084168 0.00025246702 -0.0005433123 -389.30764 0 1563800 -389.30764 -389.30764 1.0096038e-06 -8.6389419e-07 1.9178654e-07 3.7009191e-06 -389.30764 0 1563900 -389.30764 -389.30764 -1.0461578e-10 9.1135709e-09 7.5400982e-09 -1.6967516e-08 -389.30764 0 1563999 -389.30764 -389.30764 -9.4934649e-10 1.9679686e-10 -1.1716161e-09 -1.8732202e-09 -389.30764 0 Loop time of 0.847962 on 1 procs for 837 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306678862 -389.307644928 -389.307644928 Force two-norm initial, final = 0.416736 2.9309e-12 Force max component initial, final = 0.395711 2.2576e-12 Final line search alpha, max atom move = 1 2.2576e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72152 | 0.72152 | 0.72152 | 0.0 | 85.09 Neigh | 0.032036 | 0.032036 | 0.032036 | 0.0 | 3.78 Comm | 0.024056 | 0.024056 | 0.024056 | 0.0 | 2.84 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.10 Other | | 0.06938 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1563999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563999 -389.28988 -389.28988 124.2661 60.761066 28.166466 283.87077 -389.28988 0 1564000 -389.28991 -389.28991 -72.383777 -107.85631 -129.95167 20.656647 -389.28991 0 1564100 -389.29048 -389.29048 -5.5105961 -5.8606864 -5.1388481 -5.5322537 -389.29048 0 1564200 -389.29049 -389.29049 -0.76554397 -1.0212731 -0.67531116 -0.60004767 -389.29049 0 1564300 -389.29049 -389.29049 0.0043380842 0.0033753439 0.0046003598 0.0050385489 -389.29049 0 1564338 -389.29049 -389.29049 0.00019434409 0.0003645294 0.00013564119 8.2861675e-05 -389.29049 0 Loop time of 0.388086 on 1 procs for 339 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289877647 -389.290494299 -389.290494299 Force two-norm initial, final = 0.353976 1.28703e-06 Force max component initial, final = 0.342259 4.39596e-07 Final line search alpha, max atom move = 1 4.39596e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30308 | 0.30308 | 0.30308 | 0.0 | 78.10 Neigh | 0.042913 | 0.042913 | 0.042913 | 0.0 | 11.06 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 3.06 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.08 Other | | 0.02981 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 88 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 : 1564338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564338 -389.283 -389.283 92.583434 23.484413 27.415731 226.85016 -389.283 0 1564400 -389.2833 -389.2833 -0.32396969 -1.2580297 0.83494909 -0.54882845 -389.2833 0 1564500 -389.28332 -389.28332 0.55643422 0.12173393 0.9108566 0.63671214 -389.28332 0 1564600 -389.28332 -389.28332 -0.053980755 -0.032329251 -0.10125401 -0.028359005 -389.28332 0 1564700 -389.28332 -389.28332 0.029843369 0.029788918 0.030551995 0.029189194 -389.28332 0 1564800 -389.28332 -389.28332 0.00050812956 -0.007710769 0.0062792846 0.002955873 -389.28332 0 1564900 -389.28332 -389.28332 -2.4877969e-05 -2.3325788e-05 -3.15781e-05 -1.973002e-05 -389.28332 0 1565000 -389.28332 -389.28332 -8.1625662e-07 -7.7680748e-07 -9.3324428e-07 -7.3871811e-07 -389.28332 0 1565100 -389.28332 -389.28332 -2.0327167e-08 -1.2724309e-07 5.4225784e-08 1.2035808e-08 -389.28332 0 1565167 -389.28332 -389.28332 2.5441452e-09 8.3007484e-09 1.2470486e-09 -1.9153613e-09 -389.28332 0 Loop time of 0.822491 on 1 procs for 829 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 = -389.283000309 -389.283316982 -389.283316982 Force two-norm initial, final = 0.278204 1.11324e-11 Force max component initial, final = 0.27357 1.00122e-11 Final line search alpha, max atom move = 1 1.00122e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71939 | 0.71939 | 0.71939 | 0.0 | 87.46 Neigh | 0.010222 | 0.010222 | 0.010222 | 0.0 | 1.24 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 2.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.06958 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1565167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565167 -389.28544 -389.28544 58.264056 -16.085251 28.192481 162.68494 -389.28544 0 1565200 -389.28555 -389.28555 -7.7260908 -2.6550137 -12.308841 -8.2144173 -389.28555 0 1565300 -389.28559 -389.28559 -6.2054094 -5.7310816 -6.3010845 -6.5840622 -389.28559 0 1565400 -389.28559 -389.28559 0.093806141 0.11336373 0.094394749 0.073659939 -389.28559 0 1565500 -389.28559 -389.28559 0.031583265 0.034251592 0.030732911 0.029765293 -389.28559 0 1565600 -389.28559 -389.28559 3.0896552e-06 -3.0526024e-05 1.4830215e-05 2.4964775e-05 -389.28559 0 1565674 -389.28559 -389.28559 1.6232893e-08 1.0342788e-06 -1.2677436e-06 2.8216339e-07 -389.28559 0 Loop time of 0.523027 on 1 procs for 507 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285438542 -389.285585582 -389.285585582 Force two-norm initial, final = 0.20174 2.00903e-09 Force max component initial, final = 0.196222 1.52927e-09 Final line search alpha, max atom move = 1 1.52927e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44287 | 0.44287 | 0.44287 | 0.0 | 84.67 Neigh | 0.021406 | 0.021406 | 0.021406 | 0.0 | 4.09 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 2.85 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.09 Other | | 0.04327 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1565674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565674 -389.29624 -389.29624 24.979335 -52.266016 29.826699 97.377321 -389.29624 0 1565700 -389.29635 -389.29635 -1.8923357 -1.7499171 -2.2117743 -1.7153157 -389.29635 0 1565800 -389.29636 -389.29636 -1.0374801 -0.97163143 -1.012519 -1.1282899 -389.29636 0 1565900 -389.29636 -389.29636 -0.0061465927 -0.01128432 -0.0047854358 -0.0023700226 -389.29636 0 1566000 -389.29636 -389.29636 0.00055378507 5.6706468e-05 0.0003054806 0.0012991682 -389.29636 0 1566012 -389.29636 -389.29636 -0.0004283066 -0.004809609 0.0017911087 0.0017335806 -389.29636 0 Loop time of 0.355081 on 1 procs for 338 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.296238493 -389.296361731 -389.296361731 Force two-norm initial, final = 0.143294 7.62404e-06 Force max component initial, final = 0.117462 5.80249e-06 Final line search alpha, max atom move = 1 5.80249e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30429 | 0.30429 | 0.30429 | 0.0 | 85.70 Neigh | 0.010512 | 0.010512 | 0.010512 | 0.0 | 2.96 Comm | 0.0098014 | 0.0098014 | 0.0098014 | 0.0 | 2.76 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.10 Other | | 0.03006 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1566012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566012 -389.31403 -389.31403 -4.0097269 -80.229713 31.832903 36.367629 -389.31403 0 1566100 -389.31422 -389.31422 -0.068781063 -0.087612645 -0.055757499 -0.062973044 -389.31422 0 1566200 -389.31422 -389.31422 -0.0018577998 -0.0023239698 -0.0013454748 -0.0019039549 -389.31422 0 1566300 -389.31422 -389.31422 -1.9394171e-05 -2.2038292e-05 -1.7196238e-05 -1.8947985e-05 -389.31422 0 1566400 -389.31422 -389.31422 -4.3270167e-08 8.3812369e-08 -1.090375e-08 -2.0271912e-07 -389.31422 0 1566500 -389.31422 -389.31422 -1.314804e-09 -2.353057e-09 -4.0473217e-10 -1.1866229e-09 -389.31422 0 1566570 -389.31422 -389.31422 1.3743614e-09 1.1477774e-09 -2.745825e-11 3.0027649e-09 -389.31422 0 Loop time of 0.551839 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 = -389.314027674 -389.314223891 -389.314223891 Force two-norm initial, final = 0.1239 3.92887e-12 Force max component initial, final = 0.0967806 3.62196e-12 Final line search alpha, max atom move = 1 3.62196e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48685 | 0.48685 | 0.48685 | 0.0 | 88.22 Neigh | 0.0020247 | 0.0020247 | 0.0020247 | 0.0 | 0.37 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 2.70 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.10 Other | | 0.04747 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1566570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566570 -389.33684 -389.33684 -27.221659 -98.276926 33.073324 -16.461376 -389.33684 0 1566600 -389.33712 -389.33712 3.7536938 2.1934823 7.6822299 1.3853693 -389.33712 0 1566700 -389.33712 -389.33712 1.1217494 0.052202743 2.7442527 0.56879274 -389.33712 0 1566800 -389.33712 -389.33712 0.25288358 0.35895506 0.40550464 -0.0058089609 -389.33712 0 1566900 -389.33712 -389.33712 0.35771508 0.78172129 0.24903357 0.042390378 -389.33712 0 1567000 -389.33712 -389.33712 -0.043173534 0.032415509 -0.069891354 -0.092044759 -389.33712 0 1567100 -389.33712 -389.33712 0.00096699591 0.0010445085 0.00057433439 0.0012821448 -389.33712 0 1567200 -389.33712 -389.33712 -1.7330522e-08 -1.7132791e-07 -1.4118274e-07 2.6051909e-07 -389.33712 0 1567300 -389.33712 -389.33712 5.6643851e-07 8.0015341e-07 3.5013881e-07 5.4902332e-07 -389.33712 0 1567351 -389.33712 -389.33712 8.8225466e-08 8.622238e-08 5.1973107e-08 1.2648091e-07 -389.33712 0 Loop time of 0.775333 on 1 procs for 781 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336835083 -389.337123716 -389.337123716 Force two-norm initial, final = 0.139594 1.98548e-10 Force max component initial, final = 0.118548 1.52562e-10 Final line search alpha, max atom move = 1 1.52562e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68197 | 0.68197 | 0.68197 | 0.0 | 87.96 Neigh | 0.005619 | 0.005619 | 0.005619 | 0.0 | 0.72 Comm | 0.020632 | 0.020632 | 0.020632 | 0.0 | 2.66 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.0662 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1567351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567351 -389.36194 -389.36194 -43.422759 -105.75207 33.131596 -57.647808 -389.36194 0 1567400 -389.36227 -389.36227 1.6512856 2.8702394 0.76235472 1.3212626 -389.36227 0 1567500 -389.36227 -389.36227 0.0018701954 0.029791437 -0.022212864 -0.0019679869 -389.36227 0 1567600 -389.36227 -389.36227 -2.7071884e-05 0.00074175782 0.00073918893 -0.0015621624 -389.36227 0 1567700 -389.36227 -389.36227 -7.486628e-05 -0.00014454176 -3.4651975e-05 -4.5405104e-05 -389.36227 0 1567737 -389.36227 -389.36227 4.7915844e-05 4.8024473e-05 4.924001e-05 4.6483049e-05 -389.36227 0 Loop time of 0.364098 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.361939314 -389.362273319 -389.362273319 Force two-norm initial, final = 0.162207 1.03243e-07 Force max component initial, final = 0.127557 5.93808e-08 Final line search alpha, max atom move = 1 5.93808e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32285 | 0.32285 | 0.32285 | 0.0 | 88.67 Neigh | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.23 Comm | 0.009769 | 0.009769 | 0.009769 | 0.0 | 2.68 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.10 Other | | 0.0302 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1567737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567737 -389.3859 -389.3859 -49.908739 -100.45289 32.34255 -81.615876 -389.3859 0 1567800 -389.38619 -389.38619 0.51917396 0.37204299 0.64304526 0.54243363 -389.38619 0 1567900 -389.3862 -389.3862 -0.21874467 -0.4236482 0.080257207 -0.31284301 -389.3862 0 1568000 -389.3862 -389.3862 0.073909089 0.14177189 0.076108844 0.003846528 -389.3862 0 1568100 -389.3862 -389.3862 0.00092081807 0.0028358066 0.0017820502 -0.0018554026 -389.3862 0 1568113 -389.3862 -389.3862 -0.0035997941 -0.00085515174 0.0080117069 -0.017955937 -389.3862 0 Loop time of 0.382622 on 1 procs for 376 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 = -389.385900704 -389.386196595 -389.386196595 Force two-norm initial, final = 0.1697 2.43735e-05 Force max component initial, final = 0.121155 2.16562e-05 Final line search alpha, max atom move = 1 2.16562e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33118 | 0.33118 | 0.33118 | 0.0 | 86.56 Neigh | 0.0085018 | 0.0085018 | 0.0085018 | 0.0 | 2.22 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 2.73 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.09 Other | | 0.03205 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1568113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568113 -389.40479 -389.40479 -45.529699 -83.267277 32.895699 -86.217519 -389.40479 0 1568200 -389.40497 -389.40497 4.3041972 9.3633261 -0.48540802 4.0346735 -389.40497 0 1568300 -389.40497 -389.40497 0.49748647 0.9822014 0.27029997 0.23995804 -389.40497 0 1568400 -389.40497 -389.40497 0.36090246 0.39265764 0.62112821 0.068921524 -389.40497 0 1568500 -389.40497 -389.40497 -0.282041 -0.27543196 -0.25796498 -0.31272605 -389.40497 0 1568600 -389.40497 -389.40497 0.0055498556 0.0045465191 0.0084662633 0.0036367844 -389.40497 0 1568700 -389.40497 -389.40497 -0.0021242316 -0.0018018634 -0.0027728385 -0.0017979928 -389.40497 0 1568800 -389.40497 -389.40497 2.422192e-05 1.3920022e-05 2.9453211e-05 2.9292525e-05 -389.40497 0 1568900 -389.40497 -389.40497 3.3750341e-09 1.0363849e-08 4.6705102e-08 -4.6943849e-08 -389.40497 0 1568955 -389.40497 -389.40497 -5.3333991e-09 7.5632809e-09 -1.6312699e-08 -7.2507793e-09 -389.40497 0 Loop time of 0.845918 on 1 procs for 842 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.40478662 -389.404973586 -389.404973586 Force two-norm initial, final = 0.155159 2.45102e-11 Force max component initial, final = 0.103976 1.96691e-11 Final line search alpha, max atom move = 1 1.96691e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73876 | 0.73876 | 0.73876 | 0.0 | 87.33 Neigh | 0.011201 | 0.011201 | 0.011201 | 0.0 | 1.32 Comm | 0.023271 | 0.023271 | 0.023271 | 0.0 | 2.75 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.09 Other | | 0.07173 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1568955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568955 -389.41452 -389.41452 -30.234949 -57.55172 37.834047 -70.987172 -389.41452 0 1569000 -389.41458 -389.41458 0.75769411 1.0297579 0.50308707 0.74023735 -389.41458 0 1569100 -389.41459 -389.41459 -0.24111063 -0.11124666 -0.33291665 -0.27916858 -389.41459 0 1569200 -389.41459 -389.41459 -0.46580626 -0.073496851 -0.50625982 -0.81766212 -389.41459 0 1569300 -389.41459 -389.41459 -0.025575233 -0.033373312 -0.0074986088 -0.035853777 -389.41459 0 1569388 -389.41459 -389.41459 -3.3909816e-05 3.6766902e-05 -0.00034440655 0.0002059102 -389.41459 0 Loop time of 0.431315 on 1 procs for 433 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414523779 -389.41458793 -389.41458793 Force two-norm initial, final = 0.12079 1.89231e-06 Force max component initial, final = 0.0856018 4.15253e-07 Final line search alpha, max atom move = 1 4.15253e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37603 | 0.37603 | 0.37603 | 0.0 | 87.18 Neigh | 0.0066242 | 0.0066242 | 0.0066242 | 0.0 | 1.54 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 2.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.10 Other | | 0.03617 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1569388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569388 -389.4114 -389.4114 -6.0672846 -29.714856 47.972076 -36.459074 -389.4114 0 1569400 -389.41141 -389.41141 6.2204557 7.0668309 6.9728738 4.6216624 -389.41141 0 1569500 -389.41142 -389.41142 0.44392083 0.59211123 0.57754164 0.16210962 -389.41142 0 1569600 -389.41142 -389.41142 0.12114217 0.016691785 0.18351075 0.16322398 -389.41142 0 1569700 -389.41142 -389.41142 0.064560408 0.02950762 0.023653817 0.14051979 -389.41142 0 1569800 -389.41142 -389.41142 -0.00011020735 -0.00037178016 -0.00024958157 0.00029073968 -389.41142 0 1569900 -389.41142 -389.41142 0.00088357551 0.00098114434 0.00075022517 0.00091935703 -389.41142 0 1570000 -389.41142 -389.41142 -1.1049647e-08 2.1873382e-07 -7.3385682e-08 -1.7849708e-07 -389.41142 0 1570100 -389.41142 -389.41142 -2.6018079e-09 -1.0240064e-08 6.8369495e-09 -4.4023086e-09 -389.41142 0 1570172 -389.41142 -389.41142 -6.5972438e-09 -8.5227214e-09 -8.2661973e-09 -3.0028128e-09 -389.41142 0 Loop time of 0.751157 on 1 procs for 784 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 = -389.411400091 -389.411415496 -389.411415496 Force two-norm initial, final = 0.0817844 1.6538e-11 Force max component initial, final = 0.0578453 1.02772e-11 Final line search alpha, max atom move = 1 1.02772e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66382 | 0.66382 | 0.66382 | 0.0 | 88.37 Neigh | 0.0042536 | 0.0042536 | 0.0042536 | 0.0 | 0.57 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.64 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.10 Other | | 0.06231 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1570172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570172 -389.39263 -389.39263 23.828668 -7.3087516 62.980265 15.814492 -389.39263 0 1570200 -389.39278 -389.39278 -1.4496641 1.2136553 -5.695865 0.13321743 -389.39278 0 1570300 -389.39278 -389.39278 0.21164471 -0.050597773 0.43185443 0.25367747 -389.39278 0 1570400 -389.39278 -389.39278 0.089801371 0.070605483 0.16010874 0.038689893 -389.39278 0 1570500 -389.39278 -389.39278 0.022229809 0.0208919 0.025291393 0.020506134 -389.39278 0 1570600 -389.39278 -389.39278 -0.0080065653 -0.0078340869 -0.0061515706 -0.010034038 -389.39278 0 1570700 -389.39278 -389.39278 3.2387658e-06 -2.699589e-05 -0.00013863112 0.00017534331 -389.39278 0 1570800 -389.39278 -389.39278 1.8831455e-08 1.6426371e-08 5.5740136e-08 -1.5672142e-08 -389.39278 0 1570900 -389.39278 -389.39278 5.0212536e-09 1.0055005e-08 1.375229e-08 -8.7435341e-09 -389.39278 0 1570921 -389.39278 -389.39278 -1.7906172e-08 -1.6620692e-08 -1.7656067e-08 -1.9441756e-08 -389.39278 0 Loop time of 0.776151 on 1 procs for 749 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392634307 -389.392780236 -389.392780236 Force two-norm initial, final = 0.0898101 3.77197e-11 Force max component initial, final = 0.0759416 2.34438e-11 Final line search alpha, max atom move = 1 2.34438e-11 Iterations, force evaluations = 749 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6855 | 0.6855 | 0.6855 | 0.0 | 88.32 Neigh | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.20 Comm | 0.020704 | 0.020704 | 0.020704 | 0.0 | 2.67 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.10 Other | | 0.06741 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1570921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570921 -389.35695 -389.35695 58.401441 8.5897608 81.771174 84.84339 -389.35695 0 1571000 -389.35752 -389.35752 0.21201808 0.0096399318 0.26050818 0.36590612 -389.35752 0 1571100 -389.35752 -389.35752 -0.13898784 -0.083033827 -0.1956862 -0.1382435 -389.35752 0 1571200 -389.35752 -389.35752 0.015660722 0.013959474 0.017550698 0.015471995 -389.35752 0 1571300 -389.35752 -389.35752 1.6930134e-05 -0.00045002259 -0.00024949493 0.00075030793 -389.35752 0 1571400 -389.35752 -389.35752 -1.6931321e-08 -5.7054033e-07 3.7159654e-08 4.8258671e-07 -389.35752 0 1571439 -389.35752 -389.35752 -9.505677e-09 -1.1282144e-08 -7.6382579e-09 -9.5966289e-09 -389.35752 0 Loop time of 0.51051 on 1 procs for 518 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356947158 -389.357519153 -389.357519153 Force two-norm initial, final = 0.163168 2.10459e-11 Force max component initial, final = 0.102309 1.36074e-11 Final line search alpha, max atom move = 1 1.36074e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43963 | 0.43963 | 0.43963 | 0.0 | 86.12 Neigh | 0.014024 | 0.014024 | 0.014024 | 0.0 | 2.75 Comm | 0.014127 | 0.014127 | 0.014127 | 0.0 | 2.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.04216 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1571439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571439 -389.3051 -389.3051 101.8448 30.45431 102.95361 172.12648 -389.3051 0 1571500 -389.30652 -389.30652 17.704001 18.369626 12.564275 22.178102 -389.30652 0 1571600 -389.30654 -389.30654 -0.70592878 0.26287534 -1.5766398 -0.80402186 -389.30654 0 1571700 -389.30654 -389.30654 -0.35347872 0.094515006 -0.52649962 -0.62845156 -389.30654 0 1571800 -389.30654 -389.30654 -0.74030523 -0.95724743 -0.65773243 -0.60593585 -389.30654 0 1571900 -389.30654 -389.30654 0.1162135 0.20669557 0.044115791 0.097829133 -389.30654 0 1572000 -389.30654 -389.30654 0.027186098 0.06819446 -0.0097512337 0.023115068 -389.30654 0 1572100 -389.30654 -389.30654 0.0017433529 0.0014354468 0.0022274437 0.0015671683 -389.30654 0 1572200 -389.30654 -389.30654 1.754294e-06 -3.2720093e-06 -3.9871799e-05 4.840669e-05 -389.30654 0 1572300 -389.30654 -389.30654 2.1943685e-09 -3.9149301e-08 1.142501e-07 -6.8517698e-08 -389.30654 0 1572400 -389.30654 -389.30654 2.8540393e-10 -4.2963968e-09 -9.7219854e-09 1.4874594e-08 -389.30654 0 1572402 -389.30654 -389.30654 4.9454728e-09 5.4579994e-09 4.9630168e-09 4.4154022e-09 -389.30654 0 Loop time of 0.992131 on 1 procs for 963 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305103612 -389.306538847 -389.306538847 Force two-norm initial, final = 0.271803 1.10637e-11 Force max component initial, final = 0.207584 6.58456e-12 Final line search alpha, max atom move = 1 6.58456e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86303 | 0.86303 | 0.86303 | 0.0 | 86.99 Neigh | 0.01606 | 0.01606 | 0.01606 | 0.0 | 1.62 Comm | 0.027442 | 0.027442 | 0.027442 | 0.0 | 2.77 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.09 Other | | 0.08448 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1572402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572402 -389.24041 -389.24041 155.85774 69.603496 124.36057 273.60915 -389.24041 0 1572500 -389.24324 -389.24324 2.7464697 4.6767757 4.5300409 -0.96740762 -389.24324 0 1572600 -389.24328 -389.24328 0.077569654 0.17353951 -0.053526965 0.11269642 -389.24328 0 1572700 -389.24328 -389.24328 -0.0001810356 -0.0018259755 0.0035601211 -0.0022772524 -389.24328 0 1572800 -389.24328 -389.24328 0.00077011073 0.00144811 0.00014063119 0.00072159095 -389.24328 0 1572900 -389.24328 -389.24328 6.560915e-08 8.675195e-08 1.037821e-07 6.2933961e-09 -389.24328 0 1572921 -389.24328 -389.24328 -3.1633288e-08 -6.1291352e-08 -2.6945587e-08 -6.6629237e-09 -389.24328 0 Loop time of 0.563955 on 1 procs for 519 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 = -389.240408455 -389.243281101 -389.243281101 Force two-norm initial, final = 0.404091 8.27813e-11 Force max component initial, final = 0.330041 7.39693e-11 Final line search alpha, max atom move = 1 7.39693e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46438 | 0.46438 | 0.46438 | 0.0 | 82.34 Neigh | 0.037916 | 0.037916 | 0.037916 | 0.0 | 6.72 Comm | 0.016378 | 0.016378 | 0.016378 | 0.0 | 2.90 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.10 Other | | 0.04462 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 85 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 : 1572921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572921 -389.16904 -389.16904 215.58398 123.47098 142.92952 380.35143 -389.16904 0 1573000 -389.1739 -389.1739 -15.759412 30.945077 -43.00387 -35.219442 -389.1739 0 1573100 -389.17395 -389.17395 -0.42543522 0.29409646 -1.0435892 -0.52681295 -389.17395 0 1573200 -389.17396 -389.17396 -0.0021825144 -0.0097810338 0.0049916126 -0.0017581219 -389.17396 0 1573300 -389.17396 -389.17396 6.4205412e-06 0.00014391229 3.7337727e-05 -0.00016198839 -389.17396 0 1573400 -389.17396 -389.17396 2.1285233e-06 2.6566358e-05 -1.3092039e-05 -7.0887493e-06 -389.17396 0 1573500 -389.17396 -389.17396 -3.9280035e-10 -1.9905489e-09 1.4518562e-11 7.9762933e-10 -389.17396 0 1573528 -389.17396 -389.17396 -5.8153709e-09 -3.6714533e-09 -1.1984569e-08 -1.7900907e-09 -389.17396 0 Loop time of 0.630039 on 1 procs for 607 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16904289 -389.173955418 -389.173955418 Force two-norm initial, final = 0.547593 1.86774e-11 Force max component initial, final = 0.458954 1.44664e-11 Final line search alpha, max atom move = 1 1.44664e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52992 | 0.52992 | 0.52992 | 0.0 | 84.11 Neigh | 0.030897 | 0.030897 | 0.030897 | 0.0 | 4.90 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 2.86 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.05048 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 69 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 : 1573528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573528 -389.09966 -389.09966 274.35112 187.20327 155.08511 480.76499 -389.09966 0 1573600 -389.10671 -389.10671 -6.2604511 -8.590094 17.090754 -27.282013 -389.10671 0 1573700 -389.107 -389.107 -3.4831105 -4.8941329 -4.5987685 -0.95642989 -389.107 0 1573800 -389.107 -389.107 -0.88737852 -1.9693552 0.072067948 -0.76484836 -389.107 0 1573900 -389.107 -389.107 3.5064241 3.9259739 5.099873 1.4934254 -389.107 0 1574000 -389.107 -389.107 0.321661 0.70941848 0.054185108 0.20137941 -389.107 0 1574100 -389.107 -389.107 0.47152526 0.60424091 0.45841283 0.35192203 -389.107 0 1574200 -389.107 -389.107 0.14421444 0.15340867 -0.059695067 0.3389297 -389.107 0 1574300 -389.107 -389.107 -0.58144685 -0.53881024 -0.69064924 -0.51488108 -389.107 0 1574400 -389.107 -389.107 -0.0028714926 -0.0024700515 -0.0033794231 -0.0027650033 -389.107 0 1574500 -389.107 -389.107 -0.0015776988 -0.0018330173 -0.0013219349 -0.0015781443 -389.107 0 1574600 -389.107 -389.107 -1.0993052e-05 2.188413e-05 -2.603444e-05 -2.8828844e-05 -389.107 0 1574700 -389.107 -389.107 -2.3429638e-08 -2.0237554e-08 -2.1966917e-08 -2.8084443e-08 -389.107 0 1574800 -389.107 -389.107 -1.4459668e-08 -2.3508322e-09 -2.0157925e-08 -2.0870246e-08 -389.107 0 1574829 -389.107 -389.107 1.5694546e-09 7.0330596e-09 8.3376918e-09 -1.0662388e-08 -389.107 0 Loop time of 1.31643 on 1 procs for 1301 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099658091 -389.107001434 -389.107001434 Force two-norm initial, final = 0.686718 1.95066e-11 Force max component initial, final = 0.580407 1.28721e-11 Final line search alpha, max atom move = 1 1.28721e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 85.65 Neigh | 0.042586 | 0.042586 | 0.042586 | 0.0 | 3.23 Comm | 0.036311 | 0.036311 | 0.036311 | 0.0 | 2.76 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.09 Other | | 0.1086 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 97 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 : 1574829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574829 -389.04189 -389.04189 323.61406 253.14561 157.36386 560.33272 -389.04189 0 1574900 -389.05124 -389.05124 -22.607832 -50.690439 1.9252324 -19.058288 -389.05124 0 1575000 -389.05142 -389.05142 2.5462248 5.554343 3.0315539 -0.94722263 -389.05142 0 1575100 -389.05143 -389.05143 1.890252 3.0284487 -0.14887689 2.7911842 -389.05143 0 1575200 -389.05143 -389.05143 -0.063372099 -0.097997103 -0.027907267 -0.064211926 -389.05143 0 1575300 -389.05143 -389.05143 0.010308794 0.0097932667 0.012569081 0.0085640338 -389.05143 0 1575400 -389.05143 -389.05143 -0.0019436329 -0.0016799961 -0.0072989687 0.0031480661 -389.05143 0 1575500 -389.05143 -389.05143 0.00010096582 4.9786514e-05 0.00070437574 -0.00045126478 -389.05143 0 1575600 -389.05143 -389.05143 2.2072715e-05 1.0586209e-05 5.9214065e-05 -3.5821293e-06 -389.05143 0 1575631 -389.05143 -389.05143 -8.2484456e-09 3.82234e-07 -2.3523763e-07 -1.7174171e-07 -389.05143 0 Loop time of 0.806659 on 1 procs for 802 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 = -389.041890562 -389.051427399 -389.051427399 Force two-norm initial, final = 0.801779 7.67144e-10 Force max component initial, final = 0.676919 4.6216e-10 Final line search alpha, max atom move = 1 4.6216e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67872 | 0.67872 | 0.67872 | 0.0 | 84.14 Neigh | 0.039584 | 0.039584 | 0.039584 | 0.0 | 4.91 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.09 Other | | 0.0644 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 87 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 : 1575631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575631 -389.00353 -389.00353 353.14615 309.06517 147.63552 602.73775 -389.00353 0 1575700 -389.01362 -389.01362 5.3331505 -0.11521744 10.04739 6.067279 -389.01362 0 1575800 -389.01399 -389.01399 4.2614084 3.1204235 6.9486333 2.7151685 -389.01399 0 1575900 -389.01399 -389.01399 1.1176873 2.636821 -0.052704239 0.76894529 -389.01399 0 1576000 -389.01399 -389.01399 0.07443329 -0.093512885 0.2908746 0.025938158 -389.01399 0 1576100 -389.01399 -389.01399 0.020515831 0.066121842 -0.01730779 0.012733441 -389.01399 0 1576200 -389.01399 -389.01399 6.956896e-05 -0.00035793242 0.00079951207 -0.00023287277 -389.01399 0 1576300 -389.01399 -389.01399 3.685064e-06 5.3821043e-06 1.8082501e-06 3.8648375e-06 -389.01399 0 1576400 -389.01399 -389.01399 -4.2898259e-07 -6.1680204e-07 -6.2948129e-07 -4.0664431e-08 -389.01399 0 1576495 -389.01399 -389.01399 -2.9685754e-09 -4.1478112e-09 -1.8274055e-09 -2.9305094e-09 -389.01399 0 Loop time of 0.894551 on 1 procs for 864 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 = -389.003525209 -389.013994801 -389.013994801 Force two-norm initial, final = 0.869479 6.94498e-12 Force max component initial, final = 0.728749 5.01915e-12 Final line search alpha, max atom move = 1 5.01915e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74422 | 0.74422 | 0.74422 | 0.0 | 83.20 Neigh | 0.051662 | 0.051662 | 0.051662 | 0.0 | 5.78 Comm | 0.026138 | 0.026138 | 0.026138 | 0.0 | 2.92 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.09 Other | | 0.07154 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 115 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 : 1576495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576495 -388.98707 -388.98707 354.47096 340.88575 126.8221 595.70503 -388.98707 0 1576500 -388.99198 -388.99198 -275.96663 -198.11673 -389.82413 -239.95901 -388.99198 0 1576600 -388.99645 -388.99645 22.908953 18.394951 -0.65163609 50.983545 -388.99645 0 1576700 -388.99649 -388.99649 4.9480392 5.3253699 5.2543244 4.2644232 -388.99649 0 1576800 -388.99649 -388.99649 -0.15344099 0.10056781 -0.39783883 -0.16305195 -388.99649 0 1576850 -388.99649 -388.99649 0.0013409309 -0.0020592898 0.0027858127 0.0032962698 -388.99649 0 Loop time of 0.420753 on 1 procs for 355 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.987067659 -388.996494276 -388.996494276 Force two-norm initial, final = 0.870365 1.35049e-05 Force max component initial, final = 0.720901 3.98904e-06 Final line search alpha, max atom move = 1 3.98904e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3372 | 0.3372 | 0.3372 | 0.0 | 80.14 Neigh | 0.036039 | 0.036039 | 0.036039 | 0.0 | 8.57 Comm | 0.01285 | 0.01285 | 0.01285 | 0.0 | 3.05 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.10 Other | | 0.03418 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1576850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576850 -388.98852 -388.98852 326.70388 340.69078 99.455943 539.96493 -388.98852 0 1576900 -388.99503 -388.99503 -33.294118 -7.2828794 -64.032319 -28.567157 -388.99503 0 1577000 -388.99544 -388.99544 -0.50030403 -0.46383623 -0.50646295 -0.53061291 -388.99544 0 1577100 -388.99545 -388.99545 1.0652259 0.9717491 1.8616469 0.36228176 -388.99545 0 1577200 -388.99545 -388.99545 0.51574603 0.35484204 0.91087271 0.28152334 -388.99545 0 1577300 -388.99545 -388.99545 -0.025587118 0.18591866 -0.19000357 -0.072676443 -388.99545 0 1577347 -388.99545 -388.99545 -0.00015641682 -0.0070310233 0.01451394 -0.0079521669 -388.99545 0 Loop time of 0.511208 on 1 procs for 497 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988518495 -388.99544708 -388.99544708 Force two-norm initial, final = 0.802216 2.44955e-05 Force max component initial, final = 0.65402 1.75965e-05 Final line search alpha, max atom move = 1 1.75965e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42271 | 0.42271 | 0.42271 | 0.0 | 82.69 Neigh | 0.0319 | 0.0319 | 0.0319 | 0.0 | 6.24 Comm | 0.015039 | 0.015039 | 0.015039 | 0.0 | 2.94 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.09 Other | | 0.04095 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1577347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577347 -389.00032 -389.00032 276.3673 309.49029 70.714834 448.89678 -389.00032 0 1577400 -389.00432 -389.00432 2.0037867 1.1874903 4.5703474 0.25352251 -389.00432 0 1577500 -389.00451 -389.00451 -1.8940118 11.150352 -7.9583075 -8.8740797 -389.00451 0 1577600 -389.00455 -389.00455 0.060426706 0.15257489 0.18943201 -0.16072678 -389.00455 0 1577700 -389.00456 -389.00456 0.054517007 -0.47612509 0.15961785 0.48005827 -389.00456 0 1577800 -389.00456 -389.00456 0.015158782 -6.6703983e-05 0.012895675 0.032647376 -389.00456 0 1577900 -389.00456 -389.00456 0.0016652597 0.0031710646 -0.0077016743 0.0095263888 -389.00456 0 1578000 -389.00456 -389.00456 0.0014583012 0.0017972103 0.00056677156 0.0020109218 -389.00456 0 1578100 -389.00456 -389.00456 2.3081049e-06 3.4903978e-06 2.028081e-06 1.4058358e-06 -389.00456 0 1578200 -389.00456 -389.00456 -1.1661216e-09 -3.184673e-09 -7.3517243e-10 4.2148052e-10 -389.00456 0 1578275 -389.00456 -389.00456 -1.1509891e-09 -3.5279961e-09 3.9472611e-09 -3.8722324e-09 -389.00456 0 Loop time of 0.969953 on 1 procs for 928 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000318883 -389.004556444 -389.004556444 Force two-norm initial, final = 0.680389 1.01833e-11 Force max component initial, final = 0.544122 4.78832e-12 Final line search alpha, max atom move = 1 4.78832e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79757 | 0.79757 | 0.79757 | 0.0 | 82.23 Neigh | 0.06636 | 0.06636 | 0.06636 | 0.0 | 6.84 Comm | 0.028495 | 0.028495 | 0.028495 | 0.0 | 2.94 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.09 Other | | 0.07647 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 141 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578275 -389.01527 -389.01527 211.57964 253.54906 43.480477 337.70939 -389.01527 0 1578300 -389.01708 -389.01708 42.775029 100.44205 -20.364301 48.247343 -389.01708 0 1578400 -389.01742 -389.01742 -7.0181786 -7.5943502 -7.0932892 -6.3668965 -389.01742 0 1578500 -389.01742 -389.01742 -2.2277594 -3.7615552 1.6437923 -4.5655154 -389.01742 0 1578600 -389.01742 -389.01742 -0.81436773 -1.0585579 -0.27539567 -1.1091496 -389.01742 0 1578700 -389.01743 -389.01743 0.12941875 0.096496815 0.18874046 0.10301898 -389.01743 0 1578800 -389.01743 -389.01743 0.06277928 0.0030635359 0.13484789 0.050426418 -389.01743 0 1578900 -389.01743 -389.01743 0.15943774 0.35074071 0.026227663 0.10134483 -389.01743 0 1579000 -389.01743 -389.01743 -0.19939539 -0.24474559 -0.12775989 -0.22568071 -389.01743 0 1579100 -389.01743 -389.01743 -7.6171798e-06 0.00077642641 -0.00011754675 -0.0006817312 -389.01743 0 1579200 -389.01743 -389.01743 -5.537854e-06 -4.4459035e-06 -1.6228098e-05 4.0604393e-06 -389.01743 0 1579300 -389.01743 -389.01743 6.9590381e-08 3.9262531e-08 4.4967788e-07 -2.8016926e-07 -389.01743 0 1579400 -389.01743 -389.01743 -3.5560047e-08 -5.117536e-08 3.1296894e-08 -8.6801675e-08 -389.01743 0 1579490 -389.01743 -389.01743 -1.2815048e-08 -2.9146352e-08 2.3604905e-08 -3.2903697e-08 -389.01743 0 Loop time of 1.2319 on 1 procs for 1215 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015266383 -389.017425445 -389.017425445 Force two-norm initial, final = 0.524192 6.08538e-11 Force max component initial, final = 0.409582 3.99071e-11 Final line search alpha, max atom move = 1 3.99071e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0608 | 1.0608 | 1.0608 | 0.0 | 86.11 Neigh | 0.03251 | 0.03251 | 0.03251 | 0.0 | 2.64 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 2.76 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.10 Other | | 0.1032 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 72 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 : 1579490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579490 -389.02813 -389.02813 140.54362 181.98432 18.84678 220.79977 -389.02813 0 1579500 -389.02874 -389.02874 -96.346136 -87.868471 -122.7983 -78.371638 -389.02874 0 1579600 -389.02898 -389.02898 0.33605675 -0.96307488 0.38045478 1.5907904 -389.02898 0 1579700 -389.02898 -389.02898 1.5702264 2.1037009 1.0811218 1.5258564 -389.02898 0 1579800 -389.02899 -389.02899 1.3413824 1.199937 1.2079447 1.6162654 -389.02899 0 1579900 -389.02899 -389.02899 0.00028779134 0.0073501877 -0.029107515 0.022620701 -389.02899 0 1580000 -389.02899 -389.02899 8.611533e-05 -0.00035940797 0.00024662262 0.00037113134 -389.02899 0 1580100 -389.02899 -389.02899 9.2501264e-06 1.004552e-06 1.3567107e-05 1.317872e-05 -389.02899 0 1580200 -389.02899 -389.02899 -2.896921e-08 -5.6915953e-08 -2.9929955e-09 -2.6998681e-08 -389.02899 0 1580300 -389.02899 -389.02899 3.4195903e-08 3.6808378e-08 2.4379735e-08 4.1399595e-08 -389.02899 0 1580372 -389.02899 -389.02899 1.0366726e-09 -5.2111922e-09 1.0761208e-08 -2.4399982e-09 -389.02899 0 Loop time of 0.91333 on 1 procs for 882 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02812656 -389.028986112 -389.028986112 Force two-norm initial, final = 0.35348 1.8383e-11 Force max component initial, final = 0.267899 1.30616e-11 Final line search alpha, max atom move = 1 1.30616e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78394 | 0.78394 | 0.78394 | 0.0 | 85.83 Neigh | 0.027968 | 0.027968 | 0.027968 | 0.0 | 3.06 Comm | 0.025302 | 0.025302 | 0.025302 | 0.0 | 2.77 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.10 Other | | 0.07501 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19382 ave 19382 max 19382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19382 Ave neighs/atom = 167.086 Neighbor list builds = 62 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 : 1580372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580372 -389.03569 -389.03569 68.801965 103.36611 -3.028221 106.06801 -389.03569 0 1580400 -389.03586 -389.03586 -4.3451001 -3.3941735 -4.5552834 -5.0858434 -389.03586 0 1580500 -389.03589 -389.03589 -0.95880207 -0.98442744 -0.61604053 -1.2759382 -389.03589 0 1580600 -389.03589 -389.03589 -0.0028977345 0.22242926 0.16443322 -0.39555568 -389.03589 0 1580700 -389.03589 -389.03589 0.090708046 0.10025487 0.0048306147 0.16703866 -389.03589 0 1580800 -389.03589 -389.03589 0.066748115 0.060072468 0.11049278 0.029679099 -389.03589 0 1580900 -389.03589 -389.03589 -0.0001626179 0.00043263915 -0.00024073848 -0.00067975437 -389.03589 0 1580941 -389.03589 -389.03589 -9.4221094e-07 3.1850075e-07 -8.2068787e-06 5.0617451e-06 -389.03589 0 Loop time of 0.58081 on 1 procs for 569 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035693545 -389.035886943 -389.035886943 Force two-norm initial, final = 0.182195 1.50326e-08 Force max component initial, final = 0.128725 9.96194e-09 Final line search alpha, max atom move = 1 9.96194e-09 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50203 | 0.50203 | 0.50203 | 0.0 | 86.44 Neigh | 0.013172 | 0.013172 | 0.013172 | 0.0 | 2.27 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 2.75 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.04896 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1580941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580941 -389.03642 -389.03642 -0.58889759 23.862702 -22.899776 -2.7296189 -389.03642 0 1581000 -389.03642 -389.03642 -0.089980979 0.068045915 -0.0089259024 -0.32906295 -389.03642 0 1581050 -389.03642 -389.03642 0.016480025 0.007602182 0.0010213607 0.040816534 -389.03642 0 Loop time of 0.106167 on 1 procs for 109 steps with 116 atoms 101.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036416042 -389.036417312 -389.036417312 Force two-norm initial, final = 0.0402915 5.45027e-05 Force max component initial, final = 0.0289635 4.95414e-05 Final line search alpha, max atom move = 1 4.95414e-05 Iterations, force evaluations = 109 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094047 | 0.094047 | 0.094047 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 2.70 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.09 Other | | 0.009141 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19393 ave 19393 max 19393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19393 Ave neighs/atom = 167.181 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 : 1581050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581050 -389.03021 -389.03021 -68.789167 -55.44543 -42.409155 -108.51292 -389.03021 0 1581100 -389.03041 -389.03041 -0.43101649 -1.7620469 -4.3962428 4.8652402 -389.03041 0 1581200 -389.03042 -389.03042 0.17117209 0.054008579 0.078756723 0.38075098 -389.03042 0 1581300 -389.03042 -389.03042 -0.036521789 0.13978284 0.10908319 -0.3584314 -389.03042 0 1581400 -389.03042 -389.03042 -0.19490975 -0.13908327 -0.19196526 -0.25368073 -389.03042 0 1581500 -389.03042 -389.03042 -9.2296094e-05 0.001072793 -0.0019611794 0.00061149818 -389.03042 0 1581600 -389.03042 -389.03042 0.00037081894 0.00083150575 -0.00027512874 0.00055607981 -389.03042 0 1581635 -389.03042 -389.03042 7.3417297e-06 5.4984348e-06 1.1089621e-05 5.4371334e-06 -389.03042 0 Loop time of 0.597002 on 1 procs for 585 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 = -389.030214556 -389.030420532 -389.030420532 Force two-norm initial, final = 0.159575 2.85816e-08 Force max component initial, final = 0.131708 1.34584e-08 Final line search alpha, max atom move = 1 1.34584e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51095 | 0.51095 | 0.51095 | 0.0 | 85.59 Neigh | 0.016795 | 0.016795 | 0.016795 | 0.0 | 2.81 Comm | 0.017518 | 0.017518 | 0.017518 | 0.0 | 2.93 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.10 Other | | 0.05106 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 1581635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581635 -389.01844 -389.01844 -136.73833 -133.56733 -62.787934 -213.85971 -389.01844 0 1581700 -389.01925 -389.01925 -0.41652963 -3.8022788 14.578532 -12.025842 -389.01925 0 1581800 -389.01928 -389.01928 0.22713 -0.37052695 0.84720227 0.20471468 -389.01928 0 1581900 -389.01929 -389.01929 0.10752384 0.34128825 0.29083847 -0.3095552 -389.01929 0 1582000 -389.01929 -389.01929 -0.008559813 0.018043121 -0.038823577 -0.0048989827 -389.01929 0 1582100 -389.01929 -389.01929 -0.0002607079 1.4647812e-05 0.00034086905 -0.0011376406 -389.01929 0 1582200 -389.01929 -389.01929 -0.00041497323 -0.00041259529 -0.00036474767 -0.00046757675 -389.01929 0 1582300 -389.01929 -389.01929 -6.1937321e-06 6.7084278e-06 2.996439e-05 -5.5254015e-05 -389.01929 0 1582400 -389.01929 -389.01929 9.258771e-08 3.0274614e-06 -5.4279382e-06 2.6782399e-06 -389.01929 0 1582418 -389.01929 -389.01929 1.3375155e-07 9.6670909e-08 1.1441297e-07 1.9017078e-07 -389.01929 0 Loop time of 0.780612 on 1 procs for 783 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.018439413 -389.01928513 -389.01928513 Force two-norm initial, final = 0.321123 3.13233e-10 Force max component initial, final = 0.259541 2.30789e-10 Final line search alpha, max atom move = 1 2.30789e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66955 | 0.66955 | 0.66955 | 0.0 | 85.77 Neigh | 0.022252 | 0.022252 | 0.022252 | 0.0 | 2.85 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 2.81 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.06591 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 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 : 1582418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582418 -389.00401 -389.00401 -203.92864 -206.94803 -84.39134 -320.44654 -389.00401 0 1582500 -389.00602 -389.00602 8.3618487 12.267706 6.8228326 5.9950072 -389.00602 0 1582600 -389.00607 -389.00607 -0.63823921 -0.40192538 -0.73821347 -0.77457876 -389.00607 0 1582700 -389.00608 -389.00608 -0.0058993148 -0.019723075 -0.042291488 0.044316619 -389.00608 0 1582800 -389.00608 -389.00608 -0.00014909064 -0.0084742175 0.015680548 -0.0076536024 -389.00608 0 1582900 -389.00608 -389.00608 1.5771396e-05 7.3650868e-05 -8.0355104e-05 5.4018424e-05 -389.00608 0 1583000 -389.00608 -389.00608 -1.0135514e-06 -1.3838853e-06 3.8826718e-07 -2.0450362e-06 -389.00608 0 1583100 -389.00608 -389.00608 -4.3660913e-09 -3.603846e-09 -8.8678853e-09 -6.2654246e-10 -389.00608 0 1583101 -389.00608 -389.00608 2.6362914e-09 3.2530836e-09 -7.5311208e-10 5.4089026e-09 -389.00608 0 Loop time of 0.69757 on 1 procs for 683 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 = -389.004014361 -389.00607615 -389.00607615 Force two-norm initial, final = 0.482858 8.52608e-12 Force max component initial, final = 0.388798 6.5625e-12 Final line search alpha, max atom move = 1 6.5625e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59476 | 0.59476 | 0.59476 | 0.0 | 85.26 Neigh | 0.022025 | 0.022025 | 0.022025 | 0.0 | 3.16 Comm | 0.020114 | 0.020114 | 0.020114 | 0.0 | 2.88 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.10 Other | | 0.05983 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 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 : 1583101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583101 -388.99174 -388.99174 -270.17719 -271.85192 -107.91084 -430.76881 -388.99174 0 1583200 -388.99581 -388.99581 0.2058231 8.8128743 -5.3454739 -2.8499311 -388.99581 0 1583300 -388.99584 -388.99584 1.4271441 1.1940271 -0.053446427 3.1408515 -388.99584 0 1583400 -388.99584 -388.99584 0.036003249 -0.52114706 0.43218504 0.19697177 -388.99584 0 1583500 -388.99584 -388.99584 0.0069392096 -0.0027069172 0.0071624291 0.016362117 -388.99584 0 1583523 -388.99584 -388.99584 -0.0020725945 -0.001445854 -0.0018230723 -0.0029488573 -388.99584 0 Loop time of 0.44767 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 = -388.991739949 -388.995838381 -388.995838381 Force two-norm initial, final = 0.643854 7.13008e-06 Force max component initial, final = 0.52244 3.57634e-06 Final line search alpha, max atom move = 1 3.57634e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35723 | 0.35723 | 0.35723 | 0.0 | 79.80 Neigh | 0.040426 | 0.040426 | 0.040426 | 0.0 | 9.03 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 3.10 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.09 Other | | 0.03563 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 86 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 : 1583523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583523 -388.98861 -388.98861 -334.53689 -324.45077 -134.09965 -545.06024 -388.98861 0 1583600 -388.9956 -388.9956 -24.578536 -21.691671 -59.469636 7.4256988 -388.9956 0 1583700 -388.99577 -388.99577 -1.4437154 -1.1900298 -1.555505 -1.5856114 -388.99577 0 1583800 -388.99577 -388.99577 -3.1016229 -2.4845225 -1.2051777 -5.6151684 -388.99577 0 1583900 -388.99578 -388.99578 0.013575411 0.47614002 0.045584582 -0.48099837 -388.99578 0 1584000 -388.99578 -388.99578 -0.075934161 -0.076899183 -0.078489316 -0.072413985 -388.99578 0 1584060 -388.99578 -388.99578 -0.00088756433 0.009151353 -0.0063377109 -0.005476335 -388.99578 0 Loop time of 0.554605 on 1 procs for 537 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98860916 -388.995775577 -388.995775577 Force two-norm initial, final = 0.80233 1.62004e-05 Force max component initial, final = 0.660663 1.10847e-05 Final line search alpha, max atom move = 1 1.10847e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45369 | 0.45369 | 0.45369 | 0.0 | 81.80 Neigh | 0.03808 | 0.03808 | 0.03808 | 0.0 | 6.87 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 2.95 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.09 Other | | 0.04588 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 89 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 : 1584060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584060 -389.00351 -389.00351 -389.70481 -356.30686 -160.36059 -652.44698 -389.00351 0 1584100 -389.01245 -389.01245 96.079701 37.053763 156.27221 94.913127 -389.01245 0 1584200 -389.01427 -389.01427 -5.4574391 -3.1543367 -13.193168 -0.024813175 -389.01427 0 1584300 -389.01431 -389.01431 0.060327549 -0.24791982 0.45814777 -0.029245304 -389.01431 0 1584400 -389.01431 -389.01431 0.53134145 1.7727292 1.0772038 -1.2559086 -389.01431 0 1584500 -389.01431 -389.01431 0.00064515564 -0.0042163571 0.001969737 0.004182087 -389.01431 0 1584600 -389.01431 -389.01431 -0.002069463 -0.0008954627 -0.0035858524 -0.0017270739 -389.01431 0 1584700 -389.01431 -389.01431 -7.8419731e-07 7.474098e-06 -1.9395265e-05 9.568575e-06 -389.01431 0 1584800 -389.01431 -389.01431 -5.2713499e-06 -5.6359178e-06 -5.0708942e-06 -5.1072375e-06 -389.01431 0 1584900 -389.01431 -389.01431 -4.762087e-09 -5.3201097e-09 -5.0238324e-09 -3.9423191e-09 -389.01431 0 1584925 -389.01431 -389.01431 2.0095109e-09 1.0385268e-09 4.2357933e-10 4.5664267e-09 -389.01431 0 Loop time of 0.879901 on 1 procs for 865 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 = -389.003506197 -389.014311275 -389.014311275 Force two-norm initial, final = 0.942173 7.03568e-12 Force max component initial, final = 0.790185 5.53058e-12 Final line search alpha, max atom move = 1 5.53058e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73253 | 0.73253 | 0.73253 | 0.0 | 83.25 Neigh | 0.04895 | 0.04895 | 0.04895 | 0.0 | 5.56 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.92 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.09 Other | | 0.07168 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 106 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 : 1584925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584925 -389.04439 -389.04439 -423.17238 -356.09509 -181.05707 -732.36499 -389.04439 0 1585000 -389.05715 -389.05715 -29.652213 -28.027937 -16.66133 -44.267372 -389.05715 0 1585100 -389.05776 -389.05776 -1.4283062 -9.3400037 -4.1064597 9.1615448 -389.05776 0 1585200 -389.0578 -389.0578 0.52029369 0.6356343 0.47036735 0.45487942 -389.0578 0 1585300 -389.0578 -389.0578 -0.084877342 -0.74847521 0.23915821 0.25468497 -389.0578 0 1585400 -389.0578 -389.0578 -0.0035686286 -0.056362822 0.055912901 -0.010255964 -389.0578 0 1585500 -389.0578 -389.0578 -0.01408468 -0.010491448 -0.014730236 -0.017032356 -389.0578 0 1585600 -389.0578 -389.0578 -0.0021086097 -0.0011733381 -0.0022278319 -0.0029246591 -389.0578 0 1585700 -389.0578 -389.0578 7.6913141e-07 5.4450639e-06 1.2190074e-06 -4.356677e-06 -389.0578 0 1585762 -389.0578 -389.0578 1.01964e-06 1.456147e-06 6.8963121e-07 9.1314194e-07 -389.0578 0 Loop time of 0.883399 on 1 procs for 837 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044393012 -389.057797687 -389.057797687 Force two-norm initial, final = 1.03495 2.31442e-09 Force max component initial, final = 0.886078 1.75986e-09 Final line search alpha, max atom move = 1 1.75986e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71756 | 0.71756 | 0.71756 | 0.0 | 81.23 Neigh | 0.06791 | 0.06791 | 0.06791 | 0.0 | 7.69 Comm | 0.026546 | 0.026546 | 0.026546 | 0.0 | 3.00 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.09 Other | | 0.07042 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 144 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 : 1585762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585762 -389.11294 -389.11294 -424.09018 -319.78935 -189.57788 -762.90332 -389.11294 0 1585800 -389.12419 -389.12419 -9.0296586 -7.5636541 -17.054346 -2.4709754 -389.12419 0 1585900 -389.1262 -389.1262 -0.57936538 4.0911694 -23.29541 17.466145 -389.1262 0 1586000 -389.12632 -389.12632 -2.1810505 -1.2412434 -2.3195279 -2.9823802 -389.12632 0 1586100 -389.12632 -389.12632 -0.64779555 -1.5711382 -0.040889998 -0.33135844 -389.12632 0 1586200 -389.12632 -389.12632 0.32838832 0.42053337 0.22522259 0.339409 -389.12632 0 1586300 -389.12632 -389.12632 0.010667348 0.0078543797 0.010911504 0.013236159 -389.12632 0 1586322 -389.12632 -389.12632 0.001610674 -0.00012306085 0.0011339847 0.0038210983 -389.12632 0 Loop time of 0.61066 on 1 procs for 560 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.112944364 -389.126323081 -389.126323081 Force two-norm initial, final = 1.0543 5.04885e-06 Force max component initial, final = 0.922009 4.6186e-06 Final line search alpha, max atom move = 1 4.6186e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48445 | 0.48445 | 0.48445 | 0.0 | 79.33 Neigh | 0.057939 | 0.057939 | 0.057939 | 0.0 | 9.49 Comm | 0.019011 | 0.019011 | 0.019011 | 0.0 | 3.11 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.08 Other | | 0.04866 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586322 -389.20177 -389.20177 -392.71327 -258.7652 -182.56695 -736.80764 -389.20177 0 1586400 -389.21251 -389.21251 -8.6550096 -8.1671594 31.086762 -48.884632 -389.21251 0 1586500 -389.21279 -389.21279 0.76621065 -2.1313094 3.4368429 0.99309845 -389.21279 0 1586600 -389.2128 -389.2128 -1.7059066 -1.9756011 -1.6178415 -1.5242772 -389.2128 0 1586700 -389.2128 -389.2128 -0.0089713763 -0.017153193 -0.011933379 0.0021724431 -389.2128 0 1586800 -389.2128 -389.2128 -0.028604356 -0.024042238 -0.024495693 -0.037275137 -389.2128 0 1586900 -389.2128 -389.2128 2.8146933e-05 -0.0314826 0.010627158 0.020939883 -389.2128 0 1586946 -389.2128 -389.2128 0.00079912647 0.031708968 -0.029118483 -0.00019310615 -389.2128 0 Loop time of 0.663115 on 1 procs for 624 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 = -389.201772891 -389.212804541 -389.212804541 Force two-norm initial, final = 0.997257 5.61912e-05 Force max component initial, final = 0.889547 3.82426e-05 Final line search alpha, max atom move = 1 3.82426e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53034 | 0.53034 | 0.53034 | 0.0 | 79.98 Neigh | 0.058978 | 0.058978 | 0.058978 | 0.0 | 8.89 Comm | 0.020409 | 0.020409 | 0.020409 | 0.0 | 3.08 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.09 Other | | 0.05264 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586946 -389.29832 -389.29832 -340.45181 -193.20001 -162.24124 -665.91418 -389.29832 0 1587000 -389.3053 -389.3053 5.1061151 13.394496 14.096218 -12.172368 -389.3053 0 1587100 -389.30617 -389.30617 18.782892 18.417596 18.692795 19.238286 -389.30617 0 1587200 -389.30619 -389.30619 -0.23110282 -0.14624386 0.1250907 -0.67215529 -389.30619 0 1587300 -389.30619 -389.30619 0.0020816133 0.020489138 -0.0018342898 -0.012410008 -389.30619 0 1587400 -389.30619 -389.30619 -0.00014463327 -0.00014284559 -0.0001483707 -0.00014268352 -389.30619 0 1587500 -389.30619 -389.30619 -9.8845697e-08 -8.1311326e-08 -7.3178504e-08 -1.4204726e-07 -389.30619 0 1587600 -389.30619 -389.30619 8.9480396e-09 8.4423844e-09 1.0484175e-08 7.9175592e-09 -389.30619 0 1587653 -389.30619 -389.30619 1.4721956e-09 4.4904092e-09 9.0830233e-09 -9.1568457e-09 -389.30619 0 Loop time of 0.772408 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 = -389.298320902 -389.306193574 -389.306193574 Force two-norm initial, final = 0.885574 1.65564e-11 Force max component initial, final = 0.803261 1.10478e-11 Final line search alpha, max atom move = 1 1.10478e-11 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60065 | 0.60065 | 0.60065 | 0.0 | 77.76 Neigh | 0.085572 | 0.085572 | 0.085572 | 0.0 | 11.08 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 3.23 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.09 Other | | 0.06041 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 189 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587653 -389.39032 -389.39032 -280.81789 -140.14791 -133.50768 -568.79807 -389.39032 0 1587700 -389.39495 -389.39495 -38.939059 -107.16723 0.38720042 -10.037147 -389.39495 0 1587800 -389.39534 -389.39534 1.1164669 0.26427418 1.9415065 1.14362 -389.39534 0 1587900 -389.39534 -389.39534 -0.19392388 0.34709446 -0.87081941 -0.058046705 -389.39534 0 1588000 -389.39534 -389.39534 -0.0070327691 -0.043792887 0.0056152143 0.017079366 -389.39534 0 1588083 -389.39534 -389.39534 -0.0026225927 -0.002553 -0.0046924442 -0.00062233386 -389.39534 0 Loop time of 0.434419 on 1 procs for 430 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 = -389.390315789 -389.395339358 -389.395339358 Force two-norm initial, final = 0.746347 6.49569e-06 Force max component initial, final = 0.685656 5.65363e-06 Final line search alpha, max atom move = 1 5.65363e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35221 | 0.35221 | 0.35221 | 0.0 | 81.08 Neigh | 0.034059 | 0.034059 | 0.034059 | 0.0 | 7.84 Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 3.07 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.09 Other | | 0.03437 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1588083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588083 -389.46846 -389.46846 -223.20228 -108.10637 -101.12201 -460.37846 -389.46846 0 1588100 -389.47069 -389.47069 -9.2508506 -17.221665 -21.874547 11.343661 -389.47069 0 1588200 -389.47131 -389.47131 11.950766 14.928866 20.71475 0.20868244 -389.47131 0 1588300 -389.47133 -389.47133 0.79660484 0.2903861 1.1609742 0.9384542 -389.47133 0 1588400 -389.47133 -389.47133 0.88447242 0.19823612 1.4159482 1.039233 -389.47133 0 1588500 -389.47133 -389.47133 0.040922004 -0.14142517 0.49005008 -0.2258589 -389.47133 0 1588600 -389.47133 -389.47133 -0.0022208521 -0.0024244607 -0.0025612872 -0.0016768084 -389.47133 0 1588700 -389.47133 -389.47133 -2.1195848e-05 -2.0835425e-05 -2.1447179e-05 -2.1304939e-05 -389.47133 0 1588800 -389.47133 -389.47133 -7.7222539e-09 -3.2293412e-07 1.3859015e-07 1.611772e-07 -389.47133 0 1588900 -389.47133 -389.47133 9.7340929e-09 9.980605e-09 1.0775963e-08 8.4457108e-09 -389.47133 0 1588998 -389.47133 -389.47133 2.7620515e-09 3.1170679e-09 5.5368024e-09 -3.6771588e-10 -389.47133 0 Loop time of 0.948476 on 1 procs for 915 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468458093 -389.47133361 -389.47133361 Force two-norm initial, final = 0.599131 1.67813e-11 Force max component initial, final = 0.554687 6.66842e-12 Final line search alpha, max atom move = 1 6.66842e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79296 | 0.79296 | 0.79296 | 0.0 | 83.60 Neigh | 0.046217 | 0.046217 | 0.046217 | 0.0 | 4.87 Comm | 0.028312 | 0.028312 | 0.028312 | 0.0 | 2.98 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.10 Other | | 0.07989 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588998 -389.52685 -389.52685 -168.14396 -91.73161 -68.163375 -344.53689 -389.52685 0 1589000 -389.52693 -389.52693 -21.219583 -36.283607 -41.382195 14.007054 -389.52693 0 1589100 -389.52823 -389.52823 7.6756143 7.6148537 5.673348 9.7386411 -389.52823 0 1589200 -389.52825 -389.52825 0.61531206 0.58170398 0.85577268 0.40845953 -389.52825 0 1589300 -389.52825 -389.52825 -0.99474693 -1.5809135 -0.60303913 -0.80028816 -389.52825 0 1589400 -389.52825 -389.52825 -0.040065045 -0.054453156 0.021161433 -0.086903413 -389.52825 0 1589500 -389.52825 -389.52825 -0.0010121416 -0.00097994406 -0.001147475 -0.00090900587 -389.52825 0 1589600 -389.52825 -389.52825 -2.4227015e-05 -2.9680296e-05 -2.6336787e-05 -1.6663962e-05 -389.52825 0 1589700 -389.52825 -389.52825 4.2962808e-08 1.6952787e-07 1.115342e-08 -5.1792862e-08 -389.52825 0 1589800 -389.52825 -389.52825 -2.6956986e-08 -1.2344171e-08 -2.7400543e-08 -4.1126244e-08 -389.52825 0 1589857 -389.52825 -389.52825 -1.2957027e-09 3.3930362e-09 -2.002865e-09 -5.2772794e-09 -389.52825 0 Loop time of 0.875545 on 1 procs for 859 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 = -389.526847067 -389.528251963 -389.528251963 Force two-norm initial, final = 0.447971 1.00505e-11 Force max component initial, final = 0.414966 6.35691e-12 Final line search alpha, max atom move = 1 6.35691e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72525 | 0.72525 | 0.72525 | 0.0 | 82.83 Neigh | 0.051447 | 0.051447 | 0.051447 | 0.0 | 5.88 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 2.98 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.10 Other | | 0.07173 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 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 : 1589857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589857 -389.56252 -389.56252 -111.76347 -75.179629 -36.535599 -223.5752 -389.56252 0 1589900 -389.56299 -389.56299 -1.8484374 -0.38760974 -2.6264076 -2.5312949 -389.56299 0 1590000 -389.56301 -389.56301 -2.764776 -1.6433131 -3.4273958 -3.2236192 -389.56301 0 1590100 -389.56301 -389.56301 -3.8236517 -5.8294174 -2.7428517 -2.8986861 -389.56301 0 1590200 -389.56302 -389.56302 -2.0154563 -2.6187023 -2.1324709 -1.2951957 -389.56302 0 1590300 -389.56302 -389.56302 0.9211272 1.1048099 1.0440685 0.61450328 -389.56302 0 1590400 -389.56302 -389.56302 0.53472148 0.41796043 0.61547365 0.57073038 -389.56302 0 1590500 -389.56302 -389.56302 0.038451997 0.089232102 -0.02454118 0.050665069 -389.56302 0 1590600 -389.56302 -389.56302 0.0014289107 -0.021031592 -0.016912045 0.042230369 -389.56302 0 1590700 -389.56302 -389.56302 -0.00026033805 0.0068413372 0.00024498991 -0.0078673413 -389.56302 0 1590800 -389.56302 -389.56302 4.1255175e-07 -1.4650526e-05 -3.5237396e-06 1.9411921e-05 -389.56302 0 1590900 -389.56302 -389.56302 -1.2760736e-06 2.1689622e-05 -1.4714e-06 -2.4046443e-05 -389.56302 0 1590999 -389.56302 -389.56302 1.9357086e-08 1.4171519e-08 2.8220933e-08 1.5678806e-08 -389.56302 0 Loop time of 1.1387 on 1 procs for 1142 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.56251528 -389.563022754 -389.563022754 Force two-norm initial, final = 0.29299 5.85644e-11 Force max component initial, final = 0.26921 3.3974e-11 Final line search alpha, max atom move = 1 3.3974e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98614 | 0.98614 | 0.98614 | 0.0 | 86.60 Neigh | 0.021246 | 0.021246 | 0.021246 | 0.0 | 1.87 Comm | 0.03184 | 0.03184 | 0.03184 | 0.0 | 2.80 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.10 Other | | 0.09812 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1590999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590999 -389.57508 -389.57508 -51.668657 -46.620683 -7.5946496 -100.79064 -389.57508 0 1591000 -389.57509 -389.57509 16.97411 20.253669 45.642032 -14.97337 -389.57509 0 1591100 -389.57516 -389.57516 0.33777262 0.25666296 0.33976897 0.41688594 -389.57516 0 1591200 -389.57516 -389.57516 0.044224333 -0.093725115 0.14094473 0.08545339 -389.57516 0 1591300 -389.57516 -389.57516 0.0058665951 0.0039783028 0.0066644242 0.0069570583 -389.57516 0 1591400 -389.57516 -389.57516 9.6592489e-05 0.00016481363 0.00018943206 -6.4468225e-05 -389.57516 0 1591436 -389.57516 -389.57516 1.0395338e-08 -8.4465179e-08 1.5029614e-07 -3.464495e-08 -389.57516 0 Loop time of 0.423037 on 1 procs for 437 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 = -389.575083603 -389.57516194 -389.57516194 Force two-norm initial, final = 0.135373 4.47394e-10 Force max component initial, final = 0.121344 1.80924e-10 Final line search alpha, max atom move = 1 1.80924e-10 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36652 | 0.36652 | 0.36652 | 0.0 | 86.64 Neigh | 0.0083232 | 0.0083232 | 0.0083232 | 0.0 | 1.97 Comm | 0.011691 | 0.011691 | 0.011691 | 0.0 | 2.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.04 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.10 Other | | 0.03591 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1591436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591436 -389.56645 -389.56645 7.2806429 -10.914531 16.475078 16.281381 -389.56645 0 1591500 -389.56647 -389.56647 -0.51480955 -0.58926374 -0.54068091 -0.41448402 -389.56647 0 1591600 -389.56647 -389.56647 -0.2159718 -0.17438918 -0.24833349 -0.22519272 -389.56647 0 1591700 -389.56647 -389.56647 -0.14295596 -0.091015226 -0.18976976 -0.14808289 -389.56647 0 1591800 -389.56647 -389.56647 0.10277221 0.062898992 0.16648073 0.078936895 -389.56647 0 1591900 -389.56647 -389.56647 -0.00022129814 0.00017297435 -0.00030090419 -0.00053596459 -389.56647 0 1592000 -389.56647 -389.56647 -0.00034894303 -0.00034948655 -0.00036548366 -0.00033185887 -389.56647 0 1592100 -389.56647 -389.56647 -8.6085463e-06 -1.2522773e-05 -7.4252061e-06 -5.87766e-06 -389.56647 0 1592200 -389.56647 -389.56647 2.9659476e-09 -3.2224024e-07 3.6046696e-07 -2.9328877e-08 -389.56647 0 1592300 -389.56647 -389.56647 1.362115e-08 2.0213265e-08 6.8198987e-09 1.3830288e-08 -389.56647 0 1592400 -389.56647 -389.56647 -5.9413081e-09 -5.7596139e-09 -6.181905e-09 -5.8824054e-09 -389.56647 0 1592500 -389.56647 -389.56647 4.6675855e-09 1.0454362e-08 1.277731e-09 2.2706632e-09 -389.56647 0 1592550 -389.56647 -389.56647 -4.9786451e-11 5.0079834e-10 2.6020069e-10 -9.1035838e-10 -389.56647 0 Loop time of 1.07639 on 1 procs for 1114 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 = -389.566448388 -389.566466693 -389.566466693 Force two-norm initial, final = 0.0345933 2.764e-12 Force max component initial, final = 0.0198333 1.09592e-12 Final line search alpha, max atom move = 1 1.09592e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94906 | 0.94906 | 0.94906 | 0.0 | 88.17 Neigh | 0.0047729 | 0.0047729 | 0.0047729 | 0.0 | 0.44 Comm | 0.029084 | 0.029084 | 0.029084 | 0.0 | 2.70 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.10 Other | | 0.09211 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1592550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592550 -389.54039 -389.54039 60.495337 25.804943 33.788503 121.89256 -389.54039 0 1592600 -389.54059 -389.54059 0.92184947 1.4880688 0.36083594 0.91664368 -389.54059 0 1592700 -389.5406 -389.5406 1.1152433 1.2465267 0.95786142 1.1413416 -389.5406 0 1592800 -389.5406 -389.5406 0.027945664 0.030191814 0.026174182 0.027470997 -389.5406 0 1592900 -389.5406 -389.5406 1.7626419e-05 1.6287424e-05 1.3320159e-05 2.3271674e-05 -389.5406 0 1593000 -389.5406 -389.5406 -2.8022357e-07 -2.99262e-07 -2.8342825e-07 -2.5798046e-07 -389.5406 0 1593100 -389.5406 -389.5406 -2.0526951e-09 1.9268826e-08 -1.3844087e-08 -1.1582824e-08 -389.5406 0 1593133 -389.5406 -389.5406 -8.9567228e-09 -1.6628096e-08 -1.0651294e-08 4.0922145e-10 -389.5406 0 Loop time of 0.538245 on 1 procs for 583 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 = -389.540386367 -389.540599846 -389.540599846 Force two-norm initial, final = 0.161226 2.40599e-11 Force max component initial, final = 0.146741 2.002e-11 Final line search alpha, max atom move = 1 2.002e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46413 | 0.46413 | 0.46413 | 0.0 | 86.23 Neigh | 0.014775 | 0.014775 | 0.014775 | 0.0 | 2.74 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 2.77 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.04374 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 36 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 : 1593133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593133 -389.50195 -389.50195 104.58529 59.014414 43.209394 211.53207 -389.50195 0 1593200 -389.50248 -389.50248 4.3648345 3.2458955 7.2996268 2.5489811 -389.50248 0 1593300 -389.5025 -389.5025 0.1189755 0.36715412 0.54128744 -0.55151504 -389.5025 0 1593400 -389.5025 -389.5025 -0.0027555417 0.020856491 -0.056811777 0.027688661 -389.5025 0 1593500 -389.5025 -389.5025 0.24841219 0.22247894 0.34559239 0.17716523 -389.5025 0 1593600 -389.5025 -389.5025 0.00088936717 0.0056898086 -0.00090468033 -0.0021170268 -389.5025 0 1593642 -389.5025 -389.5025 1.7813444e-05 0.00092194562 -0.00022745357 -0.00064105172 -389.5025 0 Loop time of 0.501098 on 1 procs for 509 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.501949521 -389.502498131 -389.502498131 Force two-norm initial, final = 0.276883 1.46397e-06 Force max component initial, final = 0.254675 1.11016e-06 Final line search alpha, max atom move = 1 1.11016e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41505 | 0.41505 | 0.41505 | 0.0 | 82.83 Neigh | 0.031182 | 0.031182 | 0.031182 | 0.0 | 6.22 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 2.96 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.09 Other | | 0.03952 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1593642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593642 -389.53845 -389.53845 -97.607221 -38.675618 -57.277215 -196.86883 -389.53845 0 1593700 -389.53893 -389.53893 0.14929489 1.3576376 -1.2188082 0.30905524 -389.53893 0 1593800 -389.53895 -389.53895 0.65921874 0.0070815766 0.69638303 1.2741916 -389.53895 0 1593900 -389.53895 -389.53895 0.58528868 -0.12367364 1.55703 0.32250966 -389.53895 0 1594000 -389.53895 -389.53895 -1.347004 -1.2865553 -1.3573796 -1.3970771 -389.53895 0 1594100 -389.53895 -389.53895 -0.046035643 -0.082276386 -0.063827143 0.0079965995 -389.53895 0 1594200 -389.53895 -389.53895 -0.0022048608 0.01567484 -0.011578932 -0.01071049 -389.53895 0 1594300 -389.53895 -389.53895 -9.7513715e-05 -0.00040136713 0.00077177784 -0.00066295186 -389.53895 0 1594400 -389.53895 -389.53895 -5.4294291e-05 -6.3055022e-05 -5.7999083e-05 -4.1828768e-05 -389.53895 0 1594500 -389.53895 -389.53895 5.5984405e-08 1.0072328e-07 -2.0234577e-07 2.6957571e-07 -389.53895 0 1594528 -389.53895 -389.53895 1.4874186e-07 1.8733297e-07 7.9958851e-08 1.7893376e-07 -389.53895 0 Loop time of 0.878197 on 1 procs for 886 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 = -389.538450579 -389.538948286 -389.538948286 Force two-norm initial, final = 0.258698 3.29106e-10 Force max component initial, final = 0.237058 2.25536e-10 Final line search alpha, max atom move = 1 2.25536e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75036 | 0.75036 | 0.75036 | 0.0 | 85.44 Neigh | 0.029236 | 0.029236 | 0.029236 | 0.0 | 3.33 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 2.81 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.11 Other | | 0.07281 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1594528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594528 -389.49566 -389.49566 134.40903 78.722918 52.965849 271.53833 -389.49566 0 1594600 -389.49641 -389.49641 -9.1053188 -6.6461872 -1.1822602 -19.487509 -389.49641 0 1594700 -389.49643 -389.49643 -2.4008085 -3.449455 -0.066389163 -3.6865812 -389.49643 0 1594800 -389.49643 -389.49643 -1.1678643 0.51968713 -2.4996669 -1.5236131 -389.49643 0 1594900 -389.49643 -389.49643 -4.3456169 -6.0636345 -5.2837245 -1.6894917 -389.49643 0 1595000 -389.49643 -389.49643 0.04370682 0.032262061 -0.062366353 0.16122475 -389.49643 0 1595100 -389.49643 -389.49643 0.0035551931 -0.036643239 0.0059743634 0.041334455 -389.49643 0 1595200 -389.49643 -389.49643 0.0022043134 -0.002864654 0.0049348089 0.0045427852 -389.49643 0 1595254 -389.49643 -389.49643 0.0001412057 -0.0047728033 -0.0082279094 0.01342433 -389.49643 0 Loop time of 0.723664 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 = energy tolerance Energy initial, next-to-last, final = -389.495655451 -389.49643206 -389.49643206 Force two-norm initial, final = 0.35338 1.98943e-05 Force max component initial, final = 0.326924 1.61609e-05 Final line search alpha, max atom move = 1 1.61609e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60045 | 0.60045 | 0.60045 | 0.0 | 82.97 Neigh | 0.043661 | 0.043661 | 0.043661 | 0.0 | 6.03 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 2.93 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.09 Other | | 0.05756 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 Neighbor list builds = 93 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 : 1595254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595254 -389.45057 -389.45057 156.68515 96.775498 51.445391 321.83456 -389.45057 0 1595300 -389.45156 -389.45156 2.8185332 2.8228805 4.0661067 1.5666126 -389.45156 0 1595400 -389.45162 -389.45162 3.090025 1.1741135 3.3199109 4.7760505 -389.45162 0 1595500 -389.45162 -389.45162 1.0675539 1.2918171 1.3183473 0.59249721 -389.45162 0 1595600 -389.45162 -389.45162 1.009059 1.1107109 1.336177 0.58028917 -389.45162 0 1595700 -389.45163 -389.45163 -0.030346154 0.26327484 0.079605997 -0.4339193 -389.45163 0 1595800 -389.45163 -389.45163 0.046175169 0.065103502 0.11579741 -0.042375408 -389.45163 0 1595900 -389.45163 -389.45163 -0.019753756 -0.01699951 -0.026272171 -0.015989587 -389.45163 0 1596000 -389.45163 -389.45163 -2.6361495e-05 -4.1706477e-06 -0.00010387669 2.8962848e-05 -389.45163 0 1596100 -389.45163 -389.45163 1.1553669e-07 9.3635176e-08 8.1566261e-08 1.7140862e-07 -389.45163 0 1596107 -389.45163 -389.45163 1.5128031e-08 1.9224271e-09 1.7842023e-07 -1.3495856e-07 -389.45163 0 Loop time of 0.870523 on 1 procs for 853 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 = -389.45057164 -389.451625468 -389.451625468 Force two-norm initial, final = 0.416603 3.22263e-10 Force max component initial, final = 0.387555 2.1494e-10 Final line search alpha, max atom move = 1 2.1494e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7394 | 0.7394 | 0.7394 | 0.0 | 84.94 Neigh | 0.03128 | 0.03128 | 0.03128 | 0.0 | 3.59 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 2.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.10 Other | | 0.07379 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1596107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596107 -389.40812 -389.40812 167.00806 105.00035 47.025304 348.99852 -389.40812 0 1596200 -389.40931 -389.40931 -4.083409 -7.1244308 0.50622816 -5.6320243 -389.40931 0 1596300 -389.40931 -389.40931 -0.17541333 -0.25499108 -0.10087362 -0.1703753 -389.40931 0 1596400 -389.40931 -389.40931 0.060209142 0.072789292 0.055745692 0.052092443 -389.40931 0 1596500 -389.40931 -389.40931 0.015745326 0.015368379 0.014819411 0.017048189 -389.40931 0 1596600 -389.40931 -389.40931 1.6488007e-07 1.6926052e-07 2.1695272e-07 1.0842697e-07 -389.40931 0 1596700 -389.40931 -389.40931 1.05811e-10 5.271294e-09 5.2612714e-09 -1.0215132e-08 -389.40931 0 1596764 -389.40931 -389.40931 -4.3061449e-09 -3.8023936e-09 -4.2090151e-09 -4.9070259e-09 -389.40931 0 Loop time of 0.678293 on 1 procs for 657 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408120701 -389.409313369 -389.409313369 Force two-norm initial, final = 0.449188 1.00961e-11 Force max component initial, final = 0.420367 5.90965e-12 Final line search alpha, max atom move = 1 5.90965e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57262 | 0.57262 | 0.57262 | 0.0 | 84.42 Neigh | 0.031227 | 0.031227 | 0.031227 | 0.0 | 4.60 Comm | 0.019184 | 0.019184 | 0.019184 | 0.0 | 2.83 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.10 Other | | 0.05451 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1596764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596764 -389.37205 -389.37205 164.51812 100.87489 40.986309 351.69316 -389.37205 0 1596800 -389.37305 -389.37305 0.16510962 12.533285 -13.819916 1.7819596 -389.37305 0 1596900 -389.37318 -389.37318 0.94467112 -5.6202635 10.758029 -2.3037525 -389.37318 0 1597000 -389.37319 -389.37319 0.58748182 0.72669842 0.83349051 0.20225654 -389.37319 0 1597100 -389.37319 -389.37319 0.23626459 0.14911337 0.33779806 0.22188234 -389.37319 0 1597200 -389.37319 -389.37319 -0.41322965 -0.45420089 -0.47922717 -0.3062609 -389.37319 0 1597300 -389.37319 -389.37319 0.03751997 0.071885834 -0.010194521 0.050868597 -389.37319 0 1597400 -389.37319 -389.37319 0.0061017587 0.051455783 0.0059755902 -0.039126098 -389.37319 0 1597500 -389.37319 -389.37319 -5.9190259e-05 -0.0014282845 0.0020179854 -0.00076727167 -389.37319 0 1597600 -389.37319 -389.37319 -7.3062177e-06 -7.5211787e-06 -7.0986333e-06 -7.298841e-06 -389.37319 0 1597700 -389.37319 -389.37319 -7.9443039e-10 -5.3032994e-09 -2.9542607e-10 3.2154343e-09 -389.37319 0 1597704 -389.37319 -389.37319 -2.7178413e-09 -1.7150613e-09 8.0799836e-09 -1.4518446e-08 -389.37319 0 Loop time of 0.873607 on 1 procs for 940 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372047388 -389.373190386 -389.373190386 Force two-norm initial, final = 0.448931 2.45647e-11 Force max component initial, final = 0.423726 1.74895e-11 Final line search alpha, max atom move = 1 1.74895e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74776 | 0.74776 | 0.74776 | 0.0 | 85.59 Neigh | 0.030041 | 0.030041 | 0.030041 | 0.0 | 3.44 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 2.82 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.10 Other | | 0.07015 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1597704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597704 -389.34466 -389.34466 148.69757 82.255566 34.123448 329.7137 -389.34466 0 1597800 -389.34553 -389.34553 -6.4748975 -4.8796438 -4.7003087 -9.8447398 -389.34553 0 1597900 -389.34555 -389.34555 -2.5546217 -3.792356 -2.4864377 -1.3850714 -389.34555 0 1598000 -389.34556 -389.34556 -4.3919279 -1.9678428 -4.3650104 -6.8429305 -389.34556 0 1598100 -389.34557 -389.34557 -0.77578573 -0.46183953 -1.1230858 -0.74243184 -389.34557 0 1598200 -389.34557 -389.34557 -0.021674983 -0.05099384 0.015424554 -0.029455662 -389.34557 0 1598300 -389.34557 -389.34557 -0.0013671036 -0.0040642775 0.001772667 -0.0018097004 -389.34557 0 1598343 -389.34557 -389.34557 0.00090174277 0.0011221035 0.0006530005 0.00093012432 -389.34557 0 Loop time of 0.621498 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 = -389.344656212 -389.345572791 -389.345572791 Force two-norm initial, final = 0.4154 2.25555e-06 Force max component initial, final = 0.397354 1.35259e-06 Final line search alpha, max atom move = 1 1.35259e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51469 | 0.51469 | 0.51469 | 0.0 | 82.81 Neigh | 0.038747 | 0.038747 | 0.038747 | 0.0 | 6.23 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 2.96 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.049 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 90 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 : 1598343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598343 -389.32691 -389.32691 124.72997 54.243266 29.877916 290.06873 -389.32691 0 1598400 -389.32748 -389.32748 -5.2705589 -32.677776 -2.2826222 19.148721 -389.32748 0 1598500 -389.32752 -389.32752 -0.58866823 0.11508394 -1.832479 -0.048609656 -389.32752 0 1598600 -389.32752 -389.32752 2.4521559 2.479427 1.8469901 3.0300505 -389.32752 0 1598700 -389.32752 -389.32752 0.15142736 -0.49760685 -1.4824573 2.4343462 -389.32752 0 1598800 -389.32752 -389.32752 -0.036788848 -0.0093463227 -0.045557872 -0.05546235 -389.32752 0 1598900 -389.32752 -389.32752 -0.0017859528 -0.023603335 -0.002356457 0.020601934 -389.32752 0 1598913 -389.32752 -389.32752 0.010241928 0.015777269 0.010092687 0.0048558264 -389.32752 0 Loop time of 0.563337 on 1 procs for 570 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326906933 -389.327523367 -389.327523367 Force two-norm initial, final = 0.359818 2.46187e-05 Force max component initial, final = 0.349664 1.90227e-05 Final line search alpha, max atom move = 1 1.90227e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46667 | 0.46667 | 0.46667 | 0.0 | 82.84 Neigh | 0.034251 | 0.034251 | 0.034251 | 0.0 | 6.08 Comm | 0.016279 | 0.016279 | 0.016279 | 0.0 | 2.89 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.09 Other | | 0.0455 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1598913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598913 -389.31886 -389.31886 95.849426 20.880361 28.650738 238.01718 -389.31886 0 1599000 -389.31919 -389.31919 -0.041860637 -0.12352023 0.19010575 -0.19216744 -389.31919 0 1599100 -389.3192 -389.3192 -0.15718733 0.5096601 -0.22573554 -0.75548657 -389.3192 0 1599200 -389.3192 -389.3192 -0.080870836 -0.054947207 -0.10814638 -0.079518918 -389.3192 0 1599300 -389.3192 -389.3192 -0.0022973624 -0.0022226177 -0.0024628428 -0.0022066269 -389.3192 0 1599400 -389.3192 -389.3192 -1.0735212e-07 8.2152506e-07 9.6529436e-07 -2.1088758e-06 -389.3192 0 1599500 -389.3192 -389.3192 4.5011471e-09 6.5426451e-09 2.0139703e-09 4.946826e-09 -389.3192 0 1599546 -389.3192 -389.3192 -2.2463823e-08 -3.2884602e-08 -9.6257079e-09 -2.4881158e-08 -389.3192 0 Loop time of 0.624704 on 1 procs for 633 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31885527 -389.319200332 -389.319200332 Force two-norm initial, final = 0.291409 5.12727e-11 Force max component initial, final = 0.28698 3.96571e-11 Final line search alpha, max atom move = 1 3.96571e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53769 | 0.53769 | 0.53769 | 0.0 | 86.07 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 2.81 Comm | 0.017239 | 0.017239 | 0.017239 | 0.0 | 2.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.09 Other | | 0.05153 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1599546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599546 -389.31994 -389.31994 64.30162 -14.579612 28.904339 178.58013 -389.31994 0 1599600 -389.3201 -389.3201 -2.4027949 -3.1125737 -4.7980813 0.70227022 -389.3201 0 1599700 -389.32011 -389.32011 1.5666055 1.3679294 3.042068 0.28981918 -389.32011 0 1599800 -389.32011 -389.32011 1.0772017 1.4314702 0.24091266 1.5592221 -389.32011 0 1599900 -389.32011 -389.32011 -0.26471079 -0.12172988 0.34826425 -1.0206667 -389.32011 0 1600000 -389.32011 -389.32011 0.09265934 0.086667926 0.25892143 -0.067611336 -389.32011 0 1600090 -389.32011 -389.32011 0.0025852078 0.00027552708 0.00088044153 0.0065996547 -389.32011 0 Loop time of 0.53009 on 1 procs for 544 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 = -389.319937836 -389.320112447 -389.320112447 Force two-norm initial, final = 0.220355 1.10388e-05 Force max component initial, final = 0.215351 7.95767e-06 Final line search alpha, max atom move = 1 7.95767e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45069 | 0.45069 | 0.45069 | 0.0 | 85.02 Neigh | 0.02164 | 0.02164 | 0.02164 | 0.0 | 4.08 Comm | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.79 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.09 Other | | 0.0424 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1600090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600090 -389.32914 -389.32914 33.049844 -47.624986 29.480837 117.29368 -389.32914 0 1600100 -389.32923 -389.32923 -3.9947373 -10.50662 3.3999515 -4.8775438 -389.32923 0 1600200 -389.32926 -389.32926 -1.7585669 -0.36503732 -2.5675782 -2.3430853 -389.32926 0 1600300 -389.32926 -389.32926 0.044383194 -0.068467814 0.15622455 0.045392849 -389.32926 0 1600400 -389.32926 -389.32926 0.046697324 0.023720878 0.014379612 0.10199148 -389.32926 0 1600476 -389.32926 -389.32926 -0.019868983 -0.0091385065 -0.030123554 -0.020344889 -389.32926 0 Loop time of 0.351709 on 1 procs for 386 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3291371 -389.329260605 -389.329260605 Force two-norm initial, final = 0.160705 4.58472e-05 Force max component initial, final = 0.14146 3.63312e-05 Final line search alpha, max atom move = 1 3.63312e-05 Iterations, force evaluations = 386 771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30698 | 0.30698 | 0.30698 | 0.0 | 87.28 Neigh | 0.00564 | 0.00564 | 0.00564 | 0.0 | 1.60 Comm | 0.010066 | 0.010066 | 0.010066 | 0.0 | 2.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.09 Other | | 0.02864 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1600476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600476 -389.34495 -389.34495 5.5805349 -73.148294 30.355391 59.534507 -389.34495 0 1600500 -389.3451 -389.3451 0.84422054 0.39802191 1.5535922 0.58104747 -389.3451 0 1600600 -389.3451 -389.3451 -0.18562315 0.18212152 -0.39571049 -0.34328048 -389.3451 0 1600700 -389.3451 -389.3451 0.0047306452 0.0051212773 0.0071427011 0.0019279573 -389.3451 0 1600757 -389.3451 -389.3451 0.00068480239 0.00066970685 0.00071008649 0.00067461382 -389.3451 0 Loop time of 0.253948 on 1 procs for 281 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344945835 -389.345101578 -389.345101578 Force two-norm initial, final = 0.127983 1.6378e-06 Force max component initial, final = 0.0882235 8.56377e-07 Final line search alpha, max atom move = 1 8.56377e-07 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22236 | 0.22236 | 0.22236 | 0.0 | 87.56 Neigh | 0.0035977 | 0.0035977 | 0.0035977 | 0.0 | 1.42 Comm | 0.006937 | 0.006937 | 0.006937 | 0.0 | 2.73 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.03 Modify | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.10 Other | | 0.02073 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1600757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600757 -389.36523 -389.36523 -16.499427 -89.443866 30.722417 9.2231677 -389.36523 0 1600800 -389.36544 -389.36544 0.26676643 0.45094268 -0.086892208 0.43624881 -389.36544 0 1600900 -389.36544 -389.36544 0.027909287 0.021196464 0.019993397 0.042538001 -389.36544 0 1601000 -389.36544 -389.36544 0.00011256591 0.0036097482 0.0028945707 -0.0061666212 -389.36544 0 1601100 -389.36544 -389.36544 0.0046383794 0.0047388242 0.0061807892 0.0029955247 -389.36544 0 1601200 -389.36544 -389.36544 1.4855503e-05 1.5016276e-05 1.4827203e-05 1.4723028e-05 -389.36544 0 1601224 -389.36544 -389.36544 3.9544081e-06 3.949187e-06 4.3910514e-06 3.5229859e-06 -389.36544 0 Loop time of 0.444057 on 1 procs for 467 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365227403 -389.36543613 -389.36543613 Force two-norm initial, final = 0.125852 8.3175e-09 Force max component initial, final = 0.107877 5.29534e-09 Final line search alpha, max atom move = 1 5.29534e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38738 | 0.38738 | 0.38738 | 0.0 | 87.24 Neigh | 0.0071735 | 0.0071735 | 0.0071735 | 0.0 | 1.62 Comm | 0.012131 | 0.012131 | 0.012131 | 0.0 | 2.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.09 Other | | 0.03685 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 17 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 : 1601224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601224 -389.38712 -389.38712 -32.249543 -96.316933 30.148982 -30.580677 -389.38712 0 1601300 -389.38735 -389.38735 -0.34937282 -1.7878303 -1.0832264 1.8229383 -389.38735 0 1601400 -389.38735 -389.38735 -0.15877367 0.046120153 -0.12233908 -0.40010209 -389.38735 0 1601500 -389.38735 -389.38735 -0.087495189 -0.30625832 0.032816691 0.010956063 -389.38735 0 1601600 -389.38735 -389.38735 -0.0075315216 -0.005249487 -0.0042122762 -0.013132802 -389.38735 0 1601700 -389.38735 -389.38735 -3.3633487e-06 -2.4255119e-05 5.7257134e-05 -4.3092061e-05 -389.38735 0 1601723 -389.38735 -389.38735 0.00010630359 0.00022343824 1.3141011e-05 8.2331533e-05 -389.38735 0 Loop time of 0.440382 on 1 procs for 499 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387116839 -389.387345761 -389.387345761 Force two-norm initial, final = 0.137404 3.38621e-07 Force max component initial, final = 0.116162 2.69497e-07 Final line search alpha, max atom move = 1 2.69497e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39137 | 0.39137 | 0.39137 | 0.0 | 88.87 Neigh | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.27 Comm | 0.011511 | 0.011511 | 0.011511 | 0.0 | 2.61 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.09 Other | | 0.0358 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1601723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601723 -389.4071 -389.4071 -38.30903 -91.101482 30.1476 -53.973209 -389.4071 0 1601800 -389.40728 -389.40728 -0.61221013 -2.1103021 1.3732947 -1.099623 -389.40728 0 1601900 -389.40728 -389.40728 0.074557696 0.093857201 0.038640745 0.091175143 -389.40728 0 1602000 -389.40728 -389.40728 -0.00067621632 -0.007940214 0.0026536594 0.0032579057 -389.40728 0 1602100 -389.40728 -389.40728 -3.0372013e-05 9.6500859e-05 -8.2323686e-05 -0.00010529321 -389.40728 0 1602200 -389.40728 -389.40728 8.432396e-09 -6.300948e-08 1.214936e-07 -3.3186927e-08 -389.40728 0 1602300 -389.40728 -389.40728 1.4635171e-09 -2.0106048e-09 6.3103311e-09 9.0824928e-11 -389.40728 0 1602336 -389.40728 -389.40728 7.1138941e-10 9.5527687e-10 -2.1827674e-10 1.3971681e-09 -389.40728 0 Loop time of 0.55558 on 1 procs for 613 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.407095678 -389.407283423 -389.407283423 Force two-norm initial, final = 0.140105 3.08881e-12 Force max component initial, final = 0.109865 1.6849e-12 Final line search alpha, max atom move = 1 1.6849e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48747 | 0.48747 | 0.48747 | 0.0 | 87.74 Neigh | 0.0070894 | 0.0070894 | 0.0070894 | 0.0 | 1.28 Comm | 0.01492 | 0.01492 | 0.01492 | 0.0 | 2.69 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.09 Other | | 0.04547 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 18 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 : 1602336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602336 -389.42124 -389.42124 -32.495059 -73.463778 33.689945 -57.711343 -389.42124 0 1602400 -389.42133 -389.42133 1.8572243 1.5889162 1.6422153 2.3405414 -389.42133 0 1602500 -389.42133 -389.42133 -0.075179412 -0.083342223 -0.074345357 -0.067850657 -389.42133 0 1602600 -389.42133 -389.42133 -0.0053207458 -0.0041778013 -0.0051354684 -0.0066489677 -389.42133 0 1602604 -389.42133 -389.42133 -0.00042103587 -0.0018775484 0.0013830474 -0.00076860656 -389.42133 0 Loop time of 0.242326 on 1 procs for 268 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421235794 -389.421334295 -389.421334295 Force two-norm initial, final = 0.12341 3.48869e-06 Force max component initial, final = 0.0885888 2.26418e-06 Final line search alpha, max atom move = 1 2.26418e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20954 | 0.20954 | 0.20954 | 0.0 | 86.47 Neigh | 0.0063436 | 0.0063436 | 0.0063436 | 0.0 | 2.62 Comm | 0.0067427 | 0.0067427 | 0.0067427 | 0.0 | 2.78 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.10 Other | | 0.01941 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1602604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602604 -389.42556 -389.42556 -15.835048 -47.833987 41.915663 -41.586822 -389.42556 0 1602700 -389.42558 -389.42558 0.028075253 -0.0020204937 0.043339415 0.042906838 -389.42558 0 1602716 -389.42558 -389.42558 -0.033134905 -0.030809536 -0.030885724 -0.037709457 -389.42558 0 Loop time of 0.114988 on 1 procs for 112 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425564659 -389.425583563 -389.425583563 Force two-norm initial, final = 0.0919985 8.93583e-05 Force max component initial, final = 0.057679 4.54717e-05 Final line search alpha, max atom move = 1 4.54717e-05 Iterations, force evaluations = 112 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096991 | 0.096991 | 0.096991 | 0.0 | 84.35 Neigh | 0.0052435 | 0.0052435 | 0.0052435 | 0.0 | 4.56 Comm | 0.0032959 | 0.0032959 | 0.0032959 | 0.0 | 2.87 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.08 Other | | 0.009342 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1602716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602716 -389.41659 -389.41659 9.1550618 -20.674453 54.751686 -6.6120478 -389.41659 0 1602800 -389.41662 -389.41662 0.023839514 0.046912024 0.02933961 -0.0047330904 -389.41662 0 1602900 -389.41662 -389.41662 -0.062317587 -0.05871654 -0.058092912 -0.070143308 -389.41662 0 1603000 -389.41662 -389.41662 0.001633641 0.001722279 0.001819132 0.0013595121 -389.41662 0 1603065 -389.41662 -389.41662 0.0014431189 0.0017701602 0.0012323155 0.001326881 -389.41662 0 Loop time of 0.32239 on 1 procs for 349 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 = -389.416587284 -389.416623422 -389.416623422 Force two-norm initial, final = 0.0742439 3.08244e-06 Force max component initial, final = 0.0660187 2.13457e-06 Final line search alpha, max atom move = 1 2.13457e-06 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28452 | 0.28452 | 0.28452 | 0.0 | 88.25 Neigh | 0.0023744 | 0.0023744 | 0.0023744 | 0.0 | 0.74 Comm | 0.0086672 | 0.0086672 | 0.0086672 | 0.0 | 2.69 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.10 Other | | 0.02646 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 6 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 : 1603065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603065 -389.39185 -389.39185 39.564407 0.80249862 71.948947 45.941777 -389.39185 0 1603100 -389.3921 -389.3921 -0.786152 -0.9372736 -0.5485516 -0.87263079 -389.3921 0 1603200 -389.3921 -389.3921 0.0042813654 0.12241253 0.0007745193 -0.11034295 -389.3921 0 1603300 -389.3921 -389.3921 -0.005475173 -0.010237236 -0.0049613231 -0.0012269599 -389.3921 0 1603400 -389.3921 -389.3921 -0.0008371526 -0.00093342449 -0.00076029455 -0.00081773875 -389.3921 0 1603500 -389.3921 -389.3921 1.8939091e-07 1.4455186e-07 2.3633577e-07 1.872851e-07 -389.3921 0 1603533 -389.3921 -389.3921 1.9071298e-09 1.9761531e-07 -2.7288626e-07 8.0992344e-08 -389.3921 0 Loop time of 0.437498 on 1 procs for 468 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39184522 -389.392100416 -389.392100416 Force two-norm initial, final = 0.116691 4.19615e-10 Force max component initial, final = 0.0867562 3.29039e-10 Final line search alpha, max atom move = 1 3.29039e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38744 | 0.38744 | 0.38744 | 0.0 | 88.56 Neigh | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.45 Comm | 0.011583 | 0.011583 | 0.011583 | 0.0 | 2.65 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03599 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1603533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603533 -389.35045 -389.35045 74.437854 15.110608 92.552218 115.65074 -389.35045 0 1603600 -389.35124 -389.35124 4.3994342 -0.35168371 11.424405 2.1255813 -389.35124 0 1603700 -389.35125 -389.35125 -0.17145576 -0.51506124 -0.11878885 0.11948281 -389.35125 0 1603800 -389.35125 -389.35125 -0.0011794538 -0.012464337 0.0055040863 0.0034218897 -389.35125 0 1603886 -389.35125 -389.35125 7.235598e-06 -0.0009545948 0.0012678454 -0.00029154377 -389.35125 0 Loop time of 0.363717 on 1 procs for 353 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 = -389.350453554 -389.351250538 -389.351250538 Force two-norm initial, final = 0.201682 1.96669e-06 Force max component initial, final = 0.139462 1.52892e-06 Final line search alpha, max atom move = 1 1.52892e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30938 | 0.30938 | 0.30938 | 0.0 | 85.06 Neigh | 0.013411 | 0.013411 | 0.013411 | 0.0 | 3.69 Comm | 0.010349 | 0.010349 | 0.010349 | 0.0 | 2.85 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.10 Other | | 0.03015 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1603886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603886 -389.29364 -389.29364 118.94737 37.444032 115.26648 204.13159 -389.29364 0 1603900 -389.2952 -389.2952 -79.828206 25.327214 -169.02614 -95.785696 -389.2952 0 1604000 -389.29545 -389.29545 3.9530244 5.039011 7.2257978 -0.40573569 -389.29545 0 1604100 -389.29545 -389.29545 0.72611483 1.1616763 1.1000286 -0.083360406 -389.29545 0 1604200 -389.29545 -389.29545 0.90545452 0.3979022 0.58280309 1.7356583 -389.29545 0 1604300 -389.29546 -389.29546 0.0029773889 -0.16781623 0.067783722 0.10896468 -389.29546 0 1604400 -389.29546 -389.29546 3.9531549e-05 -0.00072719281 7.7410149e-05 0.0007683773 -389.29546 0 1604500 -389.29546 -389.29546 -1.5239875e-05 -1.8272385e-05 -1.4314125e-05 -1.3133116e-05 -389.29546 0 1604600 -389.29546 -389.29546 1.7573701e-09 -5.1641896e-09 1.478592e-08 -4.3496204e-09 -389.29546 0 1604700 -389.29546 -389.29546 4.4282587e-09 3.5507434e-09 5.2655353e-09 4.4684975e-09 -389.29546 0 1604777 -389.29546 -389.29546 -1.4585325e-09 -2.3107366e-09 -2.7600954e-09 6.9523453e-10 -389.29546 0 Loop time of 0.860185 on 1 procs for 891 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293640408 -389.295455561 -389.295455561 Force two-norm initial, final = 0.314873 4.56994e-12 Force max component initial, final = 0.246196 3.32918e-12 Final line search alpha, max atom move = 1 3.32918e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.746 | 0.746 | 0.746 | 0.0 | 86.73 Neigh | 0.019611 | 0.019611 | 0.019611 | 0.0 | 2.28 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 2.73 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.10 Other | | 0.07011 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1604777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604777 -389.2253 -389.2253 174.35408 78.419425 137.85914 306.78368 -389.2253 0 1604800 -389.22833 -389.22833 19.497514 20.620778 19.747168 18.124594 -389.22833 0 1604900 -389.22874 -389.22874 1.5641958 0.32599701 2.7082165 1.6583739 -389.22874 0 1605000 -389.22875 -389.22875 0.47124347 1.0588055 0.70164915 -0.34672425 -389.22875 0 1605100 -389.22875 -389.22875 0.42250463 0.46915262 0.38790966 0.41045161 -389.22875 0 1605200 -389.22875 -389.22875 0.0037274663 -0.37506985 0.10494753 0.28130472 -389.22875 0 1605300 -389.22875 -389.22875 -0.025130007 -0.023229468 -0.019689196 -0.032471358 -389.22875 0 1605400 -389.22875 -389.22875 -0.0010438772 -0.002076909 -0.0041949106 0.0031401881 -389.22875 0 1605500 -389.22875 -389.22875 0.0002125485 0.00040081936 -0.00021891572 0.00045574187 -389.22875 0 1605594 -389.22875 -389.22875 -2.4778031e-06 0.00011549011 -0.0001389283 1.6004789e-05 -389.22875 0 Loop time of 0.777832 on 1 procs for 817 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 = -389.225301293 -389.228751108 -389.228751108 Force two-norm initial, final = 0.450013 2.54162e-07 Force max component initial, final = 0.370093 1.67634e-07 Final line search alpha, max atom move = 1 1.67634e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65624 | 0.65624 | 0.65624 | 0.0 | 84.37 Neigh | 0.038252 | 0.038252 | 0.038252 | 0.0 | 4.92 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 2.84 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.09 Other | | 0.06039 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 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 : 1605594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605594 -389.15228 -389.15228 235.24228 134.66628 157.06159 413.99897 -389.15228 0 1605600 -389.15589 -389.15589 65.133563 45.010461 56.018146 94.372082 -389.15589 0 1605700 -389.15796 -389.15796 3.2076268 -8.7530638 9.5998409 8.7761032 -389.15796 0 1605800 -389.15798 -389.15798 -1.7502997 -4.7431835 0.12906299 -0.63677848 -389.15798 0 1605900 -389.15798 -389.15798 -1.4794697 -0.46931754 -1.1224251 -2.8466663 -389.15798 0 1606000 -389.15798 -389.15798 -0.61535853 -0.72475628 -0.64948234 -0.47183698 -389.15798 0 1606100 -389.15798 -389.15798 -0.00020727822 -0.017413837 0.028319108 -0.011527106 -389.15798 0 1606200 -389.15798 -389.15798 0.016476219 -0.027220588 0.060392326 0.016256919 -389.15798 0 1606280 -389.15798 -389.15798 0.0030600567 0.013732504 -0.0067962375 0.0022439034 -389.15798 0 Loop time of 0.719786 on 1 procs for 686 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152277935 -389.157982908 -389.157982908 Force two-norm initial, final = 0.59497 2.85573e-05 Force max component initial, final = 0.499625 1.65846e-05 Final line search alpha, max atom move = 1 1.65846e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60023 | 0.60023 | 0.60023 | 0.0 | 83.39 Neigh | 0.039409 | 0.039409 | 0.039409 | 0.0 | 5.48 Comm | 0.020984 | 0.020984 | 0.020984 | 0.0 | 2.92 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.09 Other | | 0.05838 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19472 ave 19472 max 19472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19472 Ave neighs/atom = 167.862 Neighbor list builds = 93 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 : 1606280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606280 -389.0838 -389.0838 294.32977 200.84486 168.97524 513.16921 -389.0838 0 1606300 -389.09059 -389.09059 -26.596894 32.085315 -9.1125266 -102.76347 -389.09059 0 1606400 -389.09207 -389.09207 13.356534 18.626841 8.6095023 12.833259 -389.09207 0 1606500 -389.09208 -389.09208 0.58989212 0.82900611 1.0313993 -0.090729029 -389.09208 0 1606600 -389.09208 -389.09208 0.75320036 -0.54288742 1.9115545 0.890934 -389.09208 0 1606700 -389.09208 -389.09208 -0.011081445 0.11766964 -0.051124661 -0.099789312 -389.09208 0 1606800 -389.09208 -389.09208 0.059220927 0.059362632 0.06027703 0.05802312 -389.09208 0 1606900 -389.09208 -389.09208 -4.9915319e-05 4.6555332e-05 1.5434406e-08 -0.00019631672 -389.09208 0 1607000 -389.09208 -389.09208 -2.8216642e-08 6.940974e-07 -6.8585462e-07 -9.2892701e-08 -389.09208 0 1607100 -389.09208 -389.09208 7.6905681e-09 1.4565312e-08 -2.2375846e-08 3.0882238e-08 -389.09208 0 1607190 -389.09208 -389.09208 1.1024352e-08 1.1059102e-08 6.5728232e-09 1.5441131e-08 -389.09208 0 Loop time of 1.10529 on 1 procs for 910 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083795491 -389.092083789 -389.092083789 Force two-norm initial, final = 0.733222 2.47411e-11 Force max component initial, final = 0.619645 1.8645e-11 Final line search alpha, max atom move = 1 1.8645e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93972 | 0.93972 | 0.93972 | 0.0 | 85.02 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 3.62 Comm | 0.037842 | 0.037842 | 0.037842 | 0.0 | 3.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.09 Other | | 0.0866 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 81 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 : 1607190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607190 -389.02966 -389.02966 342.11713 268.07384 169.8937 588.38383 -389.02966 0 1607200 -389.03693 -389.03693 16.675267 -52.039176 105.89397 -3.8289914 -389.03693 0 1607300 -389.04002 -389.04002 -13.607152 -16.878073 -10.097416 -13.845966 -389.04002 0 1607400 -389.04007 -389.04007 0.59426982 0.55314754 1.4269309 -0.19726897 -389.04007 0 1607500 -389.04007 -389.04007 1.9632303 3.088113 0.096768814 2.7048091 -389.04007 0 1607600 -389.04007 -389.04007 -0.34715901 -0.34292939 -0.3910494 -0.30749823 -389.04007 0 1607700 -389.04007 -389.04007 0.054384474 -0.034126747 -0.14794192 0.34522209 -389.04007 0 1607800 -389.04007 -389.04007 -2.9528043e-05 -6.3024369e-05 -7.1839002e-05 4.6279243e-05 -389.04007 0 1607900 -389.04007 -389.04007 -0.00033267313 -0.00011984682 -0.00054720294 -0.00033096962 -389.04007 0 1608000 -389.04007 -389.04007 2.7508567e-07 3.7216636e-07 1.3411566e-07 3.1897498e-07 -389.04007 0 1608025 -389.04007 -389.04007 6.2973507e-08 9.9380102e-08 7.5196806e-08 1.4343613e-08 -389.04007 0 Loop time of 0.964186 on 1 procs for 835 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029656679 -389.040071376 -389.040071376 Force two-norm initial, final = 0.843222 1.55081e-10 Force max component initial, final = 0.71098 1.20195e-10 Final line search alpha, max atom move = 1 1.20195e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81885 | 0.81885 | 0.81885 | 0.0 | 84.93 Neigh | 0.049587 | 0.049587 | 0.049587 | 0.0 | 5.14 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 2.63 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.08 Other | | 0.06936 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 113 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 : 1608025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608025 -388.99695 -388.99695 367.60777 322.65941 157.72576 622.43814 -388.99695 0 1608100 -389.00768 -389.00768 -7.7203181 51.998697 -46.207114 -28.952537 -389.00768 0 1608200 -389.00791 -389.00791 -3.022374 -4.3901883 -3.6080919 -1.0688417 -389.00791 0 1608300 -389.00791 -389.00791 -0.088620354 -0.059884257 0.087091868 -0.29306867 -389.00791 0 1608400 -389.00791 -389.00791 -0.1316419 -0.7510814 0.27760403 0.078551651 -389.00791 0 1608500 -389.00791 -389.00791 -0.50479261 -0.5047465 -0.58306143 -0.42656989 -389.00791 0 1608600 -389.00791 -389.00791 0.2034825 0.13515249 0.29498037 0.18031464 -389.00791 0 1608700 -389.00791 -389.00791 -0.15839674 -0.21916725 -0.10927619 -0.14674679 -389.00791 0 1608800 -389.00791 -389.00791 0.0027314608 -0.004312247 0.0097219757 0.0027846537 -389.00791 0 1608900 -389.00791 -389.00791 3.0882215e-05 3.1322965e-05 2.8935302e-05 3.2388379e-05 -389.00791 0 1609000 -389.00791 -389.00791 5.4129644e-08 6.4654898e-07 -1.1805774e-06 6.9641735e-07 -389.00791 0 1609100 -389.00791 -389.00791 -1.3062755e-08 -1.3071978e-08 -1.2158393e-08 -1.3957893e-08 -389.00791 0 1609173 -389.00791 -389.00791 4.7024648e-09 4.9545696e-09 4.546271e-09 4.6065537e-09 -389.00791 0 Loop time of 1.2611 on 1 procs for 1148 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.996953748 -389.007909032 -389.007909032 Force two-norm initial, final = 0.900177 1.07598e-11 Force max component initial, final = 0.752786 5.99716e-12 Final line search alpha, max atom move = 1 5.99716e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 85.52 Neigh | 0.051375 | 0.051375 | 0.051375 | 0.0 | 4.07 Comm | 0.033031 | 0.033031 | 0.033031 | 0.0 | 2.62 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.09 Other | | 0.09687 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 80 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 : 1609173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609173 -388.9866 -388.9866 362.78032 349.83845 134.0114 604.49109 -388.9866 0 1609200 -388.9949 -388.9949 -196.80942 -172.97764 -209.95521 -207.49541 -388.9949 0 1609300 -388.99584 -388.99584 36.378345 -0.86662733 67.119009 42.882652 -388.99584 0 1609400 -388.99599 -388.99599 0.19518302 0.2149626 0.13091152 0.23967493 -388.99599 0 1609500 -388.99599 -388.99599 -0.084632151 -0.36231801 -0.29420144 0.402623 -388.99599 0 1609600 -388.99599 -388.99599 2.1045977e-05 -4.1430088e-05 0.00052377893 -0.00041921091 -388.99599 0 1609700 -388.99599 -388.99599 1.7465395e-06 1.5439962e-06 1.6533446e-06 2.0422777e-06 -388.99599 0 1609800 -388.99599 -388.99599 1.9797018e-08 1.9827312e-08 1.8347345e-08 2.1216396e-08 -388.99599 0 1609900 -388.99599 -388.99599 1.9198865e-08 3.0971628e-08 1.0507675e-08 1.6117291e-08 -388.99599 0 1609994 -388.99599 -388.99599 6.6701477e-09 1.0350309e-09 1.6922043e-08 2.053369e-09 -388.99599 0 Loop time of 0.844213 on 1 procs for 821 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98660081 -388.995992951 -388.995992951 Force two-norm initial, final = 0.885986 2.07586e-11 Force max component initial, final = 0.731761 2.05061e-11 Final line search alpha, max atom move = 1 2.05061e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70019 | 0.70019 | 0.70019 | 0.0 | 82.94 Neigh | 0.050886 | 0.050886 | 0.050886 | 0.0 | 6.03 Comm | 0.024671 | 0.024671 | 0.024671 | 0.0 | 2.92 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.10 Other | | 0.0675 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 106 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 : 1609994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609994 -388.99307 -388.99307 328.72937 343.16845 104.03833 538.98131 -388.99307 0 1610000 -388.99662 -388.99662 32.97876 100.7443 -67.416934 65.608912 -388.99662 0 1610100 -388.9996 -388.9996 -2.5003925 1.0475598 4.6051024 -13.15384 -388.9996 0 1610200 -388.99967 -388.99967 -0.63745226 -1.5587348 -0.80023116 0.4466092 -388.99967 0 1610300 -388.99967 -388.99967 -0.87397946 -1.2220861 -0.40753091 -0.9923214 -388.99967 0 1610400 -388.99967 -388.99967 0.014435886 0.087269908 -0.086119644 0.042157394 -388.99967 0 1610500 -388.99967 -388.99967 0.023816089 -0.007476978 0.03470885 0.044216396 -388.99967 0 1610600 -388.99967 -388.99967 0.00089274292 0.0005533263 -0.0019446525 0.0040695549 -388.99967 0 1610682 -388.99967 -388.99967 0.0053954465 0.0037220123 0.0058749747 0.0065893526 -388.99967 0 Loop time of 0.732713 on 1 procs for 688 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99307149 -388.999672054 -388.999672054 Force two-norm initial, final = 0.803176 1.17196e-05 Force max component initial, final = 0.653024 7.98369e-06 Final line search alpha, max atom move = 1 7.98369e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60032 | 0.60032 | 0.60032 | 0.0 | 81.93 Neigh | 0.050334 | 0.050334 | 0.050334 | 0.0 | 6.87 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 2.98 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.05946 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 110 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 : 1610682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610682 -389.00828 -389.00828 273.97518 306.67638 73.353323 441.89585 -389.00828 0 1610700 -389.01139 -389.01139 4.2957434 -35.254686 47.339798 0.80211776 -389.01139 0 1610800 -389.01216 -389.01216 -0.4956904 -2.1820106 0.19652739 0.49841198 -389.01216 0 1610900 -389.01219 -389.01219 -0.037839381 0.46359727 -0.30985748 -0.26725793 -389.01219 0 1611000 -389.01219 -389.01219 0.1398866 0.17602259 0.035839988 0.20779722 -389.01219 0 1611099 -389.01219 -389.01219 0.019801745 0.0030921544 0.0082943385 0.048018742 -389.01219 0 Loop time of 0.458265 on 1 procs for 417 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 = -389.008281393 -389.012185593 -389.012185593 Force two-norm initial, final = 0.6715 7.15146e-05 Force max component initial, final = 0.53578 5.82216e-05 Final line search alpha, max atom move = 1 5.82216e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36507 | 0.36507 | 0.36507 | 0.0 | 79.66 Neigh | 0.042572 | 0.042572 | 0.042572 | 0.0 | 9.29 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 3.11 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.09 Other | | 0.03585 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 Neighbor list builds = 100 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 : 1611099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611099 -389.02523 -389.02523 206.64317 247.33356 44.627891 327.96805 -389.02523 0 1611100 -389.02529 -389.02529 -65.756052 -39.083114 -172.34251 14.15747 -389.02529 0 1611200 -389.02716 -389.02716 7.5700814 0.08459522 14.821302 7.8043468 -389.02716 0 1611300 -389.02716 -389.02716 -1.0007304 -0.87065563 -1.647369 -0.48416641 -389.02716 0 1611400 -389.02717 -389.02717 -1.9989278 -2.7350407 -2.4546728 -0.80706978 -389.02717 0 1611500 -389.02717 -389.02717 0.013660354 0.016509583 -0.02687958 0.051351058 -389.02717 0 1611600 -389.02717 -389.02717 -0.074053183 -0.22059463 0.10889414 -0.11045906 -389.02717 0 1611691 -389.02717 -389.02717 0.044118519 0.062995874 0.023650448 0.045709235 -389.02717 0 Loop time of 0.879263 on 1 procs for 592 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025232037 -389.027168447 -389.027168447 Force two-norm initial, final = 0.510076 0.000117083 Force max component initial, final = 0.397862 7.64354e-05 Final line search alpha, max atom move = 1 7.64354e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75986 | 0.75986 | 0.75986 | 0.0 | 86.42 Neigh | 0.027455 | 0.027455 | 0.027455 | 0.0 | 3.12 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.07362 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1611691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611691 -389.03899 -389.03899 134.47279 174.26318 18.85679 210.29841 -389.03899 0 1611700 -389.03945 -389.03945 -115.99472 -149.70758 -79.14788 -119.12871 -389.03945 0 1611800 -389.03973 -389.03973 1.4686982 9.7079368 -5.3804363 0.078594062 -389.03973 0 1611900 -389.03974 -389.03974 0.19016725 0.15975197 0.21263111 0.19811868 -389.03974 0 1612000 -389.03974 -389.03974 0.0047248243 0.091575144 0.098877251 -0.17627792 -389.03974 0 1612100 -389.03974 -389.03974 0.012743668 -0.019806472 0.0028882536 0.055149222 -389.03974 0 1612200 -389.03974 -389.03974 0.053697812 0.048568977 0.061258075 0.051266384 -389.03974 0 1612300 -389.03974 -389.03974 0.0036481885 0.013709269 -0.0075264573 0.0047617535 -389.03974 0 1612400 -389.03974 -389.03974 -0.0013276129 -0.00098997056 -0.0023932016 -0.0005996667 -389.03974 0 1612500 -389.03974 -389.03974 1.3361372e-07 3.0266215e-07 2.7596244e-07 -1.7778343e-07 -389.03974 0 1612600 -389.03974 -389.03974 1.8073817e-08 1.7568976e-08 9.023956e-09 2.7628519e-08 -389.03974 0 1612608 -389.03974 -389.03974 2.3175041e-09 -9.0015309e-10 3.9675232e-09 3.8851422e-09 -389.03974 0 Loop time of 1.18712 on 1 procs for 917 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 = -389.038991099 -389.039739782 -389.039739782 Force two-norm initial, final = 0.337468 1.11325e-11 Force max component initial, final = 0.25521 4.81651e-12 Final line search alpha, max atom move = 1 4.81651e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98776 | 0.98776 | 0.98776 | 0.0 | 83.21 Neigh | 0.04394 | 0.04394 | 0.04394 | 0.0 | 3.70 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 2.11 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.07 Other | | 0.1293 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 1612608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612608 -389.04657 -389.04657 63.35005 96.463027 -3.7959014 97.383025 -389.04657 0 1612700 -389.04673 -389.04673 -0.276373 -0.33062938 -0.19269099 -0.30579863 -389.04673 0 1612800 -389.04673 -389.04673 0.023056395 -0.18438854 -0.2109399 0.46449763 -389.04673 0 1612900 -389.04673 -389.04673 0.11992996 0.012037465 -0.11633207 0.46408447 -389.04673 0 1613000 -389.04673 -389.04673 -0.0059895261 0.0088565653 -0.030982367 0.0041572232 -389.04673 0 1613100 -389.04673 -389.04673 -0.00034639075 -0.0017780724 -8.4111522e-05 0.00082301169 -389.04673 0 1613200 -389.04673 -389.04673 -7.5416333e-05 -0.00037723702 0.00043347219 -0.00028248418 -389.04673 0 1613300 -389.04673 -389.04673 -2.8310229e-06 -2.2887699e-06 -3.1128128e-06 -3.0914859e-06 -389.04673 0 1613400 -389.04673 -389.04673 -1.1052857e-08 -2.5824443e-08 3.3600888e-09 -1.0694216e-08 -389.04673 0 1613455 -389.04673 -389.04673 1.2775324e-09 1.3888053e-09 1.7790506e-09 6.6474142e-10 -389.04673 0 Loop time of 0.834318 on 1 procs for 847 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 = -389.046568616 -389.046726417 -389.046726417 Force two-norm initial, final = 0.168649 6.49245e-12 Force max component initial, final = 0.118207 2.15987e-12 Final line search alpha, max atom move = 1 2.15987e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72463 | 0.72463 | 0.72463 | 0.0 | 86.85 Neigh | 0.014925 | 0.014925 | 0.014925 | 0.0 | 1.79 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 2.76 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.07077 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 1613455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613455 -389.04656 -389.04656 -4.9447561 18.487779 -24.436488 -8.8855601 -389.04656 0 1613500 -389.04656 -389.04656 0.27580583 0.65597795 0.4608585 -0.28941897 -389.04656 0 1613600 -389.04656 -389.04656 0.091555672 -0.049135371 0.17695075 0.14685163 -389.04656 0 1613700 -389.04656 -389.04656 0.075028807 0.12652681 0.082325055 0.016234556 -389.04656 0 1613800 -389.04656 -389.04656 0.0092593611 0.0091301903 0.014745183 0.0039027103 -389.04656 0 1613900 -389.04656 -389.04656 -8.0304059e-07 6.73201e-06 -0.00023158737 0.00022244624 -389.04656 0 1613994 -389.04656 -389.04656 5.194334e-09 -3.3370958e-08 -8.5383143e-08 1.343371e-07 -389.04656 0 Loop time of 0.588931 on 1 procs for 539 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.046555757 -389.046558019 -389.046558019 Force two-norm initial, final = 0.038816 6.98148e-10 Force max component initial, final = 0.029665 2.58222e-10 Final line search alpha, max atom move = 1 2.58222e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51607 | 0.51607 | 0.51607 | 0.0 | 87.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014242 | 0.014242 | 0.014242 | 0.0 | 2.42 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.09 Other | | 0.05797 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19369 ave 19369 max 19369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19369 Ave neighs/atom = 166.974 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 : 1613994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613994 -389.03895 -389.03895 -72.25203 -59.32016 -44.822769 -112.61316 -389.03895 0 1614000 -389.03907 -389.03907 -19.281302 -16.282577 -32.935666 -8.625664 -389.03907 0 1614100 -389.03915 -389.03915 -3.5474679 -0.74695382 -3.3639888 -6.531461 -389.03915 0 1614200 -389.03916 -389.03916 -1.6227827 -1.028731 -1.1732406 -2.6663765 -389.03916 0 1614300 -389.03916 -389.03916 -1.4955429 -2.1726079 -1.7313957 -0.58262494 -389.03916 0 1614400 -389.03916 -389.03916 -0.025294767 0.053336623 -0.44971345 0.32049253 -389.03916 0 1614500 -389.03916 -389.03916 -0.0076327479 -0.0088094574 -0.0076297051 -0.0064590813 -389.03916 0 1614600 -389.03916 -389.03916 -5.1605059e-05 -7.3764895e-06 -9.3821654e-05 -5.3617032e-05 -389.03916 0 1614700 -389.03916 -389.03916 4.278835e-09 -2.3436527e-10 4.1040991e-08 -2.7970121e-08 -389.03916 0 1614725 -389.03916 -389.03916 4.8139822e-08 4.8787955e-08 4.7135702e-08 4.8495811e-08 -389.03916 0 Loop time of 0.754413 on 1 procs for 731 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038949416 -389.039161897 -389.039161897 Force two-norm initial, final = 0.166816 1.2076e-10 Force max component initial, final = 0.136707 5.92199e-11 Final line search alpha, max atom move = 1 5.92199e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66605 | 0.66605 | 0.66605 | 0.0 | 88.29 Neigh | 0.0091062 | 0.0091062 | 0.0091062 | 0.0 | 1.21 Comm | 0.018913 | 0.018913 | 0.018913 | 0.0 | 2.51 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.09 Other | | 0.0595 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19384 ave 19384 max 19384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19384 Ave neighs/atom = 167.103 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 : 1614725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614725 -389.02514 -389.02514 -140.21094 -136.5437 -66.523086 -217.56602 -389.02514 0 1614800 -389.02596 -389.02596 -7.0502101 -17.926979 0.32694867 -3.5506004 -389.02596 0 1614900 -389.02598 -389.02598 0.51749993 0.36296848 0.56525043 0.62428088 -389.02598 0 1615000 -389.02598 -389.02598 0.20040799 -0.0040932584 0.054416923 0.55090031 -389.02598 0 1615100 -389.02598 -389.02598 -0.002498659 -0.020084039 0.021028596 -0.0084405338 -389.02598 0 1615200 -389.02598 -389.02598 0.00050017879 0.00019494099 -0.0047648706 0.006070466 -389.02598 0 1615300 -389.02598 -389.02598 -1.1352277e-05 0.00010572858 -2.5622643e-06 -0.00013722315 -389.02598 0 1615400 -389.02598 -389.02598 -6.4663462e-06 -8.3708167e-06 -1.616518e-06 -9.4117038e-06 -389.02598 0 1615500 -389.02598 -389.02598 -3.7481012e-08 -5.901406e-08 -5.6976559e-08 3.547584e-09 -389.02598 0 1615584 -389.02598 -389.02598 1.060998e-09 -4.4025858e-09 3.8841651e-09 3.7014146e-09 -389.02598 0 Loop time of 0.903008 on 1 procs for 859 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025140871 -389.025981232 -389.025981232 Force two-norm initial, final = 0.327795 9.90948e-12 Force max component initial, final = 0.264083 5.34288e-12 Final line search alpha, max atom move = 1 5.34288e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77686 | 0.77686 | 0.77686 | 0.0 | 86.03 Neigh | 0.030585 | 0.030585 | 0.030585 | 0.0 | 3.39 Comm | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.09 Other | | 0.07059 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 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 : 1615584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615584 -389.00809 -389.00809 -208.38158 -210.16986 -89.965133 -325.00974 -389.00809 0 1615600 -389.00964 -389.00964 -25.428348 -21.286074 -30.993223 -24.005747 -389.00964 0 1615700 -389.01012 -389.01012 -10.996177 -19.316406 -14.93653 1.2644038 -389.01012 0 1615800 -389.01013 -389.01013 1.3628481 0.72395624 1.2277889 2.1367992 -389.01013 0 1615900 -389.01013 -389.01013 0.094384882 0.14801245 0.27995314 -0.14481095 -389.01013 0 1616000 -389.01013 -389.01013 -0.018047179 -0.15734487 -0.074001724 0.17720506 -389.01013 0 1616100 -389.01013 -389.01013 -0.00039768813 -0.00058715327 -0.00014152252 -0.00046438861 -389.01013 0 1616200 -389.01013 -389.01013 -8.3051045e-07 -9.6611922e-06 -1.003924e-05 1.7208901e-05 -389.01013 0 1616300 -389.01013 -389.01013 7.9790363e-09 -1.8330236e-08 2.0405104e-08 2.186224e-08 -389.01013 0 1616400 -389.01013 -389.01013 4.1772802e-09 2.3674164e-09 6.7217837e-11 1.0097206e-08 -389.01013 0 1616500 -389.01013 -389.01013 8.7761057e-09 9.7230664e-09 3.8927805e-09 1.271247e-08 -389.01013 0 1616546 -389.01013 -389.01013 -1.318643e-09 1.4726402e-09 -1.1954142e-09 -4.2331549e-09 -389.01013 0 Loop time of 1.3832 on 1 procs for 962 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 = -389.008086638 -389.010132062 -389.010132062 Force two-norm initial, final = 0.490919 5.85728e-12 Force max component initial, final = 0.3944 5.13683e-12 Final line search alpha, max atom move = 1 5.13683e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1609 | 1.1609 | 1.1609 | 0.0 | 83.93 Neigh | 0.061701 | 0.061701 | 0.061701 | 0.0 | 4.46 Comm | 0.047869 | 0.047869 | 0.047869 | 0.0 | 3.46 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.08 Other | | 0.1114 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 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 : 1616546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616546 -388.99264 -388.99264 -276.27109 -276.0017 -115.60093 -437.21063 -388.99264 0 1616600 -388.99652 -388.99652 35.243736 6.1750888 66.994628 32.561491 -388.99652 0 1616700 -388.99674 -388.99674 -4.7988848 -13.522384 4.5326824 -5.4069526 -388.99674 0 1616800 -388.99675 -388.99675 -0.54153222 -0.57136064 -0.24665266 -0.80658335 -388.99675 0 1616900 -388.99675 -388.99675 -0.88372787 1.1664338 -2.6177104 -1.199907 -388.99675 0 1617000 -388.99675 -388.99675 -0.0063625992 -0.011307422 -0.0082758085 0.00049543269 -388.99675 0 1617100 -388.99675 -388.99675 0.011349567 0.00023434726 0.020350883 0.013463472 -388.99675 0 1617200 -388.99675 -388.99675 -2.8525051e-05 -7.4632019e-05 -0.00012842688 0.00011748375 -388.99675 0 1617300 -388.99675 -388.99675 -1.1808575e-06 -1.3024446e-06 -1.0863107e-06 -1.1538173e-06 -388.99675 0 1617312 -388.99675 -388.99675 -3.7820101e-09 -2.4221647e-09 -2.5402793e-09 -6.3835862e-09 -388.99675 0 Loop time of 1.4717 on 1 procs for 766 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992643113 -388.996749892 -388.996749892 Force two-norm initial, final = 0.654863 1.29405e-09 Force max component initial, final = 0.530344 2.76471e-10 Final line search alpha, max atom move = 1 2.76471e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2522 | 1.2522 | 1.2522 | 0.0 | 85.09 Neigh | 0.073894 | 0.073894 | 0.073894 | 0.0 | 5.02 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 1.74 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.119 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 90 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 : 1617312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617312 -388.986 -388.986 -342.95263 -330.18517 -144.04307 -554.62966 -388.986 0 1617400 -388.99314 -388.99314 -10.867415 -6.0623143 -11.386336 -15.153595 -388.99314 0 1617500 -388.9933 -388.9933 2.869973 2.5466811 -0.68797192 6.7512098 -388.9933 0 1617600 -388.99331 -388.99331 1.5225207 3.5058298 1.1172421 -0.055509864 -388.99331 0 1617700 -388.99331 -388.99331 -0.15134963 -0.15037565 -0.095358877 -0.20831437 -388.99331 0 1617800 -388.99331 -388.99331 -0.0063645046 -0.0099799559 0.010406734 -0.019520292 -388.99331 0 1617900 -388.99331 -388.99331 -1.9917231e-05 -7.6232103e-05 -6.425348e-06 2.2905756e-05 -388.99331 0 1618000 -388.99331 -388.99331 -6.8077491e-06 -2.0508586e-05 -1.3741136e-05 1.3826474e-05 -388.99331 0 1618100 -388.99331 -388.99331 1.207367e-09 1.6114196e-09 2.7718688e-09 -7.6118735e-10 -388.99331 0 1618126 -388.99331 -388.99331 7.235305e-09 7.0807646e-09 2.0227082e-08 -5.6019321e-09 -388.99331 0 Loop time of 0.819452 on 1 procs for 814 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 = -388.986002263 -388.993310499 -388.993310499 Force two-norm initial, final = 0.818097 2.95834e-11 Force max component initial, final = 0.672377 2.44981e-11 Final line search alpha, max atom move = 1 2.44981e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68942 | 0.68942 | 0.68942 | 0.0 | 84.13 Neigh | 0.038133 | 0.038133 | 0.038133 | 0.0 | 4.65 Comm | 0.02365 | 0.02365 | 0.02365 | 0.0 | 2.89 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.10 Other | | 0.06732 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 82 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 : 1618126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618126 -388.99759 -388.99759 -400.7823 -363.41171 -172.41682 -666.51837 -388.99759 0 1618200 -389.00862 -389.00862 -64.525415 -104.18687 -66.884423 -22.504952 -389.00862 0 1618300 -389.00886 -389.00886 4.5199302 7.8121252 5.5658217 0.18184366 -389.00886 0 1618400 -389.00887 -389.00887 0.11237931 0.47186997 -0.15947738 0.024745355 -389.00887 0 1618500 -389.00887 -389.00887 -0.04573567 -0.085282767 -0.12165511 0.06973087 -389.00887 0 1618572 -389.00887 -389.00887 -0.0028408995 -0.0011068513 0.026137654 -0.033553502 -389.00887 0 Loop time of 0.56459 on 1 procs for 446 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.997591714 -389.008870722 -389.008870722 Force two-norm initial, final = 0.964126 5.19165e-05 Force max component initial, final = 0.807356 4.06445e-05 Final line search alpha, max atom move = 1 4.06445e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4384 | 0.4384 | 0.4384 | 0.0 | 77.65 Neigh | 0.056891 | 0.056891 | 0.056891 | 0.0 | 10.08 Comm | 0.016297 | 0.016297 | 0.016297 | 0.0 | 2.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.08 Other | | 0.05246 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 115 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 : 1618572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618572 -389.03645 -389.03645 -437.3356 -364.07345 -195.09501 -752.83833 -389.03645 0 1618600 -389.04763 -389.04763 24.010962 59.765948 -9.6745512 21.941489 -389.04763 0 1618700 -389.05012 -389.05012 -22.540229 -7.1670513 -10.987835 -49.465802 -389.05012 0 1618800 -389.05042 -389.05042 -16.031811 -22.237812 0.1686854 -26.026306 -389.05042 0 1618900 -389.0506 -389.0506 -13.522676 -26.472494 -6.3675853 -7.7279485 -389.0506 0 1619000 -389.05078 -389.05078 -3.8064024 1.6146013 -3.9609902 -9.0728184 -389.05078 0 1619100 -389.05078 -389.05078 0.10559383 0.049721026 0.21673622 0.050324234 -389.05078 0 1619200 -389.05078 -389.05078 0.00013906842 0.00015185182 7.272343e-05 0.00019263001 -389.05078 0 1619300 -389.05078 -389.05078 -4.4636982e-05 -4.6281687e-05 -4.3966385e-05 -4.3662874e-05 -389.05078 0 1619400 -389.05078 -389.05078 3.1093478e-08 3.7899614e-08 1.7317088e-08 3.8063733e-08 -389.05078 0 1619500 -389.05078 -389.05078 1.6723164e-09 6.3037206e-10 2.8255288e-09 1.5610483e-09 -389.05078 0 1619574 -389.05078 -389.05078 4.123792e-09 -4.2980448e-10 1.3251267e-08 -4.5008704e-10 -389.05078 0 Loop time of 1.13848 on 1 procs for 1002 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 = -389.036454332 -389.050780753 -389.050780753 Force two-norm initial, final = 1.06503 1.64818e-11 Force max component initial, final = 0.910966 1.60149e-11 Final line search alpha, max atom move = 1 1.60149e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86764 | 0.86764 | 0.86764 | 0.0 | 76.21 Neigh | 0.14565 | 0.14565 | 0.14565 | 0.0 | 12.79 Comm | 0.037678 | 0.037678 | 0.037678 | 0.0 | 3.31 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.09 Other | | 0.08631 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 327 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619574 -389.10535 -389.10535 -440.30855 -327.63138 -204.65358 -788.64069 -389.10535 0 1619600 -389.11668 -389.11668 -266.32667 -427.26411 -316.54048 -55.175402 -389.11668 0 1619700 -389.11978 -389.11978 -9.788526 -2.5302044 -26.973468 0.13809463 -389.11978 0 1619800 -389.11984 -389.11984 -0.1183235 1.4009188 -2.1857536 0.42986423 -389.11984 0 1619900 -389.11985 -389.11985 2.1116857 2.1854462 2.2988074 1.8508035 -389.11985 0 1620000 -389.11985 -389.11985 0.057776211 0.052414875 0.068786676 0.052127081 -389.11985 0 1620100 -389.11985 -389.11985 0.044451299 0.14557184 -0.13908056 0.12686261 -389.11985 0 1620200 -389.11985 -389.11985 0.1055129 0.088840206 0.076018512 0.15167997 -389.11985 0 1620300 -389.11985 -389.11985 0.0030485256 -0.00051864889 0.0044678755 0.0051963501 -389.11985 0 1620400 -389.11985 -389.11985 0.013565066 -0.00073543192 0.027316003 0.014114629 -389.11985 0 1620500 -389.11985 -389.11985 0.00019961896 0.00071526608 -0.00031236533 0.00019595614 -389.11985 0 1620600 -389.11985 -389.11985 -0.00012175088 0.00036014838 -0.00056952645 -0.00015587457 -389.11985 0 1620700 -389.11985 -389.11985 -1.4655483e-08 -2.9985464e-08 -3.9525176e-08 2.554419e-08 -389.11985 0 1620749 -389.11985 -389.11985 6.7937862e-09 -9.4034616e-10 1.6313452e-08 5.0082524e-09 -389.11985 0 Loop time of 1.18897 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.105347902 -389.119851242 -389.119851242 Force two-norm initial, final = 1.09078 4.42536e-11 Force max component initial, final = 0.953188 1.96951e-11 Final line search alpha, max atom move = 1 1.96951e-11 Iterations, force evaluations = 1175 2349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99141 | 0.99141 | 0.99141 | 0.0 | 83.38 Neigh | 0.062924 | 0.062924 | 0.062924 | 0.0 | 5.29 Comm | 0.035244 | 0.035244 | 0.035244 | 0.0 | 2.96 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.10 Other | | 0.09801 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620749 -389.19691 -389.19691 -408.72899 -265.23073 -196.91441 -764.04183 -389.19691 0 1620800 -389.20808 -389.20808 -34.720529 -43.02857 -64.008284 2.8752654 -389.20808 0 1620900 -389.20875 -389.20875 -17.173888 -33.375668 2.6442333 -20.79023 -389.20875 0 1621000 -389.20888 -389.20888 -4.7275742 -1.4314009 -12.039189 -0.71213297 -389.20888 0 1621100 -389.20889 -389.20889 -3.2435491 -2.7544322 -3.0551704 -3.9210449 -389.20889 0 1621200 -389.2089 -389.2089 -0.29166923 -0.33831663 -0.15178496 -0.38490609 -389.2089 0 1621300 -389.2089 -389.2089 -0.0046111097 -0.0045887922 -0.0063506919 -0.0028938452 -389.2089 0 1621400 -389.2089 -389.2089 -0.016438922 0.057314859 -0.066560512 -0.040071114 -389.2089 0 1621482 -389.2089 -389.2089 0.0023685504 0.0082164616 -0.0084956824 0.007384872 -389.2089 0 Loop time of 0.833933 on 1 procs for 733 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 = -389.196907734 -389.208898649 -389.208898649 Force two-norm initial, final = 1.03504 1.86378e-05 Force max component initial, final = 0.922448 1.02478e-05 Final line search alpha, max atom move = 1 1.02478e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64214 | 0.64214 | 0.64214 | 0.0 | 77.00 Neigh | 0.097971 | 0.097971 | 0.097971 | 0.0 | 11.75 Comm | 0.027689 | 0.027689 | 0.027689 | 0.0 | 3.32 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.09 Other | | 0.06526 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 219 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621482 -389.2977 -389.2977 -354.81207 -198.35362 -174.58748 -691.49511 -389.2977 0 1621500 -389.30421 -389.30421 33.433774 42.615142 47.055901 10.630278 -389.30421 0 1621600 -389.3062 -389.3062 -0.90029329 2.2857276 -1.5900479 -3.3965596 -389.3062 0 1621700 -389.30624 -389.30624 -0.49651011 0.11948624 -0.82673829 -0.78227827 -389.30624 0 1621800 -389.30624 -389.30624 -0.41822761 -0.43505636 -0.40580532 -0.41382114 -389.30624 0 1621900 -389.30625 -389.30625 -1.1936662 -0.6516572 -1.6764672 -1.2528742 -389.30625 0 1622000 -389.30625 -389.30625 -0.097331261 -0.11586785 -0.081719623 -0.094406314 -389.30625 0 1622100 -389.30625 -389.30625 -0.040569047 -0.058063545 -0.027758722 -0.035884874 -389.30625 0 1622200 -389.30625 -389.30625 -0.077568425 -0.20264071 0.093109967 -0.12317453 -389.30625 0 1622300 -389.30625 -389.30625 -0.005046282 -0.0047974882 -0.0034407236 -0.0069006341 -389.30625 0 1622400 -389.30625 -389.30625 -0.00081873521 -0.00081641521 -0.00073525522 -0.0009045352 -389.30625 0 1622500 -389.30625 -389.30625 -1.2027151e-05 -1.13107e-05 -1.1502367e-05 -1.3268387e-05 -389.30625 0 1622587 -389.30625 -389.30625 -1.4417874e-08 -6.888829e-08 -1.4157142e-07 1.6720609e-07 -389.30625 0 Loop time of 1.10386 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297703098 -389.306245389 -389.306245389 Force two-norm initial, final = 0.92071 3.69925e-10 Force max component initial, final = 0.834102 2.01733e-10 Final line search alpha, max atom move = 1 2.01733e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93437 | 0.93437 | 0.93437 | 0.0 | 84.65 Neigh | 0.04354 | 0.04354 | 0.04354 | 0.0 | 3.94 Comm | 0.032046 | 0.032046 | 0.032046 | 0.0 | 2.90 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.10 Other | | 0.09258 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 95 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 : 1622587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622587 -389.39465 -389.39465 -293.34813 -145.0033 -143.4764 -591.56469 -389.39465 0 1622600 -389.39854 -389.39854 32.121949 26.056209 23.011733 47.297906 -389.39854 0 1622700 -389.40008 -389.40008 -5.020586 -21.703566 14.195878 -7.5540702 -389.40008 0 1622800 -389.4001 -389.4001 -0.080554573 -0.01696051 -0.031322509 -0.1933807 -389.4001 0 1622900 -389.4001 -389.4001 -0.00073915977 -0.021564061 0.019247852 9.8729726e-05 -389.4001 0 1623000 -389.4001 -389.4001 0.003379514 -0.00021125535 0.0048223021 0.0055274952 -389.4001 0 1623100 -389.4001 -389.4001 8.7293915e-05 2.0383791e-05 0.0002919098 -5.041185e-05 -389.4001 0 1623200 -389.4001 -389.4001 1.8058521e-07 -4.066072e-06 1.8488474e-06 2.7589802e-06 -389.4001 0 1623300 -389.4001 -389.4001 2.589043e-08 6.9234534e-08 -1.3530402e-08 2.196716e-08 -389.4001 0 1623400 -389.4001 -389.4001 1.4673402e-09 -3.941645e-09 1.70252e-08 -8.6815342e-09 -389.4001 0 1623479 -389.4001 -389.4001 -4.3681183e-09 -1.7700308e-09 -4.5344422e-09 -6.7998819e-09 -389.4001 0 Loop time of 0.880264 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 = energy tolerance Energy initial, next-to-last, final = -389.394646321 -389.400100479 -389.400100479 Force two-norm initial, final = 0.777543 1.03526e-11 Force max component initial, final = 0.713066 8.1983e-12 Final line search alpha, max atom move = 1 8.1983e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73971 | 0.73971 | 0.73971 | 0.0 | 84.03 Neigh | 0.041429 | 0.041429 | 0.041429 | 0.0 | 4.71 Comm | 0.025736 | 0.025736 | 0.025736 | 0.0 | 2.92 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.10 Other | | 0.07236 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 96 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 : 1623479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623479 -389.47795 -389.47795 -234.46102 -113.98602 -108.79238 -480.60466 -389.47795 0 1623500 -389.4805 -389.4805 -17.467371 -6.2731915 -15.148642 -30.980279 -389.4805 0 1623600 -389.48109 -389.48109 16.647555 19.870878 19.985073 10.086714 -389.48109 0 1623700 -389.4811 -389.4811 -0.10634578 -0.11779407 -0.071044717 -0.13019855 -389.4811 0 1623800 -389.4811 -389.4811 -0.26227449 0.28823493 -0.52079143 -0.55426697 -389.4811 0 1623900 -389.4811 -389.4811 0.0018519358 0.019170098 0.013722547 -0.027336838 -389.4811 0 1624000 -389.4811 -389.4811 7.0566828e-05 6.3190772e-05 7.4738707e-05 7.3771005e-05 -389.4811 0 1624100 -389.4811 -389.4811 9.493261e-06 5.4645082e-05 -3.3643253e-05 7.4779535e-06 -389.4811 0 1624200 -389.4811 -389.4811 1.3699487e-07 -5.969653e-08 9.564856e-07 -4.8580445e-07 -389.4811 0 1624300 -389.4811 -389.4811 4.5357778e-09 4.1590227e-10 3.8975379e-09 9.2938932e-09 -389.4811 0 1624328 -389.4811 -389.4811 -5.0774199e-10 -1.5484422e-09 5.1153424e-10 -4.8631799e-10 -389.4811 0 Loop time of 0.815818 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477952127 -389.481100825 -389.481100825 Force two-norm initial, final = 0.626968 2.55116e-12 Force max component initial, final = 0.579019 1.86453e-12 Final line search alpha, max atom move = 1 1.86453e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6901 | 0.6901 | 0.6901 | 0.0 | 84.59 Neigh | 0.033276 | 0.033276 | 0.033276 | 0.0 | 4.08 Comm | 0.023967 | 0.023967 | 0.023967 | 0.0 | 2.94 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.10 Other | | 0.06745 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 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 : 1624328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624328 -389.54148 -389.54148 -178.78 -99.705848 -73.72787 -362.90628 -389.54148 0 1624400 -389.54301 -389.54301 6.1093946 8.7006343 5.4326642 4.1948854 -389.54301 0 1624500 -389.54305 -389.54305 -0.22290762 0.15485188 -0.4273952 -0.39617955 -389.54305 0 1624600 -389.54305 -389.54305 -0.75244671 -0.76202608 -0.15394116 -1.3413729 -389.54305 0 1624700 -389.54305 -389.54305 -0.071584467 -0.005103645 -0.072533841 -0.13711591 -389.54305 0 1624800 -389.54305 -389.54305 0.009958967 -0.042622953 0.19481361 -0.12231375 -389.54305 0 1624900 -389.54305 -389.54305 0.027774588 0.068720724 -0.077022251 0.091625293 -389.54305 0 1625000 -389.54305 -389.54305 -0.13711276 -0.11728767 -0.17120618 -0.12284442 -389.54305 0 1625064 -389.54305 -389.54305 -0.0015553221 -0.00099761144 -0.0046387702 0.00097041524 -389.54305 0 Loop time of 0.74342 on 1 procs for 736 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 = -389.54147528 -389.543051166 -389.543051166 Force two-norm initial, final = 0.473719 3.13376e-05 Force max component initial, final = 0.437056 6.50399e-06 Final line search alpha, max atom move = 1 6.50399e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63007 | 0.63007 | 0.63007 | 0.0 | 84.75 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 3.86 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 2.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.10 Other | | 0.06208 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 64 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 : 1625064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625064 -389.58208 -389.58208 -120.46856 -82.722151 -39.835264 -238.84826 -389.58208 0 1625100 -389.58262 -389.58262 4.7015271 4.9874102 2.2079205 6.9092505 -389.58262 0 1625200 -389.58268 -389.58268 1.853078 0.83181521 0.41394509 4.3134738 -389.58268 0 1625300 -389.58268 -389.58268 0.84131437 -0.32693333 0.098630581 2.7522459 -389.58268 0 1625400 -389.58268 -389.58268 0.95686661 0.85812842 0.29010348 1.7223679 -389.58268 0 1625500 -389.58268 -389.58268 0.18507078 0.15704001 0.20011142 0.19806091 -389.58268 0 1625566 -389.58268 -389.58268 0.014590254 0.014943343 0.0069189784 0.021908441 -389.58268 0 Loop time of 0.527407 on 1 procs for 502 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 = -389.582081162 -389.58268135 -389.58268135 Force two-norm initial, final = 0.314687 3.30796e-05 Force max component initial, final = 0.287575 2.63802e-05 Final line search alpha, max atom move = 1 2.63802e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4421 | 0.4421 | 0.4421 | 0.0 | 83.83 Neigh | 0.024996 | 0.024996 | 0.024996 | 0.0 | 4.74 Comm | 0.015374 | 0.015374 | 0.015374 | 0.0 | 2.92 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.10 Other | | 0.04432 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1625566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625566 -389.59921 -389.59921 -58.403778 -52.890341 -8.6732505 -113.64774 -389.59921 0 1625600 -389.59931 -389.59931 -0.94263079 -1.5911534 -0.80336829 -0.43337069 -389.59931 0 1625700 -389.59932 -389.59932 -1.3940375 -1.4377043 -0.86756234 -1.8768458 -389.59932 0 1625800 -389.59932 -389.59932 -0.051613298 0.35405523 -1.1676489 0.65875379 -389.59932 0 1625900 -389.59932 -389.59932 -0.64188141 -0.47283772 -0.73082352 -0.721983 -389.59932 0 1626000 -389.59932 -389.59932 -0.21110044 -0.23950737 -0.1809441 -0.21284985 -389.59932 0 1626100 -389.59932 -389.59932 0.00017733009 9.5667254e-05 0.00032064121 0.00011568179 -389.59932 0 1626200 -389.59932 -389.59932 3.619038e-06 7.4380723e-06 -2.8894591e-06 6.3085009e-06 -389.59932 0 1626300 -389.59932 -389.59932 -1.6369321e-07 -1.5046938e-07 -1.7243543e-07 -1.6817481e-07 -389.59932 0 1626400 -389.59932 -389.59932 -6.3673613e-09 1.3277038e-08 -2.9508839e-08 -2.8702827e-09 -389.59932 0 1626402 -389.59932 -389.59932 -1.5277251e-09 3.2109834e-09 -5.0595221e-09 -2.7346367e-09 -389.59932 0 Loop time of 0.808804 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599210679 -389.599323942 -389.599323942 Force two-norm initial, final = 0.153443 9.83248e-12 Force max component initial, final = 0.13681 6.0899e-12 Final line search alpha, max atom move = 1 6.0899e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7026 | 0.7026 | 0.7026 | 0.0 | 86.87 Neigh | 0.013762 | 0.013762 | 0.013762 | 0.0 | 1.70 Comm | 0.022759 | 0.022759 | 0.022759 | 0.0 | 2.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.10 Other | | 0.06873 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1626402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626402 -389.59463 -389.59463 1.9382047 -16.725166 17.558702 4.9810779 -389.59463 0 1626500 -389.59464 -389.59464 0.00011298357 -0.0037247307 0.0051593544 -0.001095673 -389.59464 0 1626600 -389.59464 -389.59464 -0.00013340359 -2.1852326e-05 -0.0002505656 -0.00012779286 -389.59464 0 1626662 -389.59464 -389.59464 -2.1207286e-06 2.2445553e-05 -1.4168551e-05 -1.4639188e-05 -389.59464 0 Loop time of 0.270539 on 1 procs for 260 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 = -389.594634573 -389.594640064 -389.594640064 Force two-norm initial, final = 0.0310385 3.70842e-08 Force max component initial, final = 0.0211356 2.70189e-08 Final line search alpha, max atom move = 1 2.70189e-08 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23877 | 0.23877 | 0.23877 | 0.0 | 88.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007376 | 0.007376 | 0.007376 | 0.0 | 2.73 Output | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.01 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.11 Other | | 0.02407 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1626662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626662 -389.57203 -389.57203 56.415454 20.138348 37.220375 111.88764 -389.57203 0 1626700 -389.57218 -389.57218 20.720494 10.848064 29.93012 21.383299 -389.57218 0 1626800 -389.57219 -389.57219 -1.1173652 -0.8589279 -2.3457003 -0.14746734 -389.57219 0 1626900 -389.57219 -389.57219 -1.396149 -1.941867 -1.9415789 -0.30500112 -389.57219 0 1627000 -389.57219 -389.57219 -0.37233009 -1.3684175 0.0052047695 0.24622246 -389.57219 0 1627100 -389.57219 -389.57219 -0.026644188 -0.024728745 -0.017551479 -0.03765234 -389.57219 0 1627200 -389.57219 -389.57219 -0.032537052 -0.0058103662 -0.053564689 -0.038236102 -389.57219 0 1627300 -389.57219 -389.57219 -0.0053105281 -0.0023851156 -0.0069012331 -0.0066452354 -389.57219 0 1627400 -389.57219 -389.57219 -0.00069663871 -0.00072085238 -0.00070869722 -0.00066036654 -389.57219 0 1627431 -389.57219 -389.57219 2.1160904e-06 -6.8743027e-06 1.2056769e-05 1.1658048e-06 -389.57219 0 Loop time of 0.782901 on 1 procs for 769 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 = -389.572031767 -389.572189346 -389.572189346 Force two-norm initial, final = 0.148435 1.68146e-08 Force max component initial, final = 0.134681 1.45142e-08 Final line search alpha, max atom move = 1 1.45142e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67822 | 0.67822 | 0.67822 | 0.0 | 86.63 Neigh | 0.014136 | 0.014136 | 0.014136 | 0.0 | 1.81 Comm | 0.021747 | 0.021747 | 0.021747 | 0.0 | 2.78 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.10 Other | | 0.06786 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1627431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627431 -389.53638 -389.53638 101.91222 53.528523 49.1329 203.07523 -389.53638 0 1627500 -389.53682 -389.53682 -2.3337045 -5.238791 0.88812288 -2.6504455 -389.53682 0 1627600 -389.53684 -389.53684 0.37995431 -0.58845252 0.6672697 1.0610458 -389.53684 0 1627700 -389.53684 -389.53684 0.27710929 0.15849437 0.43720669 0.23562682 -389.53684 0 1627800 -389.53684 -389.53684 0.13232143 0.16109547 0.1019913 0.13387752 -389.53684 0 1627900 -389.53684 -389.53684 -0.0029062011 -0.0085314777 0.00081762358 -0.0010047491 -389.53684 0 1628000 -389.53684 -389.53684 -4.4744992e-06 -9.9781542e-06 -6.6341104e-06 3.1887668e-06 -389.53684 0 1628100 -389.53684 -389.53684 1.0640106e-05 1.0394849e-05 9.0750407e-06 1.2450429e-05 -389.53684 0 1628188 -389.53684 -389.53684 3.8384747e-09 8.568839e-09 2.7346788e-09 2.1190644e-10 -389.53684 0 Loop time of 0.758431 on 1 procs for 757 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 = -389.536380285 -389.536836975 -389.536836975 Force two-norm initial, final = 0.265842 1.778e-11 Force max component initial, final = 0.244464 1.03169e-11 Final line search alpha, max atom move = 1 1.03169e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65072 | 0.65072 | 0.65072 | 0.0 | 85.80 Neigh | 0.021882 | 0.021882 | 0.021882 | 0.0 | 2.89 Comm | 0.021642 | 0.021642 | 0.021642 | 0.0 | 2.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.10 Other | | 0.06331 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1628188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628188 -389.56615 -389.56615 -78.170009 -31.237759 -47.137216 -156.13505 -389.56615 0 1628200 -389.56637 -389.56637 -10.544029 -7.8784322 -8.6230351 -15.130619 -389.56637 0 1628300 -389.56644 -389.56644 3.932778 3.8966044 0.11233263 7.789397 -389.56644 0 1628400 -389.56645 -389.56645 1.430567 2.7839278 0.31266529 1.195108 -389.56645 0 1628500 -389.56645 -389.56645 1.5427619 1.5229171 0.37618184 2.7291866 -389.56645 0 1628600 -389.56645 -389.56645 -0.33703344 -0.47495496 -0.22924393 -0.30690143 -389.56645 0 1628700 -389.56645 -389.56645 0.00082310962 0.0033591806 -0.00026323895 -0.00062661278 -389.56645 0 1628800 -389.56645 -389.56645 7.5341627e-07 4.4380779e-07 3.0821148e-06 -1.2656737e-06 -389.56645 0 1628880 -389.56645 -389.56645 -7.2791055e-09 -1.4603013e-09 -5.190194e-09 -1.5186821e-08 -389.56645 0 Loop time of 0.707839 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 = -389.566145163 -389.566450089 -389.566450089 Force two-norm initial, final = 0.205823 2.99224e-11 Force max component initial, final = 0.187984 1.82857e-11 Final line search alpha, max atom move = 1 1.82857e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60393 | 0.60393 | 0.60393 | 0.0 | 85.32 Neigh | 0.023477 | 0.023477 | 0.023477 | 0.0 | 3.32 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.83 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.10 Other | | 0.05957 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1628880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628880 -389.52489 -389.52489 133.7722 74.931726 59.378464 267.00642 -389.52489 0 1628900 -389.52544 -389.52544 -59.416825 -14.887384 -102.44384 -60.919254 -389.52544 0 1629000 -389.52558 -389.52558 0.62019553 0.73239596 0.55531129 0.57287936 -389.52558 0 1629100 -389.52559 -389.52559 -0.11694857 -0.38428692 0.20630121 -0.17286001 -389.52559 0 1629200 -389.52559 -389.52559 -0.23572817 0.20804289 -0.2226288 -0.69259861 -389.52559 0 1629300 -389.52559 -389.52559 0.004054341 0.0027400108 0.0047112032 0.0047118089 -389.52559 0 1629400 -389.52559 -389.52559 9.5870222e-06 -1.3425302e-05 -9.1411765e-06 5.1327545e-05 -389.52559 0 1629500 -389.52559 -389.52559 4.7906355e-07 3.475351e-06 -6.5148388e-06 4.4766785e-06 -389.52559 0 1629600 -389.52559 -389.52559 -1.7865227e-09 -5.5864364e-09 -1.5803267e-08 1.6030135e-08 -389.52559 0 1629645 -389.52559 -389.52559 4.305685e-10 4.3483018e-09 2.0381468e-09 -5.0947431e-09 -389.52559 0 Loop time of 0.782358 on 1 procs for 765 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 = -389.524890547 -389.525589107 -389.525589107 Force two-norm initial, final = 0.347694 1.06483e-11 Force max component initial, final = 0.321435 6.13271e-12 Final line search alpha, max atom move = 1 6.13271e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66693 | 0.66693 | 0.66693 | 0.0 | 85.25 Neigh | 0.026656 | 0.026656 | 0.026656 | 0.0 | 3.41 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 2.85 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.09 Other | | 0.06558 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1629645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629645 -389.48098 -389.48098 156.41126 92.27627 58.066877 318.89064 -389.48098 0 1629700 -389.4819 -389.4819 -2.5768546 8.2181914 1.0800033 -17.028759 -389.4819 0 1629800 -389.48195 -389.48195 0.15471603 0.15655188 0.15087812 0.15671809 -389.48195 0 1629900 -389.48195 -389.48195 0.023948888 0.015101008 0.03918008 0.017565577 -389.48195 0 1630000 -389.48195 -389.48195 0.0062310324 0.014802373 0.0064666328 -0.0025759081 -389.48195 0 1630100 -389.48195 -389.48195 2.4002793e-05 0.0002190906 0.00039739862 -0.00054448085 -389.48195 0 1630200 -389.48195 -389.48195 -6.1043556e-06 -8.9744379e-06 -6.7509811e-06 -2.5876479e-06 -389.48195 0 1630236 -389.48195 -389.48195 2.3737801e-05 1.2277232e-05 2.489984e-05 3.403633e-05 -389.48195 0 Loop time of 0.616936 on 1 procs for 591 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 = -389.480978335 -389.481947158 -389.481947158 Force two-norm initial, final = 0.412294 5.44246e-08 Force max component initial, final = 0.383969 4.09774e-08 Final line search alpha, max atom move = 1 4.09774e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51576 | 0.51576 | 0.51576 | 0.0 | 83.60 Neigh | 0.030892 | 0.030892 | 0.030892 | 0.0 | 5.01 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 2.96 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.09 Other | | 0.05134 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1630236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630236 -389.43919 -389.43919 165.97695 98.794895 52.486211 346.64974 -389.43919 0 1630300 -389.44024 -389.44024 -28.304458 -32.47278 6.8847611 -59.325354 -389.44024 0 1630400 -389.4403 -389.4403 1.408457 1.8500249 0.75797928 1.6173667 -389.4403 0 1630500 -389.4403 -389.4403 0.34501949 0.16758079 0.2974876 0.56999009 -389.4403 0 1630600 -389.4403 -389.4403 -0.5911426 -0.7096599 -0.55427334 -0.50949455 -389.4403 0 1630700 -389.4403 -389.4403 -0.00019922294 -0.012238151 0.0034145075 0.0082259746 -389.4403 0 1630800 -389.4403 -389.4403 -2.009205e-06 -4.6528224e-06 -1.4295716e-06 5.4778927e-08 -389.4403 0 1630900 -389.4403 -389.4403 -4.9094805e-08 -5.9096898e-08 -5.2985173e-08 -3.5202345e-08 -389.4403 0 1631000 -389.4403 -389.4403 -3.836639e-09 3.4508515e-09 6.9749884e-08 -8.4710652e-08 -389.4403 0 1631059 -389.4403 -389.4403 3.9456718e-09 2.4419376e-09 4.3191342e-09 5.0759436e-09 -389.4403 0 Loop time of 0.787365 on 1 procs for 823 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 = -389.439193542 -389.440301945 -389.440301945 Force two-norm initial, final = 0.444719 8.84898e-12 Force max component initial, final = 0.417491 6.11239e-12 Final line search alpha, max atom move = 1 6.11239e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66471 | 0.66471 | 0.66471 | 0.0 | 84.42 Neigh | 0.035083 | 0.035083 | 0.035083 | 0.0 | 4.46 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 2.89 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.09 Other | | 0.06392 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1631059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631059 -389.40327 -389.40327 162.62074 92.944405 44.592257 350.32555 -389.40327 0 1631100 -389.40417 -389.40417 8.5659225 -7.7622848 30.707576 2.7524768 -389.40417 0 1631200 -389.40435 -389.40435 -6.1588848 -10.543274 -9.4580993 1.5247191 -389.40435 0 1631300 -389.40435 -389.40435 -0.22850901 -0.4544748 -0.19991125 -0.031140988 -389.40435 0 1631400 -389.40435 -389.40435 -0.49439067 -0.61029157 -0.53818915 -0.33469129 -389.40435 0 1631500 -389.40435 -389.40435 0.24485716 0.35594109 0.20414206 0.17448832 -389.40435 0 1631600 -389.40435 -389.40435 -0.01584191 -0.020877795 -0.032786884 0.0061389488 -389.40435 0 1631700 -389.40435 -389.40435 -5.3487815e-05 -0.00033535026 -4.2185284e-05 0.0002170721 -389.40435 0 1631708 -389.40435 -389.40435 8.8098305e-06 1.7085293e-05 1.4314825e-05 -4.9706258e-06 -389.40435 0 Loop time of 0.635348 on 1 procs for 649 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 = -389.403273139 -389.404347476 -389.404347476 Force two-norm initial, final = 0.444902 8.55408e-08 Force max component initial, final = 0.422027 2.19901e-08 Final line search alpha, max atom move = 1 2.19901e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.542 | 0.542 | 0.542 | 0.0 | 85.31 Neigh | 0.022294 | 0.022294 | 0.022294 | 0.0 | 3.51 Comm | 0.018012 | 0.018012 | 0.018012 | 0.0 | 2.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.09 Other | | 0.05231 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1631708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631708 -389.37557 -389.37557 147.38927 74.622826 36.530016 331.01498 -389.37557 0 1631800 -389.37643 -389.37643 11.208834 20.406705 6.8572731 6.3625256 -389.37643 0 1631900 -389.37645 -389.37645 -0.44490054 -0.39354986 -0.44576437 -0.49538739 -389.37645 0 1632000 -389.37645 -389.37645 -0.10131232 -0.10592671 -0.11833658 -0.079673655 -389.37645 0 1632100 -389.37645 -389.37645 -0.37544827 -0.13640366 -0.80366577 -0.18627538 -389.37645 0 1632200 -389.37645 -389.37645 -0.0077778266 0.011285111 -0.041167093 0.0065485022 -389.37645 0 1632300 -389.37645 -389.37645 -0.0036782581 0.00046932112 -0.010806116 -0.00069797919 -389.37645 0 1632400 -389.37645 -389.37645 -0.01272556 -0.015501389 -0.0029579251 -0.019717366 -389.37645 0 1632496 -389.37645 -389.37645 1.2803817e-07 3.4889685e-06 6.2869022e-06 -9.3917561e-06 -389.37645 0 Loop time of 0.792355 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375566736 -389.376448629 -389.376448629 Force two-norm initial, final = 0.414845 2.78212e-08 Force max component initial, final = 0.398869 1.13152e-08 Final line search alpha, max atom move = 1 1.13152e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66404 | 0.66404 | 0.66404 | 0.0 | 83.81 Neigh | 0.038806 | 0.038806 | 0.038806 | 0.0 | 4.90 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 2.92 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.10 Other | | 0.06543 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1632496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632496 -389.35716 -389.35716 125.15372 48.989835 31.533914 294.93742 -389.35716 0 1632500 -389.35726 -389.35726 -51.415399 -156.19117 -87.822074 89.767045 -389.35726 0 1632600 -389.35778 -389.35778 -0.92796519 0.92807964 -3.6843452 -0.027630037 -389.35778 0 1632700 -389.35778 -389.35778 0.28383784 -0.27427719 0.29812534 0.82766538 -389.35778 0 1632800 -389.35778 -389.35778 0.20102142 0.17757296 0.13329899 0.29219231 -389.35778 0 1632900 -389.35778 -389.35778 0.061839925 0.053532774 0.067674724 0.064312278 -389.35778 0 1633000 -389.35778 -389.35778 0.0078875514 0.011056348 0.0064323731 0.0061739328 -389.35778 0 1633100 -389.35778 -389.35778 1.4783938e-05 -1.9960051e-05 8.5486173e-05 -2.1174309e-05 -389.35778 0 1633200 -389.35778 -389.35778 2.0641195e-09 4.3656503e-07 4.1305435e-06 -4.5609161e-06 -389.35778 0 1633300 -389.35778 -389.35778 1.0268803e-10 1.6388588e-08 -1.0571473e-08 -5.5090513e-09 -389.35778 0 1633325 -389.35778 -389.35778 6.5171142e-09 3.9581968e-08 -3.4282625e-09 -1.6602363e-08 -389.35778 0 Loop time of 0.846308 on 1 procs for 829 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 = -389.357164338 -389.35778144 -389.35778144 Force two-norm initial, final = 0.364587 5.21289e-11 Force max component initial, final = 0.355483 4.77176e-11 Final line search alpha, max atom move = 1 4.77176e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72194 | 0.72194 | 0.72194 | 0.0 | 85.30 Neigh | 0.028234 | 0.028234 | 0.028234 | 0.0 | 3.34 Comm | 0.023824 | 0.023824 | 0.023824 | 0.0 | 2.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.07132 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1633325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633325 -389.34822 -389.34822 98.211403 18.592892 29.476583 246.56473 -389.34822 0 1633400 -389.34857 -389.34857 -2.9107001 -3.5078093 -2.9959226 -2.2283686 -389.34857 0 1633500 -389.34859 -389.34859 -0.93738887 -0.30763614 -1.7094748 -0.79505566 -389.34859 0 1633600 -389.34859 -389.34859 -0.0051637305 -0.34460141 0.95395546 -0.62484524 -389.34859 0 1633700 -389.34859 -389.34859 0.0074688217 0.0034341874 -0.026463354 0.045435632 -389.34859 0 1633800 -389.34859 -389.34859 0.016394012 0.020525164 0.0051619661 0.023494906 -389.34859 0 1633900 -389.34859 -389.34859 0.00033989618 -0.00045078446 0.0010722332 0.00039823979 -389.34859 0 1633905 -389.34859 -389.34859 -0.0012888148 0.0069477122 -0.007720493 -0.0030936637 -389.34859 0 Loop time of 0.57132 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 = -389.348222887 -389.348590357 -389.348590357 Force two-norm initial, final = 0.301515 1.34627e-05 Force max component initial, final = 0.297243 9.30983e-06 Final line search alpha, max atom move = 1 9.30983e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49553 | 0.49553 | 0.49553 | 0.0 | 86.73 Neigh | 0.011368 | 0.011368 | 0.011368 | 0.0 | 1.99 Comm | 0.015872 | 0.015872 | 0.015872 | 0.0 | 2.78 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.03 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.09 Other | | 0.04789 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1633905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633905 -389.3482 -389.3482 68.646916 -13.629016 28.888366 190.6814 -389.3482 0 1634000 -389.3484 -389.3484 3.9609 2.8808349 7.7302955 1.2715696 -389.3484 0 1634100 -389.3484 -389.3484 1.3075938 0.13939033 0.76947012 3.0139208 -389.3484 0 1634200 -389.3484 -389.3484 1.7762951 3.6558721 1.4125598 0.26045345 -389.3484 0 1634300 -389.3484 -389.3484 -0.14768807 -0.62013366 0.12342724 0.053642203 -389.3484 0 1634400 -389.3484 -389.3484 -0.12793674 -0.037454706 -0.33485914 -0.011496392 -389.3484 0 1634500 -389.3484 -389.3484 -0.01069187 -0.0069374125 -0.011311016 -0.01382718 -389.3484 0 1634600 -389.3484 -389.3484 -0.010738709 -0.030962128 -0.0049957793 0.0037417804 -389.3484 0 1634623 -389.3484 -389.3484 0.0014324829 0.0032303548 -0.00052569476 0.0015927886 -389.3484 0 Loop time of 0.804689 on 1 procs for 718 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 = -389.348204411 -389.348402747 -389.348402747 Force two-norm initial, final = 0.234531 7.66636e-06 Force max component initial, final = 0.229912 3.8957e-06 Final line search alpha, max atom move = 1 3.8957e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69835 | 0.69835 | 0.69835 | 0.0 | 86.79 Neigh | 0.020384 | 0.020384 | 0.020384 | 0.0 | 2.53 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 2.46 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.09 Other | | 0.0653 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1634623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634623 -389.35604 -389.35604 38.82596 -44.15513 28.210439 132.42257 -389.35604 0 1634700 -389.35616 -389.35616 -0.8807141 -2.6022104 0.42546733 -0.46539925 -389.35616 0 1634800 -389.35617 -389.35617 -0.48888613 -0.055662431 -1.1084343 -0.30256162 -389.35617 0 1634900 -389.35617 -389.35617 -0.031461771 -0.13963336 0.038227036 0.0070210133 -389.35617 0 1635000 -389.35617 -389.35617 -0.00078321531 -0.0012520622 0.0015015025 -0.0025990863 -389.35617 0 1635100 -389.35617 -389.35617 -7.9284598e-07 2.1007879e-07 -1.5375409e-07 -2.4348626e-06 -389.35617 0 1635185 -389.35617 -389.35617 -8.167332e-09 -5.9418516e-09 -1.0088706e-08 -8.4714378e-09 -389.35617 0 Loop time of 0.544029 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 = -389.356038065 -389.356167953 -389.356167953 Force two-norm initial, final = 0.174932 2.18223e-11 Force max component initial, final = 0.159685 1.21663e-11 Final line search alpha, max atom move = 1 1.21663e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46791 | 0.46791 | 0.46791 | 0.0 | 86.01 Neigh | 0.016254 | 0.016254 | 0.016254 | 0.0 | 2.99 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 2.78 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.04415 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1635185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635185 -389.37012 -389.37012 12.072818 -68.192712 27.422512 76.988654 -389.37012 0 1635200 -389.37025 -389.37025 -6.6317511 -2.7379311 -12.322121 -4.8352014 -389.37025 0 1635300 -389.37026 -389.37026 -0.27660321 -0.41326517 -0.070200777 -0.34634369 -389.37026 0 1635400 -389.37026 -389.37026 -0.15839796 0.42178472 -0.53863566 -0.35834294 -389.37026 0 1635500 -389.37026 -389.37026 -0.028274617 -0.0049180645 -0.0072735022 -0.072632286 -389.37026 0 1635600 -389.37026 -389.37026 0.00018770421 0.00060232656 0.00068892916 -0.00072814308 -389.37026 0 1635700 -389.37026 -389.37026 0.00012783254 0.00017667717 1.0233378e-05 0.00019658708 -389.37026 0 1635800 -389.37026 -389.37026 -3.8498216e-06 -4.2198202e-06 -3.106183e-06 -4.2234616e-06 -389.37026 0 1635900 -389.37026 -389.37026 4.0955108e-09 -1.2567692e-08 1.0190348e-08 1.4663876e-08 -389.37026 0 1636000 -389.37026 -389.37026 -1.5738926e-08 -1.5250377e-08 -1.3337465e-08 -1.8628935e-08 -389.37026 0 1636021 -389.37026 -389.37026 4.7077424e-10 8.5330819e-09 8.0083438e-09 -1.5129103e-08 -389.37026 0 Loop time of 0.795836 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 = -389.370122127 -389.370257211 -389.370257211 Force two-norm initial, final = 0.135068 2.41173e-11 Force max component initial, final = 0.092844 1.82432e-11 Final line search alpha, max atom move = 1 1.82432e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69727 | 0.69727 | 0.69727 | 0.0 | 87.62 Neigh | 0.0085413 | 0.0085413 | 0.0085413 | 0.0 | 1.07 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 2.73 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.06729 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1636021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636021 -389.38821 -389.38821 -9.4948045 -83.455361 26.584547 28.3864 -389.38821 0 1636100 -389.38837 -389.38837 0.0080306329 0.1638622 -0.14469655 0.0049262544 -389.38837 0 1636200 -389.38837 -389.38837 0.0033165174 -0.0023625285 -0.00055261803 0.012864699 -389.38837 0 1636297 -389.38837 -389.38837 -0.0049936947 -0.0058528307 -0.0050595867 -0.0040686666 -389.38837 0 Loop time of 0.288733 on 1 procs for 276 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 = -389.388207723 -389.388369454 -389.388369454 Force two-norm initial, final = 0.120508 1.05708e-05 Force max component initial, final = 0.100644 7.0591e-06 Final line search alpha, max atom move = 1 7.0591e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24878 | 0.24878 | 0.24878 | 0.0 | 86.16 Neigh | 0.0065613 | 0.0065613 | 0.0065613 | 0.0 | 2.27 Comm | 0.0079935 | 0.0079935 | 0.0079935 | 0.0 | 2.77 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.10 Other | | 0.02508 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1636297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636297 -389.40733 -389.40733 -24.587206 -89.749062 26.253949 -10.266506 -389.40733 0 1636300 -389.40736 -389.40736 44.428733 133.51246 -30.221222 29.994962 -389.40736 0 1636400 -389.4075 -389.4075 -0.16806907 0.094644751 -0.53182167 -0.067030301 -389.4075 0 1636500 -389.4075 -389.4075 -0.016329071 -0.039786486 -0.044168748 0.034968021 -389.4075 0 1636600 -389.4075 -389.4075 -0.00093103934 0.014283518 -0.0070182595 -0.010058377 -389.4075 0 1636694 -389.4075 -389.4075 -0.00044825781 0.0031417828 -0.0030027438 -0.0014838123 -389.4075 0 Loop time of 0.397904 on 1 procs for 397 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 = -389.407334841 -389.407499611 -389.407499611 Force two-norm initial, final = 0.122282 5.71992e-06 Force max component initial, final = 0.108231 3.7891e-06 Final line search alpha, max atom move = 1 3.7891e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35092 | 0.35092 | 0.35092 | 0.0 | 88.19 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.20 Comm | 0.010748 | 0.010748 | 0.010748 | 0.0 | 2.70 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.02 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.10 Other | | 0.03497 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1636694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636694 -389.42393 -389.42393 -29.248906 -83.629666 28.427325 -32.544376 -389.42393 0 1636700 -389.42403 -389.42403 28.003741 53.761803 1.556268 28.693151 -389.42403 0 1636800 -389.42405 -389.42405 -1.8645671 -2.0905445 -3.2462397 -0.25691702 -389.42405 0 1636900 -389.42405 -389.42405 -0.30935332 -0.062552295 -0.70324708 -0.16226059 -389.42405 0 1637000 -389.42405 -389.42405 -0.11509361 -0.148595 -0.11368533 -0.083000502 -389.42405 0 1637100 -389.42405 -389.42405 -0.0045190173 -0.0039408139 -0.0043578683 -0.0052583697 -389.42405 0 1637200 -389.42405 -389.42405 -4.5161682e-05 -6.3603556e-05 -4.6843284e-05 -2.5038208e-05 -389.42405 0 1637300 -389.42405 -389.42405 -2.3212943e-07 -3.3845999e-07 -2.6813755e-07 -8.9790756e-08 -389.42405 0 1637321 -389.42405 -389.42405 1.0040262e-07 9.5729345e-08 6.4829537e-08 1.4064897e-07 -389.42405 0 Loop time of 0.603678 on 1 procs for 627 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 = -389.423928637 -389.424050152 -389.424050152 Force two-norm initial, final = 0.119478 2.8537e-10 Force max component initial, final = 0.100847 1.696e-10 Final line search alpha, max atom move = 1 1.696e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53407 | 0.53407 | 0.53407 | 0.0 | 88.47 Neigh | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.13 Comm | 0.016382 | 0.016382 | 0.016382 | 0.0 | 2.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.05165 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1637321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637321 -389.43406 -389.43406 -21.874712 -65.345453 34.820615 -35.099298 -389.43406 0 1637400 -389.43411 -389.43411 -2.0894049 -1.0656839 -3.0297992 -2.1727316 -389.43411 0 1637500 -389.43411 -389.43411 -0.54545127 -0.1903803 -1.0920713 -0.35390217 -389.43411 0 1637600 -389.43411 -389.43411 -0.35275139 -0.43213459 -0.038754208 -0.58736538 -389.43411 0 1637700 -389.43411 -389.43411 0.065269316 0.08762252 0.062448658 0.045736769 -389.43411 0 1637800 -389.43411 -389.43411 6.3206813e-05 9.6538129e-05 -3.5616936e-05 0.00012869925 -389.43411 0 1637900 -389.43411 -389.43411 3.9617847e-05 3.8643021e-05 9.2720094e-05 -1.2509575e-05 -389.43411 0 1638000 -389.43411 -389.43411 -2.7319613e-06 -2.7864148e-06 -1.9243791e-06 -3.48509e-06 -389.43411 0 1638100 -389.43411 -389.43411 -6.6321223e-11 9.5789809e-09 3.4909311e-09 -1.3268876e-08 -389.43411 0 1638155 -389.43411 -389.43411 2.2162199e-08 1.6052793e-08 2.7437647e-08 2.2996158e-08 -389.43411 0 Loop time of 0.791506 on 1 procs for 834 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 = -389.434061331 -389.434110237 -389.434110237 Force two-norm initial, final = 0.101097 4.93115e-11 Force max component initial, final = 0.0787945 3.30809e-11 Final line search alpha, max atom move = 1 3.30809e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7008 | 0.7008 | 0.7008 | 0.0 | 88.54 Neigh | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.10 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 2.73 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.06742 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1638155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638155 -389.43386 -389.43386 -4.0196311 -39.762331 45.698489 -17.995051 -389.43386 0 1638200 -389.43386 -389.43386 0.79641238 0.82164788 -0.92815516 2.4957444 -389.43386 0 1638300 -389.43386 -389.43386 0.15107064 0.17496577 0.3014066 -0.023160444 -389.43386 0 1638400 -389.43386 -389.43386 0.010014313 0.012046097 0.0020698695 0.015926972 -389.43386 0 1638500 -389.43386 -389.43386 0.0037924856 0.008131392 0.0077562588 -0.0045101939 -389.43386 0 1638600 -389.43386 -389.43386 1.3601518e-05 6.1965637e-05 3.5117837e-05 -5.6278918e-05 -389.43386 0 1638700 -389.43386 -389.43386 1.1766852e-08 -4.5513269e-09 2.167875e-08 1.8173132e-08 -389.43386 0 1638747 -389.43386 -389.43386 -2.6213588e-09 -3.6773771e-09 3.3679684e-09 -7.5546677e-09 -389.43386 0 Loop time of 0.566748 on 1 procs for 592 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 = -389.43385546 -389.433860892 -389.433860892 Force two-norm initial, final = 0.0762475 1.41678e-11 Force max component initial, final = 0.0551019 9.10935e-12 Final line search alpha, max atom move = 1 9.10935e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50171 | 0.50171 | 0.50171 | 0.0 | 88.52 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.14 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 2.67 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.10 Other | | 0.04842 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1638747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638747 -389.42 -389.42 21.953109 -13.068988 60.978647 17.949667 -389.42 0 1638800 -389.42008 -389.42008 -0.64677524 -3.0432333 -1.2753028 2.3782103 -389.42008 0 1638900 -389.42008 -389.42008 0.066456907 0.21044763 -0.047086936 0.036010032 -389.42008 0 1639000 -389.42008 -389.42008 0.022246876 -0.017151499 0.035226965 0.048665162 -389.42008 0 1639100 -389.42008 -389.42008 1.2434399e-06 -0.00026252101 0.00042451402 -0.00015826269 -389.42008 0 1639200 -389.42008 -389.42008 -1.0613821e-06 -3.4756138e-07 -1.2132913e-06 -1.6232938e-06 -389.42008 0 1639261 -389.42008 -389.42008 -3.296099e-09 -4.7030359e-09 -5.8011749e-10 -4.6051435e-09 -389.42008 0 Loop time of 0.477744 on 1 procs for 514 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 = -389.420004722 -389.420082904 -389.420082904 Force two-norm initial, final = 0.0841667 4.10647e-11 Force max component initial, final = 0.0735257 1.02756e-11 Final line search alpha, max atom move = 1 1.02756e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42182 | 0.42182 | 0.42182 | 0.0 | 88.29 Neigh | 0.00283 | 0.00283 | 0.00283 | 0.0 | 0.59 Comm | 0.012923 | 0.012923 | 0.012923 | 0.0 | 2.71 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.09 Other | | 0.03961 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1639261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639261 -389.39033 -389.39033 52.925071 7.5637062 80.050613 71.160893 -389.39033 0 1639300 -389.39069 -389.39069 2.7563194 3.804356 1.0544296 3.4101726 -389.39069 0 1639400 -389.3907 -389.3907 -0.0069344934 0.017363234 -0.025880244 -0.01228647 -389.3907 0 1639500 -389.3907 -389.3907 -0.00055807855 -0.0029196097 5.3282343e-05 0.0011920917 -389.3907 0 1639600 -389.3907 -389.3907 -0.00064818061 -0.00081890331 -0.00046954595 -0.00065609257 -389.3907 0 1639700 -389.3907 -389.3907 -4.1101747e-07 -3.2909373e-07 -6.2080282e-07 -2.8315586e-07 -389.3907 0 1639800 -389.3907 -389.3907 3.6144038e-09 2.7095806e-09 3.9102908e-09 4.2233401e-09 -389.3907 0 1639821 -389.3907 -389.3907 -3.0002151e-09 -4.1882755e-09 -2.3245814e-09 -2.4877883e-09 -389.3907 0 Loop time of 0.538035 on 1 procs for 560 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 = -389.390326176 -389.390699858 -389.390699858 Force two-norm initial, final = 0.144846 7.88749e-12 Force max component initial, final = 0.0965256 5.0511e-12 Final line search alpha, max atom move = 1 5.0511e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47112 | 0.47112 | 0.47112 | 0.0 | 87.56 Neigh | 0.0070534 | 0.0070534 | 0.0070534 | 0.0 | 1.31 Comm | 0.014507 | 0.014507 | 0.014507 | 0.0 | 2.70 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.11 Other | | 0.04468 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1639821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639821 -389.34428 -389.34428 88.0483 20.479365 102.05176 141.61378 -389.34428 0 1639900 -389.34529 -389.34529 -3.848982 -3.0949622 -6.3383144 -2.1136694 -389.34529 0 1640000 -389.3453 -389.3453 -0.26921321 -0.21279185 -0.3236535 -0.27119428 -389.3453 0 1640100 -389.3453 -389.3453 -0.0034273224 -0.033924733 0.038281102 -0.014638337 -389.3453 0 Loop time of 0.272293 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 = -389.344280553 -389.345297474 -389.345297474 Force two-norm initial, final = 0.235287 7.24076e-05 Force max component initial, final = 0.170775 4.61659e-05 Final line search alpha, max atom move = 1 4.61659e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22885 | 0.22885 | 0.22885 | 0.0 | 84.05 Neigh | 0.013579 | 0.013579 | 0.013579 | 0.0 | 4.99 Comm | 0.007956 | 0.007956 | 0.007956 | 0.0 | 2.92 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.09 Other | | 0.02164 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1640100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640100 -389.28351 -389.28351 133.58503 43.508248 125.98571 231.26112 -389.28351 0 1640200 -389.28567 -389.28567 -0.66499152 -1.4833067 -0.16046397 -0.35120385 -389.28567 0 1640300 -389.28568 -389.28568 -0.1505335 -0.10845076 -0.25998106 -0.083168683 -389.28568 0 1640400 -389.28568 -389.28568 -0.01560905 0.1993343 -0.11272246 -0.13343899 -389.28568 0 1640500 -389.28568 -389.28568 -0.001703398 -0.0022110174 0.029843342 -0.032742518 -389.28568 0 1640600 -389.28568 -389.28568 0.00049391272 -0.0042348677 0.0043582906 0.0013583153 -389.28568 0 1640700 -389.28568 -389.28568 -3.4932903e-06 -6.6835657e-06 2.8679679e-07 -4.0831021e-06 -389.28568 0 1640800 -389.28568 -389.28568 1.5715843e-09 -1.1751164e-08 -1.6501527e-07 1.8148119e-07 -389.28568 0 1640900 -389.28568 -389.28568 -9.3452394e-10 -2.3943959e-08 -1.4701961e-08 3.5842349e-08 -389.28568 0 1640907 -389.28568 -389.28568 -5.0115298e-08 -5.6490937e-08 -6.253109e-08 -3.1323867e-08 -389.28568 0 Loop time of 0.759481 on 1 procs for 807 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 = -389.283508294 -389.285681509 -389.285681509 Force two-norm initial, final = 0.3517 1.08537e-10 Force max component initial, final = 0.278931 7.54292e-11 Final line search alpha, max atom move = 1 7.54292e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6594 | 0.6594 | 0.6594 | 0.0 | 86.82 Neigh | 0.017355 | 0.017355 | 0.017355 | 0.0 | 2.29 Comm | 0.020728 | 0.020728 | 0.020728 | 0.0 | 2.73 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.10 Other | | 0.06112 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1640907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640907 -389.21243 -389.21243 190.19479 86.191957 149.43472 334.95769 -389.21243 0 1641000 -389.21635 -389.21635 -4.5957176 -6.8738304 -2.7927433 -4.1205791 -389.21635 0 1641100 -389.21641 -389.21641 0.48026507 0.33337225 0.59333881 0.51408415 -389.21641 0 1641200 -389.21641 -389.21641 -0.2202774 0.10498407 -0.18501689 -0.58079939 -389.21641 0 1641300 -389.21641 -389.21641 5.138584e-06 -0.014171866 0.0032015622 0.010985719 -389.21641 0 1641400 -389.21641 -389.21641 3.3289123e-05 4.324825e-05 1.4536013e-05 4.2083105e-05 -389.21641 0 1641500 -389.21641 -389.21641 -1.3129654e-07 8.0327849e-07 -3.126065e-07 -8.8456162e-07 -389.21641 0 1641600 -389.21641 -389.21641 4.0031579e-08 4.1150303e-08 3.3027541e-08 4.5916893e-08 -389.21641 0 1641683 -389.21641 -389.21641 4.8575121e-09 7.3173824e-09 6.0731156e-09 1.1820384e-09 -389.21641 0 Loop time of 0.751039 on 1 procs for 776 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 = -389.212433298 -389.216413964 -389.216413964 Force two-norm initial, final = 0.489109 1.27223e-11 Force max component initial, final = 0.404115 8.83351e-12 Final line search alpha, max atom move = 1 8.83351e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63814 | 0.63814 | 0.63814 | 0.0 | 84.97 Neigh | 0.030337 | 0.030337 | 0.030337 | 0.0 | 4.04 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 2.90 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.05996 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1641683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641683 -389.13847 -389.13847 251.97666 144.47778 169.02457 442.42763 -389.13847 0 1641700 -389.1437 -389.1437 -16.53959 -14.301673 -15.310719 -20.006378 -389.1437 0 1641800 -389.1448 -389.1448 11.854735 -3.98162 26.409517 13.136309 -389.1448 0 1641900 -389.14488 -389.14488 2.7048593 4.4973704 2.0369913 1.5802163 -389.14488 0 1642000 -389.14488 -389.14488 0.0095046658 0.025843353 0.30579963 -0.30312899 -389.14488 0 1642100 -389.14488 -389.14488 -0.025668194 -0.030174763 -0.021102558 -0.025727262 -389.14488 0 1642200 -389.14488 -389.14488 -0.00091236893 -0.00096548967 -0.00068983891 -0.0010817782 -389.14488 0 1642300 -389.14488 -389.14488 -2.487829e-07 -1.6682213e-06 1.338105e-06 -4.1623235e-07 -389.14488 0 1642400 -389.14488 -389.14488 5.8663443e-08 4.9231831e-07 -1.0273329e-09 -3.1530065e-07 -389.14488 0 1642475 -389.14488 -389.14488 8.8172499e-10 -4.9947403e-10 -3.843009e-10 3.5289499e-09 -389.14488 0 Loop time of 0.783709 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 = -389.138468235 -389.14488336 -389.14488336 Force two-norm initial, final = 0.635053 1.42844e-11 Force max component initial, final = 0.533997 4.25935e-12 Final line search alpha, max atom move = 1 4.25935e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64191 | 0.64191 | 0.64191 | 0.0 | 81.91 Neigh | 0.057329 | 0.057329 | 0.057329 | 0.0 | 7.32 Comm | 0.023354 | 0.023354 | 0.023354 | 0.0 | 2.98 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.09 Other | | 0.06019 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 Neighbor list builds = 139 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642475 -389.07129 -389.07129 311.06014 212.52599 180.54354 540.11088 -389.07129 0 1642500 -389.07942 -389.07942 -7.4347351 4.1248204 -19.210132 -7.2188935 -389.07942 0 1642600 -389.08038 -389.08038 22.900891 34.064355 20.105574 14.532742 -389.08038 0 1642700 -389.08039 -389.08039 -0.16432093 -1.3556732 -1.0045722 1.8672827 -389.08039 0 1642800 -389.08039 -389.08039 0.085281467 -0.22933337 0.007052143 0.47812563 -389.08039 0 1642900 -389.08039 -389.08039 0.012347733 0.012546243 0.012961657 0.011535299 -389.08039 0 1643000 -389.08039 -389.08039 0.0015693256 0.00050729103 0.010531693 -0.006331007 -389.08039 0 1643100 -389.08039 -389.08039 2.0178185e-05 -0.00014835913 8.8938879e-05 0.0001199548 -389.08039 0 1643122 -389.08039 -389.08039 8.3995702e-06 5.9208283e-06 8.0163629e-06 1.1261519e-05 -389.08039 0 Loop time of 0.653768 on 1 procs for 647 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 = -389.071293386 -389.080390065 -389.080390065 Force two-norm initial, final = 0.771942 3.1571e-08 Force max component initial, final = 0.652283 1.36005e-08 Final line search alpha, max atom move = 1 1.36005e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53894 | 0.53894 | 0.53894 | 0.0 | 82.44 Neigh | 0.043386 | 0.043386 | 0.043386 | 0.0 | 6.64 Comm | 0.019307 | 0.019307 | 0.019307 | 0.0 | 2.95 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.09 Other | | 0.05139 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 107 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643122 -389.02072 -389.02072 357.11008 280.37721 180.05696 610.89608 -389.02072 0 1643200 -389.0316 -389.0316 13.230574 51.803148 -50.39363 38.282205 -389.0316 0 1643300 -389.03182 -389.03182 0.38537813 0.2573949 -0.009222915 0.9079624 -389.03182 0 1643400 -389.03182 -389.03182 2.0395293 0.86353111 1.4874637 3.7675931 -389.03182 0 1643500 -389.03182 -389.03182 0.77365933 0.22237026 0.60860073 1.490007 -389.03182 0 1643600 -389.03182 -389.03182 0.35080936 -0.44840766 0.83527262 0.66556313 -389.03182 0 1643700 -389.03182 -389.03182 0.26320843 0.18418432 0.48870861 0.11673237 -389.03182 0 1643800 -389.03182 -389.03182 0.23846327 0.13443487 0.2197974 0.36115755 -389.03182 0 1643900 -389.03182 -389.03182 -0.0019141045 -0.051310302 0.031309781 0.014258207 -389.03182 0 1644000 -389.03182 -389.03182 -1.2759912e-05 5.8133196e-05 4.3076063e-05 -0.00013948899 -389.03182 0 1644100 -389.03182 -389.03182 -1.0109347e-05 -2.8143055e-05 -1.3115424e-05 1.0930437e-05 -389.03182 0 1644200 -389.03182 -389.03182 -6.0203266e-08 -4.7396406e-08 -1.3989987e-07 6.6864793e-09 -389.03182 0 1644239 -389.03182 -389.03182 -3.9182172e-09 1.1229209e-08 1.7597048e-08 -4.0580909e-08 -389.03182 0 Loop time of 1.16079 on 1 procs for 1117 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020724489 -389.031820351 -389.031820351 Force two-norm initial, final = 0.876568 5.59647e-11 Force max component initial, final = 0.738336 4.90475e-11 Final line search alpha, max atom move = 1 4.90475e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0002 | 1.0002 | 1.0002 | 0.0 | 86.17 Neigh | 0.034085 | 0.034085 | 0.034085 | 0.0 | 2.94 Comm | 0.031508 | 0.031508 | 0.031508 | 0.0 | 2.71 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.02 Modify | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.10 Other | | 0.09359 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 71 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 : 1644239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644239 -388.99305 -388.99305 378.64328 333.12331 165.66287 637.14366 -388.99305 0 1644300 -389.00383 -389.00383 -27.305273 -53.089668 -49.427713 20.601561 -389.00383 0 1644400 -389.00425 -389.00425 3.9658716 13.870562 6.7996687 -8.7726164 -389.00425 0 1644500 -389.00428 -389.00428 -2.1790533 -1.8451491 -1.964182 -2.7278288 -389.00428 0 1644600 -389.00428 -389.00428 0.8120342 2.1039869 0.0081753348 0.32394036 -389.00428 0 1644700 -389.00429 -389.00429 -0.015803844 -0.053544948 -0.35908041 0.36521383 -389.00429 0 1644800 -389.00429 -389.00429 -0.0079992738 -0.0061721059 -0.007041895 -0.01078382 -389.00429 0 1644900 -389.00429 -389.00429 0.00010839902 0.00018730073 0.00014035518 -2.4588581e-06 -389.00429 0 1645000 -389.00429 -389.00429 2.5742432e-07 1.9895512e-07 4.4141004e-07 1.3190779e-07 -389.00429 0 1645020 -389.00429 -389.00429 -2.919232e-08 -2.5048797e-08 -3.9744235e-08 -2.278393e-08 -389.00429 0 Loop time of 0.767732 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 = -388.993049063 -389.004285046 -389.004285046 Force two-norm initial, final = 0.923259 1.91288e-10 Force max component initial, final = 0.770757 4.84144e-11 Final line search alpha, max atom move = 1 4.84144e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62599 | 0.62599 | 0.62599 | 0.0 | 81.54 Neigh | 0.059623 | 0.059623 | 0.059623 | 0.0 | 7.77 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 3.00 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.09 Other | | 0.05822 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 142 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 : 1645020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645020 -388.98771 -388.98771 368.52645 356.14932 139.54664 609.8834 -388.98771 0 1645100 -388.9967 -388.9967 4.3978294 3.0757844 7.0169579 3.1007458 -388.9967 0 1645200 -388.99695 -388.99695 -0.50963084 0.10181391 0.84299493 -2.4737014 -388.99695 0 1645300 -388.99696 -388.99696 1.1023323 0.73562197 0.014162286 2.5572127 -388.99696 0 1645400 -388.99696 -388.99696 -0.034157603 -0.57637866 0.9237733 -0.44986745 -388.99696 0 1645500 -388.99696 -388.99696 0.10609723 0.1234917 0.042016447 0.15278354 -388.99696 0 1645546 -388.99696 -388.99696 0.0010027201 -0.0039671786 0.0015070488 0.00546829 -388.99696 0 Loop time of 0.530178 on 1 procs for 526 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 = -388.987709193 -388.996957905 -388.996957905 Force two-norm initial, final = 0.896161 2.12434e-05 Force max component initial, final = 0.738473 6.62136e-06 Final line search alpha, max atom move = 1 6.62136e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43199 | 0.43199 | 0.43199 | 0.0 | 81.48 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 7.73 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 3.01 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.04069 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 92 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 : 1645546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645546 -388.99805 -388.99805 329.36289 344.23729 107.36128 536.4901 -388.99805 0 1645600 -389.00402 -389.00402 -35.823164 -42.715334 -59.891414 -4.8627442 -389.00402 0 1645700 -389.0043 -389.0043 1.5381729 2.8714258 1.1027092 0.64038378 -389.0043 0 1645800 -389.00431 -389.00431 1.9454005 0.76562463 2.7718876 2.2986893 -389.00431 0 1645900 -389.00432 -389.00432 -1.623878 1.347255 0.37531853 -6.5942076 -389.00432 0 1646000 -389.00433 -389.00433 -0.35262979 -0.25996505 -0.98796936 0.19004505 -389.00433 0 1646100 -389.00433 -389.00433 0.0046125568 -0.03084156 0.015788716 0.028890514 -389.00433 0 1646200 -389.00433 -389.00433 0.0015121732 -0.0083699238 0.018335789 -0.0054293457 -389.00433 0 1646217 -389.00433 -389.00433 -9.3875286e-05 -0.00091078039 0.00050901953 0.000120135 -389.00433 0 Loop time of 0.63651 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.998046929 -389.00432602 -389.00432602 Force two-norm initial, final = 0.80153 2.42845e-06 Force max component initial, final = 0.650158 1.10426e-06 Final line search alpha, max atom move = 1 1.10426e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53689 | 0.53689 | 0.53689 | 0.0 | 84.35 Neigh | 0.030159 | 0.030159 | 0.030159 | 0.0 | 4.74 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.86 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.09 Other | | 0.05056 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1646217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646217 -389.01576 -389.01576 270.96019 303.27862 74.937449 434.66448 -389.01576 0 1646300 -389.01904 -389.01904 -27.53394 -44.173921 -44.560204 6.1323056 -389.01904 0 1646400 -389.01934 -389.01934 -11.727965 28.863344 -7.0951471 -56.952091 -389.01934 0 1646500 -389.01938 -389.01938 -0.50905671 -1.9606787 -0.35814877 0.7916573 -389.01938 0 1646600 -389.01938 -389.01938 0.2455242 -0.084117144 -0.08837277 0.90906251 -389.01938 0 1646700 -389.01938 -389.01938 0.0068592295 0.040145524 -0.0036128983 -0.015954938 -389.01938 0 1646800 -389.01938 -389.01938 0.0011374545 0.0011611971 0.0012734961 0.00097767018 -389.01938 0 1646840 -389.01938 -389.01938 6.4512422e-05 -0.00093867417 0.0001660201 0.00096619133 -389.01938 0 Loop time of 0.64008 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 = -389.015760046 -389.019380085 -389.019380085 Force two-norm initial, final = 0.661886 1.65452e-06 Force max component initial, final = 0.527122 1.17173e-06 Final line search alpha, max atom move = 1 1.17173e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50024 | 0.50024 | 0.50024 | 0.0 | 78.15 Neigh | 0.070788 | 0.070788 | 0.070788 | 0.0 | 11.06 Comm | 0.02016 | 0.02016 | 0.02016 | 0.0 | 3.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.09 Other | | 0.04822 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 167 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646840 -389.0341 -389.0341 201.56293 241.07328 44.973086 318.64242 -389.0341 0 1646900 -389.03577 -389.03577 -4.7324031 -5.440839 -16.397982 7.6416113 -389.03577 0 1647000 -389.03585 -389.03585 1.6496233 2.1341864 1.0893617 1.7253218 -389.03585 0 1647100 -389.03585 -389.03585 0.075554739 0.11455283 -0.10319499 0.21530639 -389.03585 0 1647200 -389.03585 -389.03585 -0.00016089621 0.0021378049 -0.0018661786 -0.00075431494 -389.03585 0 1647300 -389.03585 -389.03585 3.9388106e-05 4.0035244e-05 3.8567735e-05 3.9561338e-05 -389.03585 0 1647400 -389.03585 -389.03585 2.2580441e-09 1.7036885e-09 2.7782702e-09 2.2921735e-09 -389.03585 0 1647434 -389.03585 -389.03585 -7.7939383e-09 -2.024355e-09 -1.3718319e-08 -7.6391407e-09 -389.03585 0 Loop time of 0.566122 on 1 procs for 594 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 = -389.034096655 -389.035853148 -389.035853148 Force two-norm initial, final = 0.496279 2.24061e-11 Force max component initial, final = 0.386618 1.66533e-11 Final line search alpha, max atom move = 1 1.66533e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4823 | 0.4823 | 0.4823 | 0.0 | 85.19 Neigh | 0.021917 | 0.021917 | 0.021917 | 0.0 | 3.87 Comm | 0.016066 | 0.016066 | 0.016066 | 0.0 | 2.84 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.09 Other | | 0.04518 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19406 ave 19406 max 19406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19406 Ave neighs/atom = 167.293 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 : 1647434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647434 -389.04838 -389.04838 128.65412 166.98496 18.413439 200.56395 -389.04838 0 1647500 -389.04902 -389.04902 8.3791547 0.30671666 6.9888267 17.841921 -389.04902 0 1647600 -389.04904 -389.04904 0.002051383 -0.25867419 0.27946189 -0.014633553 -389.04904 0 1647700 -389.04904 -389.04904 0.027511441 -0.04369119 0.13897432 -0.012748803 -389.04904 0 1647800 -389.04904 -389.04904 0.0035427371 -0.0019481301 -0.0024870486 0.01506339 -389.04904 0 1647900 -389.04904 -389.04904 -4.5009205e-06 -9.5270062e-05 -5.0344346e-05 0.00013211165 -389.04904 0 1648000 -389.04904 -389.04904 -4.5811716e-08 1.2445864e-07 1.5599671e-07 -4.178905e-07 -389.04904 0 1648073 -389.04904 -389.04904 -1.265717e-08 -1.4032197e-08 -1.0172185e-08 -1.3767128e-08 -389.04904 0 Loop time of 0.589843 on 1 procs for 639 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 = -389.048381394 -389.049038835 -389.049038835 Force two-norm initial, final = 0.322502 2.75222e-11 Force max component initial, final = 0.243435 1.70329e-11 Final line search alpha, max atom move = 1 1.70329e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50622 | 0.50622 | 0.50622 | 0.0 | 85.82 Neigh | 0.019336 | 0.019336 | 0.019336 | 0.0 | 3.28 Comm | 0.016379 | 0.016379 | 0.016379 | 0.0 | 2.78 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.09 Other | | 0.04725 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 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 : 1648073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648073 -389.05579 -389.05579 58.414702 90.266889 -4.7291589 89.706376 -389.05579 0 1648100 -389.05591 -389.05591 8.726467 21.402146 -1.8570239 6.6342793 -389.05591 0 1648200 -389.05592 -389.05592 0.91228733 1.1351093 -0.0063931858 1.6081459 -389.05592 0 1648300 -389.05592 -389.05592 0.5117914 0.33465639 0.75381902 0.4468988 -389.05592 0 1648400 -389.05592 -389.05592 0.070524688 0.13560231 0.024635378 0.051336378 -389.05592 0 1648500 -389.05592 -389.05592 -0.011386642 -0.010041277 -0.013519265 -0.010599383 -389.05592 0 1648600 -389.05592 -389.05592 -0.00098761624 -0.00089804327 -0.001082624 -0.00098218151 -389.05592 0 1648610 -389.05592 -389.05592 -1.3662727e-05 -0.00016034189 -1.3901431e-05 0.00013325514 -389.05592 0 Loop time of 0.496775 on 1 procs for 537 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 = -389.055791304 -389.055921728 -389.055921728 Force two-norm initial, final = 0.156612 2.56039e-07 Force max component initial, final = 0.109585 1.94658e-07 Final line search alpha, max atom move = 1 1.94658e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4296 | 0.4296 | 0.4296 | 0.0 | 86.48 Neigh | 0.012664 | 0.012664 | 0.012664 | 0.0 | 2.55 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 2.75 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.10 Other | | 0.04025 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1648610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648610 -389.05505 -389.05505 -9.0007626 13.49801 -25.943074 -14.557224 -389.05505 0 1648700 -389.05505 -389.05505 0.14217373 0.34926905 -0.072631429 0.14988357 -389.05505 0 1648800 -389.05505 -389.05505 0.0050392364 0.012144932 0.051813331 -0.048840554 -389.05505 0 1648900 -389.05505 -389.05505 -0.0047082817 -0.034354517 0.016943362 0.0032863103 -389.05505 0 1649000 -389.05505 -389.05505 -0.0059434679 -0.013338399 0.0085812562 -0.013073261 -389.05505 0 1649100 -389.05505 -389.05505 -2.7339964e-07 6.9566966e-08 -4.0090166e-08 -8.4967571e-07 -389.05505 0 1649149 -389.05505 -389.05505 3.529223e-06 4.1326269e-06 3.1644688e-06 3.2905732e-06 -389.05505 0 Loop time of 0.4992 on 1 procs for 539 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 = -389.055048828 -389.055052972 -389.055052972 Force two-norm initial, final = 0.0398717 7.49898e-09 Force max component initial, final = 0.0314979 5.01726e-09 Final line search alpha, max atom move = 1 5.01726e-09 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44154 | 0.44154 | 0.44154 | 0.0 | 88.45 Neigh | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.15 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 2.70 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.0428 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1649149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649149 -389.04622 -389.04622 -75.53533 -63.093527 -46.967726 -116.54474 -389.04622 0 1649200 -389.04643 -389.04643 3.4390699 1.3868571 5.3461124 3.5842402 -389.04643 0 1649300 -389.04644 -389.04644 0.23100835 0.19931665 0.18895902 0.30474939 -389.04644 0 1649400 -389.04644 -389.04644 -0.10975836 -0.31521707 -0.1019098 0.087851801 -389.04644 0 1649500 -389.04644 -389.04644 0.072936337 0.06513257 0.069469338 0.084207103 -389.04644 0 1649600 -389.04644 -389.04644 -0.00061155526 -0.0010848203 -7.2921166e-06 -0.00074255334 -389.04644 0 1649671 -389.04644 -389.04644 1.6022251e-06 6.205275e-07 -7.3949046e-07 4.9256383e-06 -389.04644 0 Loop time of 0.475538 on 1 procs for 522 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 = -389.04621712 -389.046437958 -389.046437958 Force two-norm initial, final = 0.173768 6.83239e-08 Force max component initial, final = 0.141497 1.95e-08 Final line search alpha, max atom move = 1 1.95e-08 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41381 | 0.41381 | 0.41381 | 0.0 | 87.02 Neigh | 0.0087256 | 0.0087256 | 0.0087256 | 0.0 | 1.83 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 2.79 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.10 Other | | 0.03918 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19368 ave 19368 max 19368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19368 Ave neighs/atom = 166.966 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 : 1649671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649671 -389.03073 -389.03073 -143.17058 -139.35377 -69.520321 -220.63764 -389.03073 0 1649700 -389.03148 -389.03148 -4.0893141 -6.9306077 -1.7022225 -3.6351122 -389.03148 0 1649800 -389.03157 -389.03157 -0.37109118 -0.40317387 -0.64114798 -0.068951688 -389.03157 0 1649900 -389.03157 -389.03157 0.11992299 0.056489716 0.2711797 0.032099544 -389.03157 0 1650000 -389.03157 -389.03157 0.0054843588 -0.0011700899 0.0074221739 0.010200992 -389.03157 0 1650088 -389.03157 -389.03157 0.00097243948 0.00098836437 0.0010079105 0.0009210436 -389.03157 0 Loop time of 0.404272 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 = energy tolerance Energy initial, next-to-last, final = -389.030728361 -389.031568874 -389.031568874 Force two-norm initial, final = 0.333571 2.15436e-06 Force max component initial, final = 0.267843 1.2232e-06 Final line search alpha, max atom move = 1 1.2232e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34111 | 0.34111 | 0.34111 | 0.0 | 84.38 Neigh | 0.018396 | 0.018396 | 0.018396 | 0.0 | 4.55 Comm | 0.011646 | 0.011646 | 0.011646 | 0.0 | 2.88 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.10 Other | | 0.03266 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 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 : 1650088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650088 -389.01157 -389.01157 -212.29073 -213.2905 -94.495754 -329.08593 -389.01157 0 1650100 -389.013 -389.013 -6.5450214 7.4383553 -18.512724 -8.5606954 -389.013 0 1650200 -389.0136 -389.0136 -7.7622461 -7.3678054 -12.673923 -3.2450102 -389.0136 0 1650300 -389.01361 -389.01361 -0.93283827 -0.25322094 -1.0541941 -1.4910997 -389.01361 0 1650400 -389.01361 -389.01361 -0.75568699 -0.41493477 -1.123285 -0.72884123 -389.01361 0 1650500 -389.01361 -389.01361 -0.067120674 -0.036010295 -0.21260001 0.047248287 -389.01361 0 1650587 -389.01361 -389.01361 -0.046439699 -0.033733575 -0.055195394 -0.050390129 -389.01361 0 Loop time of 0.493492 on 1 procs for 499 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 = -389.011572695 -389.01361459 -389.01361459 Force two-norm initial, final = 0.498237 9.95989e-05 Force max component initial, final = 0.399395 6.6956e-05 Final line search alpha, max atom move = 1 6.6956e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40941 | 0.40941 | 0.40941 | 0.0 | 82.96 Neigh | 0.028368 | 0.028368 | 0.028368 | 0.0 | 5.75 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 3.02 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.10 Other | | 0.04021 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4214 ave 4214 max 4214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 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 : 1650587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650587 -388.99367 -388.99367 -281.89208 -280.227 -122.11386 -443.33538 -388.99367 0 1650600 -388.99645 -388.99645 38.422582 63.090262 31.957299 20.220185 -388.99645 0 1650700 -388.99777 -388.99777 1.9380136 19.219796 11.086828 -24.492583 -388.99777 0 1650800 -388.9978 -388.9978 0.16800751 0.25299501 0.18262627 0.068401236 -388.9978 0 1650900 -388.9978 -388.9978 -0.01773399 0.0024400073 -0.019483058 -0.036158919 -388.9978 0 1651000 -388.9978 -388.9978 0.0037139652 0.0029021261 0.00465153 0.0035882394 -388.9978 0 1651100 -388.9978 -388.9978 -2.4629758e-09 -2.8689338e-07 -9.7553836e-08 3.7705829e-07 -388.9978 0 1651200 -388.9978 -388.9978 -4.6746213e-09 -2.5117431e-08 -6.5335634e-09 1.762713e-08 -388.9978 0 1651265 -388.9978 -388.9978 -3.5769185e-09 8.1522625e-09 -1.4966202e-08 -3.9168162e-09 -388.9978 0 Loop time of 0.631295 on 1 procs for 678 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.99366584 -388.997798781 -388.997798781 Force two-norm initial, final = 0.665406 2.28523e-11 Force max component initial, final = 0.537839 1.81438e-11 Final line search alpha, max atom move = 1 1.81438e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52857 | 0.52857 | 0.52857 | 0.0 | 83.73 Neigh | 0.033391 | 0.033391 | 0.033391 | 0.0 | 5.29 Comm | 0.018449 | 0.018449 | 0.018449 | 0.0 | 2.92 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.10 Other | | 0.05015 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19439 ave 19439 max 19439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19439 Ave neighs/atom = 167.578 Neighbor list builds = 82 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 : 1651265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651265 -388.98437 -388.98437 -350.18014 -335.32645 -152.27913 -562.93483 -388.98437 0 1651300 -388.99098 -388.99098 -4.3136098 -3.8132864 -10.880434 1.7528913 -388.99098 0 1651400 -388.99181 -388.99181 -1.6918944 -3.0384558 0.81628734 -2.8535146 -388.99181 0 1651500 -388.99181 -388.99181 -1.2938318 -1.7968765 -0.84672447 -1.2378944 -388.99181 0 1651600 -388.99181 -388.99181 -1.2798053 -1.3378499 -1.5245964 -0.97696974 -388.99181 0 1651700 -388.99181 -388.99181 -0.26867291 -0.25500297 -0.25912321 -0.29189256 -388.99181 0 1651800 -388.99181 -388.99181 -0.019723689 0.053731271 0.026940038 -0.13984238 -388.99181 0 1651900 -388.99181 -388.99181 -0.012428864 -0.013803315 -0.0062165353 -0.017266741 -388.99181 0 1652000 -388.99181 -388.99181 5.6498989e-06 -4.6549734e-05 5.2919784e-05 1.0579647e-05 -388.99181 0 1652100 -388.99181 -388.99181 -1.5183306e-07 -3.0838125e-07 -1.6797377e-07 2.085586e-08 -388.99181 0 1652200 -388.99181 -388.99181 7.6015782e-09 -4.1763614e-08 4.4607605e-08 1.9960744e-08 -388.99181 0 1652282 -388.99181 -388.99181 8.7170431e-09 6.1654965e-09 1.1511642e-08 8.4739905e-09 -388.99181 0 Loop time of 0.988901 on 1 procs for 1017 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98436983 -388.991812075 -388.991812075 Force two-norm initial, final = 0.831893 2.30875e-11 Force max component initial, final = 0.682528 1.3944e-11 Final line search alpha, max atom move = 1 1.3944e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85605 | 0.85605 | 0.85605 | 0.0 | 86.57 Neigh | 0.022677 | 0.022677 | 0.022677 | 0.0 | 2.29 Comm | 0.027273 | 0.027273 | 0.027273 | 0.0 | 2.76 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.10 Other | | 0.08174 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 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 : 1652282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652282 -388.99353 -388.99353 -409.7131 -368.79948 -182.26644 -678.07339 -388.99353 0 1652300 -389.00169 -389.00169 59.487031 70.631107 47.149966 60.680019 -389.00169 0 1652400 -389.00515 -389.00515 -3.3173638 -8.5461657 6.8658849 -8.2718107 -389.00515 0 1652500 -389.0052 -389.0052 -1.3888664 -0.81864527 -2.0788727 -1.2690812 -389.0052 0 1652600 -389.00521 -389.00521 0.039438037 -0.22621056 0.56030835 -0.21578368 -389.00521 0 1652700 -389.00521 -389.00521 -0.11706376 -0.27636253 0.043841127 -0.11866987 -389.00521 0 1652800 -389.00521 -389.00521 -0.097949743 -0.17794628 -0.022767281 -0.093135664 -389.00521 0 1652900 -389.00521 -389.00521 -0.019609827 0.0031006028 -0.042091002 -0.019839081 -389.00521 0 1653000 -389.00521 -389.00521 -0.027262008 0.047624216 -0.084973828 -0.044436413 -389.00521 0 1653100 -389.00521 -389.00521 -3.1568043e-06 6.2819228e-06 -1.9368834e-05 3.6164988e-06 -389.00521 0 1653200 -389.00521 -389.00521 -1.0564537e-06 -1.0160518e-06 -1.7320241e-06 -4.2128527e-07 -389.00521 0 1653300 -389.00521 -389.00521 4.1912471e-08 8.9656969e-08 2.8955252e-07 -2.5347208e-07 -389.00521 0 1653400 -389.00521 -389.00521 3.806103e-09 -1.4389416e-09 1.1777495e-08 1.0797556e-09 -389.00521 0 1653421 -389.00521 -389.00521 -4.1510967e-10 -3.264533e-09 3.8039615e-10 1.6388078e-09 -389.00521 0 Loop time of 1.50217 on 1 procs for 1139 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 = -388.993527145 -389.005206179 -389.005206179 Force two-norm initial, final = 0.981999 6.50989e-12 Force max component initial, final = 0.821445 3.95088e-12 Final line search alpha, max atom move = 1 3.95088e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 83.95 Neigh | 0.068965 | 0.068965 | 0.068965 | 0.0 | 4.59 Comm | 0.04056 | 0.04056 | 0.04056 | 0.0 | 2.70 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.02 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.09 Other | | 0.13 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 114 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 : 1653421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653421 -389.03103 -389.03103 -448.49243 -369.75385 -206.56254 -769.16089 -389.03103 0 1653500 -389.04568 -389.04568 -54.757018 -82.243628 -26.223011 -55.804415 -389.04568 0 1653600 -389.0461 -389.0461 -23.126652 -28.100907 -14.278165 -27.000885 -389.0461 0 1653700 -389.04612 -389.04612 3.2065645 2.3549118 3.2806235 3.9841582 -389.04612 0 1653800 -389.04612 -389.04612 -0.016748374 -0.071596332 -0.066062938 0.087414149 -389.04612 0 1653900 -389.04612 -389.04612 8.5931231e-05 0.00018449394 -0.00040161179 0.00047491154 -389.04612 0 1654000 -389.04612 -389.04612 -5.5886226e-05 -9.0968668e-05 -0.00017828836 0.00010159835 -389.04612 0 1654100 -389.04612 -389.04612 -5.8886622e-05 -5.4424648e-05 -5.9453781e-05 -6.2781437e-05 -389.04612 0 1654200 -389.04612 -389.04612 3.5286448e-07 6.6725337e-07 -3.2875328e-07 7.2009335e-07 -389.04612 0 1654260 -389.04612 -389.04612 2.3363924e-08 6.6147559e-08 9.9898403e-09 -6.0456288e-09 -389.04612 0 Loop time of 1.0257 on 1 procs for 839 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031029613 -389.046123483 -389.046123483 Force two-norm initial, final = 1.08885 8.18183e-11 Force max component initial, final = 0.930799 7.99514e-11 Final line search alpha, max atom move = 1 7.99514e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85233 | 0.85233 | 0.85233 | 0.0 | 83.10 Neigh | 0.051907 | 0.051907 | 0.051907 | 0.0 | 5.06 Comm | 0.027574 | 0.027574 | 0.027574 | 0.0 | 2.69 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.09 Other | | 0.09282 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 110 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 : 1654260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654260 -389.1005 -389.1005 -452.86917 -332.93593 -216.80742 -808.86415 -389.1005 0 1654300 -389.11348 -389.11348 -167.61834 -36.955569 -294.38961 -171.50984 -389.11348 0 1654400 -389.11587 -389.11587 -11.077191 -13.580698 -5.9456023 -13.705274 -389.11587 0 1654500 -389.11591 -389.11591 -0.67474302 -0.67171633 -0.68280045 -0.66971229 -389.11591 0 1654600 -389.11592 -389.11592 -0.04784269 -0.075773937 0.062098012 -0.12985215 -389.11592 0 1654700 -389.11592 -389.11592 -0.0066820203 0.0016597181 -0.010732614 -0.010973165 -389.11592 0 1654800 -389.11592 -389.11592 -0.072593337 -0.068242589 -0.069763202 -0.079774219 -389.11592 0 1654900 -389.11592 -389.11592 -0.0001529988 -0.00070865726 0.0013766258 -0.0011269649 -389.11592 0 1655000 -389.11592 -389.11592 -0.00255259 -0.0028550521 -0.0023018899 -0.0025008281 -389.11592 0 1655083 -389.11592 -389.11592 -2.2931142e-06 2.6701807e-06 -2.3791269e-07 -9.3116107e-06 -389.11592 0 Loop time of 1.73009 on 1 procs for 823 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100495232 -389.115915337 -389.115915337 Force two-norm initial, final = 1.11925 1.98774e-08 Force max component initial, final = 0.977677 1.12566e-08 Final line search alpha, max atom move = 1 1.12566e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4149 | 1.4149 | 1.4149 | 0.0 | 81.78 Neigh | 0.09377 | 0.09377 | 0.09377 | 0.0 | 5.42 Comm | 0.059199 | 0.059199 | 0.059199 | 0.0 | 3.42 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.1612 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 115 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 : 1655083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655083 -389.19448 -389.19448 -420.86948 -269.36009 -208.28516 -784.9632 -389.19448 0 1655100 -389.2039 -389.2039 -31.241498 -16.302835 -38.056313 -39.365347 -389.2039 0 1655200 -389.2071 -389.2071 2.4213226 6.9703573 2.5716451 -2.2780345 -389.2071 0 1655300 -389.20722 -389.20722 0.83221087 1.1806699 1.2690483 0.046914464 -389.20722 0 1655400 -389.20722 -389.20722 0.74312048 0.78186687 0.89491858 0.55257598 -389.20722 0 1655500 -389.20722 -389.20722 0.18045557 0.15170759 0.7166658 -0.32700668 -389.20722 0 1655600 -389.20722 -389.20722 0.12583372 0.15743167 0.031489483 0.18858002 -389.20722 0 1655700 -389.20722 -389.20722 0.096946435 0.12615963 0.13238213 0.032297549 -389.20722 0 1655713 -389.20722 -389.20722 -0.073270139 -0.1349291 -0.013749199 -0.071132118 -389.20722 0 Loop time of 1.28908 on 1 procs for 630 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.194483466 -389.20722138 -389.20722138 Force two-norm initial, final = 1.06392 0.000189542 Force max component initial, final = 0.94771 0.000162716 Final line search alpha, max atom move = 1 0.000162716 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 84.89 Neigh | 0.095473 | 0.095473 | 0.095473 | 0.0 | 7.41 Comm | 0.03156 | 0.03156 | 0.03156 | 0.0 | 2.45 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.05 Other | | 0.06694 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 104 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 : 1655713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655713 -389.29876 -389.29876 -365.55768 -201.74584 -184.18354 -710.74365 -389.29876 0 1655800 -389.3077 -389.3077 -4.5137314 -13.328591 -30.542259 30.329655 -389.3077 0 1655900 -389.3078 -389.3078 -1.9806067 -4.3891535 -2.0091266 0.45645996 -389.3078 0 1656000 -389.3078 -389.3078 0.44165662 1.7865554 0.11431958 -0.57590512 -389.3078 0 1656100 -389.3078 -389.3078 -0.68064412 -1.3735134 -1.0021491 0.33373015 -389.3078 0 1656200 -389.3078 -389.3078 0.0119746 0.01418642 0.0044448195 0.017292562 -389.3078 0 1656300 -389.3078 -389.3078 0.001712398 0.0016294551 0.001709648 0.0017980908 -389.3078 0 1656400 -389.3078 -389.3078 9.4215653e-05 0.00087094905 0.00021626867 -0.00080457076 -389.3078 0 1656500 -389.3078 -389.3078 -9.3334272e-09 1.87615e-08 -8.1432792e-08 3.467101e-08 -389.3078 0 1656600 -389.3078 -389.3078 1.1229083e-08 9.7108984e-09 1.2797883e-08 1.1178467e-08 -389.3078 0 1656629 -389.3078 -389.3078 6.4311722e-09 3.5253727e-09 2.2456738e-08 -6.6885941e-09 -389.3078 0 Loop time of 1.85689 on 1 procs for 916 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298761061 -389.307804013 -389.307804013 Force two-norm initial, final = 0.947117 2.87586e-11 Force max component initial, final = 0.857296 2.70682e-11 Final line search alpha, max atom move = 1 2.70682e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5254 | 1.5254 | 1.5254 | 0.0 | 82.15 Neigh | 0.091688 | 0.091688 | 0.091688 | 0.0 | 4.94 Comm | 0.055552 | 0.055552 | 0.055552 | 0.0 | 2.99 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.05 Other | | 0.1831 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19487 ave 19487 max 19487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19487 Ave neighs/atom = 167.991 Neighbor list builds = 103 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 : 1656629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656629 -389.39959 -389.39959 -302.55563 -148.39265 -151.03087 -608.24337 -389.39959 0 1656700 -389.4052 -389.4052 -1.2405721 -20.632462 9.6934284 7.2173174 -389.4052 0 1656800 -389.40536 -389.40536 -1.0901671 0.84261436 -2.9004586 -1.2126572 -389.40536 0 1656900 -389.40536 -389.40536 -0.18783453 0.33624261 -0.99000207 0.090255866 -389.40536 0 1657000 -389.40536 -389.40536 -0.014309795 0.25146653 -0.0060505427 -0.28834537 -389.40536 0 1657100 -389.40536 -389.40536 -5.4381275e-05 -0.0023709356 0.0013871838 0.00082060794 -389.40536 0 1657200 -389.40536 -389.40536 -4.6981679e-06 -1.1974788e-05 -2.37927e-06 2.5955453e-07 -389.40536 0 1657300 -389.40536 -389.40536 -2.776755e-09 -1.7026222e-09 -1.3438843e-09 -5.2837586e-09 -389.40536 0 1657325 -389.40536 -389.40536 1.654599e-08 6.1962814e-09 2.0446321e-08 2.2995368e-08 -389.40536 0 Loop time of 1.39805 on 1 procs for 696 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399593745 -389.405360876 -389.405360876 Force two-norm initial, final = 0.800446 4.02331e-11 Force max component initial, final = 0.733136 2.77233e-11 Final line search alpha, max atom move = 1 2.77233e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 80.38 Neigh | 0.063397 | 0.063397 | 0.063397 | 0.0 | 4.53 Comm | 0.020721 | 0.020721 | 0.020721 | 0.0 | 1.48 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.016351 | 0.016351 | 0.016351 | 0.0 | 1.17 Other | | 0.1736 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 88 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 : 1657325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657325 -389.48685 -389.48685 -242.78446 -118.6332 -114.48295 -495.23724 -389.48685 0 1657400 -389.49006 -389.49006 0.30009167 -0.4604739 4.4959708 -3.1352219 -389.49006 0 1657500 -389.4902 -389.4902 -0.039094054 1.4379894 -2.6364142 1.0811426 -389.4902 0 1657600 -389.4902 -389.4902 0.49387498 0.28173506 0.31980229 0.8800876 -389.4902 0 1657700 -389.4902 -389.4902 0.00027204196 0.0027768483 -0.0031557735 0.0011950511 -389.4902 0 1657800 -389.4902 -389.4902 5.239505e-07 4.4799735e-05 -2.0885973e-05 -2.234191e-05 -389.4902 0 1657804 -389.4902 -389.4902 1.4321551e-05 -2.6094678e-05 3.2550163e-05 3.6509169e-05 -389.4902 0 Loop time of 0.618609 on 1 procs for 479 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 = -389.486854482 -389.490199773 -389.490199773 Force two-norm initial, final = 0.647265 7.42742e-08 Force max component initial, final = 0.596612 4.39911e-08 Final line search alpha, max atom move = 1 4.39911e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43608 | 0.43608 | 0.43608 | 0.0 | 70.49 Neigh | 0.11025 | 0.11025 | 0.11025 | 0.0 | 17.82 Comm | 0.032766 | 0.032766 | 0.032766 | 0.0 | 5.30 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.09 Other | | 0.03887 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4207 ave 4207 max 4207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657804 -389.55425 -389.55425 -186.6039 -106.20925 -77.72678 -375.87566 -389.55425 0 1657900 -389.55593 -389.55593 -9.936413 -4.3299057 -10.671586 -14.807747 -389.55593 0 1658000 -389.55594 -389.55594 -2.2320684 -3.505871 -1.6538958 -1.5364383 -389.55594 0 1658100 -389.55595 -389.55595 -1.0809806 -0.27428398 -1.0598703 -1.9087875 -389.55595 0 1658200 -389.55595 -389.55595 -0.67330986 -0.30073645 -0.95691558 -0.76227755 -389.55595 0 1658300 -389.55595 -389.55595 -0.41690804 -0.33438269 -0.31973936 -0.59660208 -389.55595 0 1658400 -389.55595 -389.55595 -0.45900225 -0.38376072 -0.46370601 -0.52954003 -389.55595 0 1658500 -389.55595 -389.55595 -0.19013396 -0.22928569 -0.25449677 -0.086619409 -389.55595 0 1658600 -389.55595 -389.55595 4.9758132e-05 -0.00048933066 -0.0019895655 0.0026281706 -389.55595 0 1658700 -389.55595 -389.55595 -3.8479148e-06 -1.3018721e-06 -7.5969245e-08 -1.0165903e-05 -389.55595 0 1658800 -389.55595 -389.55595 -1.523632e-06 -1.3865335e-06 -1.6484971e-06 -1.5358656e-06 -389.55595 0 1658900 -389.55595 -389.55595 -1.2817852e-08 -1.3064825e-08 -1.3898652e-08 -1.1490077e-08 -389.55595 0 1658905 -389.55595 -389.55595 1.1359722e-08 8.1892141e-09 1.1847863e-08 1.4042088e-08 -389.55595 0 Loop time of 1.66181 on 1 procs for 1101 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554254144 -389.555952806 -389.555952806 Force two-norm initial, final = 0.492235 3.29952e-11 Force max component initial, final = 0.452645 1.69125e-11 Final line search alpha, max atom move = 1 1.69125e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4342 | 1.4342 | 1.4342 | 0.0 | 86.31 Neigh | 0.03945 | 0.03945 | 0.03945 | 0.0 | 2.37 Comm | 0.045157 | 0.045157 | 0.045157 | 0.0 | 2.72 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.07 Other | | 0.1415 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658905 -389.59855 -389.59855 -126.49852 -88.309891 -42.036143 -249.14952 -389.59855 0 1659000 -389.59921 -389.59921 -1.0721907 -1.2951466 -1.6890127 -0.23241269 -389.59921 0 1659100 -389.59922 -389.59922 0.36988194 -0.094223859 0.50269026 0.7011794 -389.59922 0 1659200 -389.59922 -389.59922 0.264161 -0.039591958 0.3565205 0.47555447 -389.59922 0 1659300 -389.59922 -389.59922 -0.065566625 -0.062797165 -0.06035932 -0.073543389 -389.59922 0 1659400 -389.59922 -389.59922 -0.00075282377 -0.0059951452 -0.021744961 0.025481635 -389.59922 0 1659500 -389.59922 -389.59922 0.0013638005 0.0018537351 0.0032978423 -0.001060176 -389.59922 0 1659600 -389.59922 -389.59922 -0.00082807981 -0.0013662135 -0.0022519493 0.0011339233 -389.59922 0 1659700 -389.59922 -389.59922 7.0528479e-05 8.4553369e-05 6.0615046e-05 6.6417023e-05 -389.59922 0 1659800 -389.59922 -389.59922 -1.6775643e-07 -1.6725455e-07 -1.9006644e-07 -1.459483e-07 -389.59922 0 1659888 -389.59922 -389.59922 -1.101869e-08 -1.2857583e-08 -1.2305743e-08 -7.8927428e-09 -389.59922 0 Loop time of 1.27809 on 1 procs for 983 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598549977 -389.599217167 -389.599217167 Force two-norm initial, final = 0.329598 2.40707e-11 Force max component initial, final = 0.299956 1.54765e-11 Final line search alpha, max atom move = 1 1.54765e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0617 | 1.0617 | 1.0617 | 0.0 | 83.07 Neigh | 0.016207 | 0.016207 | 0.016207 | 0.0 | 1.27 Comm | 0.040084 | 0.040084 | 0.040084 | 0.0 | 3.14 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.08 Other | | 0.1589 | | | 12.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1659888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659888 -389.61907 -389.61907 -62.982466 -57.479003 -9.2522583 -122.21614 -389.61907 0 1659900 -389.61918 -389.61918 -3.2184057 -2.7750293 -0.46766889 -6.4125189 -389.61918 0 1660000 -389.61921 -389.61921 -0.40172615 -0.25066736 -0.98463047 0.030119378 -389.61921 0 1660100 -389.61921 -389.61921 0.0017994753 -0.024093951 0.011906814 0.017585563 -389.61921 0 1660200 -389.61921 -389.61921 0.0057880754 0.0033647397 0.016010757 -0.0020112704 -389.61921 0 1660289 -389.61921 -389.61921 4.6391764e-06 5.4119945e-05 -8.4258967e-05 4.405655e-05 -389.61921 0 Loop time of 0.822711 on 1 procs for 401 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.619070179 -389.619211879 -389.619211879 Force two-norm initial, final = 0.165819 4.83824e-07 Force max component initial, final = 0.147113 1.01409e-07 Final line search alpha, max atom move = 1 1.01409e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68782 | 0.68782 | 0.68782 | 0.0 | 83.60 Neigh | 0.03922 | 0.03922 | 0.03922 | 0.0 | 4.77 Comm | 0.043971 | 0.043971 | 0.043971 | 0.0 | 5.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.06 Other | | 0.05115 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19591 ave 19591 max 19591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19591 Ave neighs/atom = 168.888 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 : 1660289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660289 -389.61752 -389.61752 -1.6447452 -20.949643 18.555662 -2.5402546 -389.61752 0 1660300 -389.61752 -389.61752 -0.30534966 -0.063174709 -0.66296492 -0.18990934 -389.61752 0 1660400 -389.61752 -389.61752 -0.003176858 0.0096918234 -0.012011443 -0.0072109542 -389.61752 0 1660500 -389.61752 -389.61752 -0.0004513349 4.0021801e-05 -0.00082157069 -0.00057245582 -389.61752 0 1660600 -389.61752 -389.61752 -5.420408e-06 -6.4940967e-06 -4.2549028e-06 -5.5122244e-06 -389.61752 0 1660700 -389.61752 -389.61752 -5.8466336e-09 -4.9529803e-09 -1.8547193e-08 5.9602728e-09 -389.61752 0 1660761 -389.61752 -389.61752 4.0252558e-08 3.0613492e-08 4.2828149e-08 4.7316034e-08 -389.61752 0 Loop time of 0.877819 on 1 procs for 472 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.617520032 -389.617521527 -389.617521527 Force two-norm initial, final = 0.0340096 8.85599e-11 Force max component initial, final = 0.0252152 5.69501e-11 Final line search alpha, max atom move = 1 5.69501e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76614 | 0.76614 | 0.76614 | 0.0 | 87.28 Neigh | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.14 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 3.23 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.07 Other | | 0.08128 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 1660761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660761 -389.59752 -389.59752 53.667023 15.980532 39.901953 105.11858 -389.59752 0 1660800 -389.59763 -389.59763 16.490229 15.1346 17.669283 16.666804 -389.59763 0 1660900 -389.59765 -389.59765 -0.14180852 -0.42056024 0.44797206 -0.45283738 -389.59765 0 1661000 -389.59765 -389.59765 -0.11925497 -0.11795565 -0.13474208 -0.10506719 -389.59765 0 1661100 -389.59765 -389.59765 -0.043102687 0.077708882 -0.11112908 -0.095887859 -389.59765 0 1661200 -389.59765 -389.59765 -4.0484324e-05 -0.00010250208 -0.00022419238 0.0002052415 -389.59765 0 1661300 -389.59765 -389.59765 -9.0778389e-07 1.1032874e-06 5.198032e-06 -9.024671e-06 -389.59765 0 1661400 -389.59765 -389.59765 9.9819733e-08 8.1693722e-08 1.2874887e-07 8.9016608e-08 -389.59765 0 1661450 -389.59765 -389.59765 1.6146533e-09 9.2833531e-10 -7.4379985e-11 3.9900045e-09 -389.59765 0 Loop time of 1.35132 on 1 procs for 689 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 = -389.597522788 -389.597645957 -389.597645957 Force two-norm initial, final = 0.140152 8.98368e-12 Force max component initial, final = 0.126522 4.80223e-12 Final line search alpha, max atom move = 1 4.80223e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1416 | 1.1416 | 1.1416 | 0.0 | 84.48 Neigh | 0.024347 | 0.024347 | 0.024347 | 0.0 | 1.80 Comm | 0.06101 | 0.06101 | 0.06101 | 0.0 | 4.51 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.1235 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1661450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661450 -389.56401 -389.56401 100.17483 49.512739 53.766999 197.24475 -389.56401 0 1661500 -389.56439 -389.56439 -3.2432146 -3.0051987 -3.0510213 -3.6734239 -389.56439 0 1661600 -389.5644 -389.5644 -2.7128643 -3.4943524 -3.1005357 -1.5437048 -389.5644 0 1661700 -389.5644 -389.5644 0.40642919 0.39959856 0.74752195 0.072167056 -389.5644 0 1661800 -389.5644 -389.5644 0.41882982 0.57847017 0.45697356 0.22104573 -389.5644 0 1661900 -389.5644 -389.5644 0.0879682 0.088895762 0.10411476 0.070894074 -389.5644 0 1662000 -389.5644 -389.5644 0.0051091698 0.0055956497 0.0068921972 0.0028396623 -389.5644 0 1662030 -389.5644 -389.5644 0.0042861084 0.0044204368 0.0051340039 0.0033038844 -389.5644 0 Loop time of 0.688797 on 1 procs for 580 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564008058 -389.56440376 -389.56440376 Force two-norm initial, final = 0.258518 9.14032e-06 Force max component initial, final = 0.237423 6.18093e-06 Final line search alpha, max atom move = 1 6.18093e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56822 | 0.56822 | 0.56822 | 0.0 | 82.49 Neigh | 0.019972 | 0.019972 | 0.019972 | 0.0 | 2.90 Comm | 0.029588 | 0.029588 | 0.029588 | 0.0 | 4.30 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.08 Other | | 0.07031 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1662030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662030 -389.58608 -389.58608 -56.914148 -22.899338 -34.94096 -112.90215 -389.58608 0 1662100 -389.58624 -389.58624 0.020332709 -0.38323217 0.5571113 -0.112881 -389.58624 0 1662200 -389.58624 -389.58624 -0.55881358 -0.76556998 -0.48132631 -0.42954445 -389.58624 0 1662300 -389.58624 -389.58624 -0.035912215 -0.020691734 0.038610735 -0.12565565 -389.58624 0 1662400 -389.58624 -389.58624 -0.0071200466 0.0049217925 -0.0075628421 -0.01871909 -389.58624 0 1662500 -389.58624 -389.58624 -0.00012955979 -8.3719291e-05 -0.00042550281 0.00012054274 -389.58624 0 1662600 -389.58624 -389.58624 4.7971155e-05 -0.0002709615 0.00020407983 0.00021079514 -389.58624 0 1662700 -389.58624 -389.58624 1.2643407e-06 1.7774398e-06 1.1317675e-06 8.8381489e-07 -389.58624 0 1662800 -389.58624 -389.58624 1.8031081e-08 -7.4361046e-08 2.13884e-07 -8.5429712e-08 -389.58624 0 1662882 -389.58624 -389.58624 1.031204e-08 6.068953e-09 7.0831342e-09 1.7784032e-08 -389.58624 0 Loop time of 1.75644 on 1 procs for 852 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586082447 -389.586239033 -389.586239033 Force two-norm initial, final = 0.149181 2.44069e-11 Force max component initial, final = 0.135918 2.14103e-11 Final line search alpha, max atom move = 1 2.14103e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.513 | 1.513 | 1.513 | 0.0 | 86.14 Neigh | 0.016593 | 0.016593 | 0.016593 | 0.0 | 0.94 Comm | 0.042785 | 0.042785 | 0.042785 | 0.0 | 2.44 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.06 Other | | 0.1828 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1662882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662882 -389.54586 -389.54586 133.85132 72.717348 64.147091 264.68952 -389.54586 0 1662900 -389.54636 -389.54636 81.08302 62.812111 84.314393 96.122555 -389.54636 0 1663000 -389.54651 -389.54651 -0.26443622 1.1498693 -1.3973206 -0.54585739 -389.54651 0 1663100 -389.54651 -389.54651 -0.2357675 -0.20801187 -0.27906654 -0.2202241 -389.54651 0 1663200 -389.54651 -389.54651 -0.0020044488 0.0046099467 -0.0094804227 -0.0011428703 -389.54651 0 1663300 -389.54651 -389.54651 4.3484016e-05 8.6410802e-05 5.9591254e-05 -1.5550008e-05 -389.54651 0 1663400 -389.54651 -389.54651 -8.5696386e-08 -6.6857995e-08 -1.0281781e-07 -8.7413353e-08 -389.54651 0 1663405 -389.54651 -389.54651 4.8685338e-08 -4.4248671e-09 2.5128406e-08 1.2535247e-07 -389.54651 0 Loop time of 0.609632 on 1 procs for 523 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545856952 -389.546508131 -389.546508131 Force two-norm initial, final = 0.34507 1.6426e-10 Force max component initial, final = 0.318624 1.50881e-10 Final line search alpha, max atom move = 1 1.50881e-10 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51907 | 0.51907 | 0.51907 | 0.0 | 85.15 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 3.33 Comm | 0.01717 | 0.01717 | 0.01717 | 0.0 | 2.82 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.09 Other | | 0.05239 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1663405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663405 -389.50281 -389.50281 157.08339 89.920676 63.643153 317.68634 -389.50281 0 1663500 -389.5037 -389.5037 6.958905 1.1359775 11.451205 8.289533 -389.5037 0 1663600 -389.50373 -389.50373 -2.7961044 -4.0434857 -1.3029781 -3.0418495 -389.50373 0 1663700 -389.50373 -389.50373 -0.047259762 -0.08062021 -0.0035936351 -0.057565441 -389.50373 0 1663800 -389.50373 -389.50373 -0.21925153 -0.34713185 -0.24745537 -0.063167363 -389.50373 0 1663900 -389.50373 -389.50373 -0.00048761949 -0.00017320691 -0.00029210827 -0.00099754329 -389.50373 0 1664000 -389.50373 -389.50373 -3.1185332e-06 -3.4781123e-08 -1.3551e-06 -7.9657184e-06 -389.50373 0 1664100 -389.50373 -389.50373 5.1455633e-09 2.8643448e-08 2.616599e-08 -3.9372749e-08 -389.50373 0 1664142 -389.50373 -389.50373 -5.4069746e-09 1.0141859e-08 4.0258607e-08 -6.6621391e-08 -389.50373 0 Loop time of 1.25849 on 1 procs for 737 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 = -389.502809181 -389.503726366 -389.503726366 Force two-norm initial, final = 0.410871 9.55559e-11 Force max component initial, final = 0.382491 8.02019e-11 Final line search alpha, max atom move = 1 8.02019e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9711 | 0.9711 | 0.9711 | 0.0 | 77.16 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 9.43 Comm | 0.050382 | 0.050382 | 0.050382 | 0.0 | 4.00 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.1174 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 90 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 : 1664142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664142 -389.4616 -389.4616 165.75024 94.717979 56.971525 345.56121 -389.4616 0 1664200 -389.46255 -389.46255 0.37836614 3.7778903 -4.1348057 1.4920138 -389.46255 0 1664300 -389.46265 -389.46265 0.13389643 0.053477103 0.35905011 -0.010837909 -389.46265 0 1664400 -389.46265 -389.46265 0.29807726 0.22480455 0.39502062 0.27440661 -389.46265 0 1664500 -389.46265 -389.46265 0.0021415789 -0.036251761 -0.0044216566 0.047098155 -389.46265 0 1664600 -389.46265 -389.46265 0.0025844305 -0.0018803946 -0.014085353 0.023719039 -389.46265 0 1664700 -389.46265 -389.46265 -4.1967792e-05 0.00015282948 -8.4878497e-05 -0.00019385436 -389.46265 0 1664800 -389.46265 -389.46265 -8.9865381e-07 -2.5679595e-05 -1.3368318e-06 2.4320465e-05 -389.46265 0 1664900 -389.46265 -389.46265 1.4883356e-06 7.9322409e-07 1.8041311e-06 1.8676518e-06 -389.46265 0 1664966 -389.46265 -389.46265 4.2998125e-09 2.0179098e-08 -8.4507262e-09 1.1710652e-09 -389.46265 0 Loop time of 1.59685 on 1 procs for 824 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461597009 -389.462651855 -389.462651855 Force two-norm initial, final = 0.442564 3.95193e-11 Force max component initial, final = 0.416148 2.43064e-11 Final line search alpha, max atom move = 1 2.43064e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 83.66 Neigh | 0.015793 | 0.015793 | 0.015793 | 0.0 | 0.99 Comm | 0.066364 | 0.066364 | 0.066364 | 0.0 | 4.16 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.1776 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 36 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 : 1664966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664966 -389.42591 -389.42591 161.0658 86.76241 47.400323 349.03468 -389.42591 0 1665000 -389.42674 -389.42674 3.5822237 -5.7594492 16.281573 0.2245469 -389.42674 0 1665100 -389.42693 -389.42693 -0.17879807 1.3786674 0.1146622 -2.0297238 -389.42693 0 1665200 -389.42693 -389.42693 0.21351892 0.2203408 0.011907915 0.40830805 -389.42693 0 1665300 -389.42693 -389.42693 0.21387237 0.23637246 0.47464684 -0.069402209 -389.42693 0 1665400 -389.42693 -389.42693 0.045986184 0.051844393 -0.014181903 0.10029606 -389.42693 0 1665500 -389.42693 -389.42693 0.019436271 0.027244428 0.07089369 -0.039829307 -389.42693 0 1665600 -389.42693 -389.42693 0.19421609 0.1442513 0.22497063 0.21342635 -389.42693 0 1665700 -389.42693 -389.42693 0.0032690195 0.051128081 0.032488933 -0.073809955 -389.42693 0 1665800 -389.42693 -389.42693 -1.2790547e-05 -0.00016757977 0.0001496492 -2.0441073e-05 -389.42693 0 1665900 -389.42693 -389.42693 -4.7028682e-08 -1.7573288e-07 7.2851647e-07 -6.9386964e-07 -389.42693 0 1665956 -389.42693 -389.42693 -6.6314787e-08 2.3599639e-08 -1.335082e-07 -8.9035799e-08 -389.42693 0 Loop time of 1.70635 on 1 procs for 990 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 = -389.425908544 -389.426934517 -389.426934517 Force two-norm initial, final = 0.441686 1.96255e-10 Force max component initial, final = 0.420437 1.60892e-10 Final line search alpha, max atom move = 1 1.60892e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 83.48 Neigh | 0.043084 | 0.043084 | 0.043084 | 0.0 | 2.52 Comm | 0.033054 | 0.033054 | 0.033054 | 0.0 | 1.94 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.07 Other | | 0.2044 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1665956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665956 -389.3981 -389.3981 146.46887 68.990119 38.680724 331.73576 -389.3981 0 1666000 -389.39883 -389.39883 -22.359929 -8.5434433 -4.0765356 -54.459809 -389.39883 0 1666100 -389.39895 -389.39895 3.5387822 6.3332328 1.5584366 2.7246773 -389.39895 0 1666200 -389.39895 -389.39895 1.0967702 1.4820529 2.2429172 -0.43465951 -389.39895 0 1666300 -389.39895 -389.39895 0.61221057 0.64704339 0.98475922 0.20482911 -389.39895 0 1666400 -389.39896 -389.39896 -0.17349807 -0.12330972 -0.30215683 -0.095027658 -389.39896 0 1666500 -389.39896 -389.39896 -0.043094239 -0.16991298 0.090513782 -0.049883518 -389.39896 0 1666600 -389.39896 -389.39896 -0.10261971 0.040491096 -0.19172879 -0.15662143 -389.39896 0 1666700 -389.39896 -389.39896 0.016733098 -0.083391085 -0.028552221 0.1621426 -389.39896 0 1666800 -389.39896 -389.39896 2.706898e-05 0.00024593935 0.00022694243 -0.00039167484 -389.39896 0 1666900 -389.39896 -389.39896 -3.9939782e-07 -3.4847006e-07 -2.9236858e-07 -5.5735481e-07 -389.39896 0 1667000 -389.39896 -389.39896 -2.4936743e-09 -1.639013e-09 -1.8794513e-09 -3.9625587e-09 -389.39896 0 1667100 -389.39896 -389.39896 3.439692e-10 6.0065492e-10 5.0653823e-10 -7.528554e-11 -389.39896 0 1667105 -389.39896 -389.39896 4.6029453e-10 2.1670617e-10 1.9306184e-10 9.7111558e-10 -389.39896 0 Loop time of 2.15413 on 1 procs for 1149 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398098288 -389.398955463 -389.398955463 Force two-norm initial, final = 0.414355 1.4349e-12 Force max component initial, final = 0.399702 1.16989e-12 Final line search alpha, max atom move = 1 1.16989e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8327 | 1.8327 | 1.8327 | 0.0 | 85.08 Neigh | 0.060515 | 0.060515 | 0.060515 | 0.0 | 2.81 Comm | 0.034032 | 0.034032 | 0.034032 | 0.0 | 1.58 Output | 0.016265 | 0.016265 | 0.016265 | 0.0 | 0.76 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.06 Other | | 0.2094 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1667105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667105 -389.37934 -389.37934 125.47788 44.98795 33.07328 298.37242 -389.37934 0 1667200 -389.37995 -389.37995 11.722788 11.493486 10.875914 12.798963 -389.37995 0 1667300 -389.37996 -389.37996 -0.34214781 -0.048668255 -0.71579341 -0.26198177 -389.37996 0 1667400 -389.37996 -389.37996 -0.30679868 -0.19438024 -1.4226517 0.69663591 -389.37996 0 1667500 -389.37996 -389.37996 0.38400657 0.52782636 0.40857724 0.21561612 -389.37996 0 1667600 -389.37996 -389.37996 0.040794638 -0.017151033 0.092065641 0.047469305 -389.37996 0 1667700 -389.37996 -389.37996 -0.08171644 -0.090346134 -0.067689171 -0.087114016 -389.37996 0 1667800 -389.37996 -389.37996 0.0048293754 0.015513443 0.0034334026 -0.0044587197 -389.37996 0 1667900 -389.37996 -389.37996 -3.8765351e-06 -3.498952e-05 3.0989046e-05 -7.6291315e-06 -389.37996 0 1667917 -389.37996 -389.37996 -5.1346689e-05 -6.777068e-05 -5.6787076e-05 -2.9482312e-05 -389.37996 0 Loop time of 1.72757 on 1 procs for 812 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379344353 -389.379961801 -389.379961801 Force two-norm initial, final = 0.368032 1.12457e-07 Force max component initial, final = 0.35959 8.16929e-08 Final line search alpha, max atom move = 1 8.16929e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4722 | 1.4722 | 1.4722 | 0.0 | 85.22 Neigh | 0.047352 | 0.047352 | 0.047352 | 0.0 | 2.74 Comm | 0.080647 | 0.080647 | 0.080647 | 0.0 | 4.67 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.05 Other | | 0.1263 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1667917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667917 -389.36986 -389.36986 99.664392 16.634946 29.949401 252.40883 -389.36986 0 1668000 -389.37023 -389.37023 -2.6442249 -0.02518595 -4.3918565 -3.5156322 -389.37023 0 1668100 -389.37024 -389.37024 -0.023633183 -0.086199354 -0.066750524 0.082050328 -389.37024 0 1668200 -389.37024 -389.37024 -0.14251799 0.14978487 -0.10721959 -0.47011925 -389.37024 0 1668300 -389.37024 -389.37024 0.0042401312 0.13857231 -0.047612898 -0.078239015 -389.37024 0 1668400 -389.37024 -389.37024 6.9544275e-05 6.6608805e-05 6.8146787e-05 7.3877235e-05 -389.37024 0 1668500 -389.37024 -389.37024 1.1635282e-06 1.3631467e-06 1.519246e-06 6.0819187e-07 -389.37024 0 1668600 -389.37024 -389.37024 1.144845e-08 -4.3100382e-08 6.6924406e-08 1.0521326e-08 -389.37024 0 1668700 -389.37024 -389.37024 -1.9707201e-09 -8.5210413e-10 -7.6175023e-09 2.5574462e-09 -389.37024 0 1668729 -389.37024 -389.37024 3.4771796e-09 5.3196436e-09 2.0989335e-09 3.0129616e-09 -389.37024 0 Loop time of 1.31646 on 1 procs for 812 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 = -389.369860589 -389.370243191 -389.370243191 Force two-norm initial, final = 0.308402 1.01366e-11 Force max component initial, final = 0.304259 6.41375e-12 Final line search alpha, max atom move = 1 6.41375e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 84.86 Neigh | 0.055571 | 0.055571 | 0.055571 | 0.0 | 4.22 Comm | 0.040323 | 0.040323 | 0.040323 | 0.0 | 3.06 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.1023 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1668729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668729 -389.36911 -389.36911 71.171625 -13.385326 28.13498 198.76522 -389.36911 0 1668800 -389.36932 -389.36932 -8.8707235 -13.324837 -4.7642571 -8.5230763 -389.36932 0 1668900 -389.36933 -389.36933 -0.25958242 -0.22576114 -0.36274896 -0.19023717 -389.36933 0 1669000 -389.36933 -389.36933 0.043478921 -0.011452957 0.060209202 0.081680519 -389.36933 0 1669100 -389.36933 -389.36933 0.00015421517 0.0030046498 -0.0077655926 0.0052235883 -389.36933 0 1669200 -389.36933 -389.36933 -1.0196343e-07 -3.9394706e-07 -2.5696592e-07 3.4502269e-07 -389.36933 0 1669275 -389.36933 -389.36933 -4.8882769e-08 1.2988188e-08 -6.5733652e-08 -9.3902842e-08 -389.36933 0 Loop time of 0.654308 on 1 procs for 546 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 = -389.369109628 -389.369325162 -389.369325162 Force two-norm initial, final = 0.243948 1.42334e-10 Force max component initial, final = 0.239636 1.13197e-10 Final line search alpha, max atom move = 1 1.13197e-10 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57919 | 0.57919 | 0.57919 | 0.0 | 88.52 Neigh | 0.013012 | 0.013012 | 0.013012 | 0.0 | 1.99 Comm | 0.015359 | 0.015359 | 0.015359 | 0.0 | 2.35 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.08 Other | | 0.04611 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1669275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669275 -389.37597 -389.37597 42.204903 -41.985176 26.129855 142.47003 -389.37597 0 1669300 -389.37608 -389.37608 -5.6002657 0.60891417 1.2595142 -18.669225 -389.37608 0 1669400 -389.3761 -389.3761 -0.9464537 -0.7775236 -2.1808509 0.11901342 -389.3761 0 1669500 -389.37611 -389.37611 -1.3446071 -0.32964037 -1.1270374 -2.5771436 -389.37611 0 1669600 -389.37611 -389.37611 -0.68321259 -0.98631203 -0.23434731 -0.82897843 -389.37611 0 1669700 -389.37611 -389.37611 0.071798991 0.15570508 0.12720182 -0.067509927 -389.37611 0 1669800 -389.37611 -389.37611 0.0046524476 0.0051406814 0.0018181071 0.0069985543 -389.37611 0 1669900 -389.37611 -389.37611 2.1482243e-07 7.5600591e-06 2.6867033e-06 -9.6022951e-06 -389.37611 0 1670000 -389.37611 -389.37611 -5.8884824e-08 -2.63815e-08 -6.947627e-08 -8.0796703e-08 -389.37611 0 1670100 -389.37611 -389.37611 5.5321952e-08 3.8082842e-08 4.6636754e-08 8.124626e-08 -389.37611 0 1670109 -389.37611 -389.37611 1.798736e-09 -2.0404983e-09 9.5596976e-10 6.4807365e-09 -389.37611 0 Loop time of 1.18945 on 1 procs for 834 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375970538 -389.376107676 -389.376107676 Force two-norm initial, final = 0.184642 1.19156e-11 Force max component initial, final = 0.171785 7.81336e-12 Final line search alpha, max atom move = 1 7.81336e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 90.21 Neigh | 0.01763 | 0.01763 | 0.01763 | 0.0 | 1.48 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 2.05 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.07343 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1670109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670109 -389.38877 -389.38877 15.695865 -65.250256 23.867838 88.470014 -389.38877 0 1670200 -389.38889 -389.38889 -0.50040546 -0.66044124 -0.36938034 -0.47139481 -389.38889 0 1670300 -389.38889 -389.38889 -0.33852774 -0.45980027 -0.014485379 -0.54129757 -389.38889 0 1670400 -389.38889 -389.38889 -0.71865137 -0.81096363 -0.79332668 -0.55166379 -389.38889 0 1670500 -389.38889 -389.38889 0.0011476 0.010963149 -0.00069096156 -0.0068293877 -389.38889 0 1670600 -389.38889 -389.38889 0.00026090646 3.7605088e-05 0.00027309463 0.00047201966 -389.38889 0 1670700 -389.38889 -389.38889 5.2030521e-05 6.031789e-05 4.2378193e-05 5.3395481e-05 -389.38889 0 1670782 -389.38889 -389.38889 1.604812e-07 2.2479473e-07 2.2145406e-07 3.5194804e-08 -389.38889 0 Loop time of 1.069 on 1 procs for 673 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 = -389.388765788 -389.388891424 -389.388891424 Force two-norm initial, final = 0.141273 4.1811e-10 Force max component initial, final = 0.106681 2.71108e-10 Final line search alpha, max atom move = 1 2.71108e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92139 | 0.92139 | 0.92139 | 0.0 | 86.19 Neigh | 0.0083444 | 0.0083444 | 0.0083444 | 0.0 | 0.78 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 1.91 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.07 Other | | 0.118 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1670782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670782 -389.40517 -389.40517 -5.4379796 -79.937003 22.595523 41.027541 -389.40517 0 1670800 -389.40531 -389.40531 -13.927428 -14.199254 -16.785361 -10.797668 -389.40531 0 1670900 -389.40531 -389.40531 0.028054475 0.027492906 0.023709738 0.032960782 -389.40531 0 1671000 -389.40531 -389.40531 1.0641816e-05 -5.0302317e-05 0.00013800657 -5.5778802e-05 -389.40531 0 1671100 -389.40531 -389.40531 2.0087375e-05 2.5375483e-05 8.5682817e-06 2.6318362e-05 -389.40531 0 1671200 -389.40531 -389.40531 3.3867833e-09 9.9202158e-08 -7.6371268e-09 -8.1404681e-08 -389.40531 0 1671232 -389.40531 -389.40531 2.5719673e-08 2.7897788e-08 1.7810818e-08 3.1450415e-08 -389.40531 0 Loop time of 0.807498 on 1 procs for 450 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405173039 -389.405308694 -389.405308694 Force two-norm initial, final = 0.119775 5.54999e-11 Force max component initial, final = 0.0963936 3.79221e-11 Final line search alpha, max atom move = 1 3.79221e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66646 | 0.66646 | 0.66646 | 0.0 | 82.53 Neigh | 0.029468 | 0.029468 | 0.029468 | 0.0 | 3.65 Comm | 0.037357 | 0.037357 | 0.037357 | 0.0 | 4.63 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Other | | 0.07361 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1671232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671232 -389.42217 -389.42217 -19.48328 -85.29516 23.196186 3.6491345 -389.42217 0 1671300 -389.4223 -389.4223 -0.24686143 -0.15845251 -0.38346413 -0.19866765 -389.4223 0 1671400 -389.4223 -389.4223 -0.16076429 -0.26114877 -0.032725798 -0.1884183 -389.4223 0 1671500 -389.4223 -389.4223 -0.040717815 -0.025012644 -0.054128223 -0.043012579 -389.4223 0 1671600 -389.4223 -389.4223 0.043000898 0.041561119 0.034420141 0.053021434 -389.4223 0 1671700 -389.4223 -389.4223 -6.8141586e-05 0.0014038284 0.0014224854 -0.0030307385 -389.4223 0 1671800 -389.4223 -389.4223 2.4254389e-05 2.6269469e-05 2.3730539e-05 2.2763159e-05 -389.4223 0 1671900 -389.4223 -389.4223 -6.3188749e-08 7.3435419e-08 -6.5429851e-07 3.9129684e-07 -389.4223 0 1671929 -389.4223 -389.4223 8.2262891e-08 4.5550763e-08 1.0013545e-07 1.0110246e-07 -389.4223 0 Loop time of 1.27843 on 1 procs for 697 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422171726 -389.422299116 -389.422299116 Force two-norm initial, final = 0.114281 1.80481e-10 Force max component initial, final = 0.102853 1.21908e-10 Final line search alpha, max atom move = 1 1.21908e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 88.43 Neigh | 0.0081196 | 0.0081196 | 0.0081196 | 0.0 | 0.64 Comm | 0.034424 | 0.034424 | 0.034424 | 0.0 | 2.69 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Other | | 0.1044 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1671929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671929 -389.43614 -389.43614 -22.535906 -77.932638 27.550662 -17.22574 -389.43614 0 1672000 -389.43622 -389.43622 -0.20716279 0.15438512 0.11931616 -0.89518965 -389.43622 0 1672100 -389.43622 -389.43622 0.013112281 -0.18393912 0.39335805 -0.17008209 -389.43622 0 1672200 -389.43622 -389.43622 0.054019137 -0.081137168 -0.050539651 0.29373423 -389.43622 0 1672300 -389.43622 -389.43622 0.0098737976 0.081605008 -0.047105349 -0.0048782662 -389.43622 0 1672400 -389.43622 -389.43622 8.8116782e-06 1.472828e-05 4.8961961e-06 6.8105583e-06 -389.43622 0 1672500 -389.43622 -389.43622 1.1826054e-06 -2.6709185e-06 5.2428167e-06 9.7591793e-07 -389.43622 0 1672562 -389.43622 -389.43622 -9.9578769e-09 -4.1531577e-08 5.5137074e-08 -4.3479127e-08 -389.43622 0 Loop time of 1.03449 on 1 procs for 633 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43613763 -389.436220883 -389.436220883 Force two-norm initial, final = 0.106625 1.04316e-10 Force max component initial, final = 0.0939721 6.64775e-11 Final line search alpha, max atom move = 1 6.64775e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94206 | 0.94206 | 0.94206 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019036 | 0.019036 | 0.019036 | 0.0 | 1.84 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.07 Other | | 0.07254 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1672562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672562 -389.44315 -389.44315 -13.8801 -59.07386 36.060842 -18.627281 -389.44315 0 1672600 -389.44317 -389.44317 -0.41885745 -0.55037675 -0.49876634 -0.20742925 -389.44317 0 1672700 -389.44317 -389.44317 -0.08216026 -0.22195215 -0.22680844 0.20227981 -389.44317 0 1672800 -389.44317 -389.44317 -0.040967802 -0.0019539465 -0.063657935 -0.057291525 -389.44317 0 1672900 -389.44317 -389.44317 -0.0076360727 -0.0093845173 -0.0059127772 -0.0076109238 -389.44317 0 1672961 -389.44317 -389.44317 -0.00064163575 -0.00043926462 -0.00086599148 -0.00061965114 -389.44317 0 Loop time of 0.475214 on 1 procs for 399 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443148337 -389.443172357 -389.443172357 Force two-norm initial, final = 0.0877116 1.42583e-06 Force max component initial, final = 0.0712293 1.04408e-06 Final line search alpha, max atom move = 1 1.04408e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41748 | 0.41748 | 0.41748 | 0.0 | 87.85 Neigh | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.34 Comm | 0.01282 | 0.01282 | 0.01282 | 0.0 | 2.70 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.10 Other | | 0.04276 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1672961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672961 -389.43941 -389.43941 4.9706628 -33.492645 48.916494 -0.51186066 -389.43941 0 1673000 -389.43942 -389.43942 0.02601269 0.097225282 0.26462245 -0.28380966 -389.43942 0 1673100 -389.43942 -389.43942 0.0051962003 0.037981909 0.021643542 -0.04403685 -389.43942 0 1673200 -389.43942 -389.43942 0.0080453154 0.015982572 0.022742398 -0.014589024 -389.43942 0 1673300 -389.43942 -389.43942 0.0018960175 0.0029879971 0.0031102248 -0.00041016947 -389.43942 0 1673400 -389.43942 -389.43942 2.3057193e-08 -2.7036839e-06 -7.5859856e-06 1.0358841e-05 -389.43942 0 1673500 -389.43942 -389.43942 1.6589467e-08 1.4061453e-08 2.315534e-08 1.2551609e-08 -389.43942 0 1673519 -389.43942 -389.43942 -1.8614078e-08 -1.9008205e-08 -1.7017799e-08 -1.981623e-08 -389.43942 0 Loop time of 0.59351 on 1 procs for 558 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 = -389.439408684 -389.439417582 -389.439417582 Force two-norm initial, final = 0.072017 4.06503e-11 Force max component initial, final = 0.0589805 2.38935e-11 Final line search alpha, max atom move = 1 2.38935e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52108 | 0.52108 | 0.52108 | 0.0 | 87.80 Neigh | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.14 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.10 Other | | 0.05417 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1673519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673519 -389.42177 -389.42177 31.748826 -7.204374 66.013838 36.437016 -389.42177 0 1673600 -389.42189 -389.42189 -0.85675951 -0.034613202 -1.0677299 -1.4679354 -389.42189 0 1673700 -389.42189 -389.42189 -0.14200922 -0.12312573 -0.093408131 -0.20949379 -389.42189 0 1673800 -389.42189 -389.42189 -0.024274003 0.043875405 -0.089303197 -0.027394217 -389.42189 0 1673900 -389.42189 -389.42189 -0.0064627909 -0.0064965696 -0.0062365167 -0.0066552863 -389.42189 0 1674000 -389.42189 -389.42189 -2.783253e-05 -3.0616785e-05 -2.7056956e-05 -2.5823848e-05 -389.42189 0 1674100 -389.42189 -389.42189 -7.5087326e-07 -8.2309795e-07 -6.476933e-07 -7.8182853e-07 -389.42189 0 1674200 -389.42189 -389.42189 6.496349e-09 3.5086538e-09 5.0057244e-12 1.5975387e-08 -389.42189 0 1674214 -389.42189 -389.42189 1.6226884e-09 -1.361265e-09 -2.7768801e-09 9.0062102e-09 -389.42189 0 Loop time of 1.04724 on 1 procs for 695 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421768374 -389.421894232 -389.421894232 Force two-norm initial, final = 0.0990783 1.42643e-11 Force max component initial, final = 0.0795961 1.08595e-11 Final line search alpha, max atom move = 1 1.08595e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8999 | 0.8999 | 0.8999 | 0.0 | 85.93 Neigh | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.11 Comm | 0.01901 | 0.01901 | 0.01901 | 0.0 | 1.82 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.07 Other | | 0.1263 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1674214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674214 -389.38827 -389.38827 63.401466 12.76205 86.707892 90.734456 -389.38827 0 1674300 -389.38875 -389.38875 -0.19103295 -0.36982865 -0.078072092 -0.1251981 -389.38875 0 1674400 -389.38875 -389.38875 -0.056235227 -0.056698184 -0.073938361 -0.038069137 -389.38875 0 1674500 -389.38875 -389.38875 -0.024479031 -0.012795049 -0.0266542 -0.033987845 -389.38875 0 1674600 -389.38875 -389.38875 6.2170058e-05 -0.00057122504 -0.00069294326 0.0014506785 -389.38875 0 1674619 -389.38875 -389.38875 -3.6616055e-05 -0.00065842096 0.00051061881 3.7953989e-05 -389.38875 0 Loop time of 0.643569 on 1 procs for 405 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 = -389.388270482 -389.388754252 -389.388754252 Force two-norm initial, final = 0.168638 1.00858e-06 Force max component initial, final = 0.109409 7.94086e-07 Final line search alpha, max atom move = 1 7.94086e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5795 | 0.5795 | 0.5795 | 0.0 | 90.04 Neigh | 0.014777 | 0.014777 | 0.014777 | 0.0 | 2.30 Comm | 0.012399 | 0.012399 | 0.012399 | 0.0 | 1.93 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.06 Other | | 0.0364 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1674619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674619 -389.33866 -389.33866 98.935291 24.634508 109.89495 162.27642 -389.33866 0 1674700 -389.33987 -389.33987 -0.49574374 -0.98829354 -0.58067609 0.081738403 -389.33987 0 1674800 -389.33987 -389.33987 0.60681591 0.84633264 0.43758854 0.53652657 -389.33987 0 1674900 -389.33987 -389.33987 -0.0054673318 0.019693944 -0.029379735 -0.0067162041 -389.33987 0 1675000 -389.33987 -389.33987 0.00043582747 1.8307014e-05 0.00095028047 0.00033889493 -389.33987 0 1675100 -389.33987 -389.33987 8.4448023e-07 -1.7961981e-06 -9.1107826e-06 1.3440421e-05 -389.33987 0 1675200 -389.33987 -389.33987 7.18666e-07 8.8328697e-07 8.2082876e-07 4.5188225e-07 -389.33987 0 1675254 -389.33987 -389.33987 -5.3238283e-08 -1.1007166e-07 -1.5598582e-08 -3.4044609e-08 -389.33987 0 Loop time of 1.45803 on 1 procs for 635 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338660411 -389.33987197 -389.33987197 Force two-norm initial, final = 0.262518 1.41975e-10 Force max component initial, final = 0.195698 1.32783e-10 Final line search alpha, max atom move = 1 1.32783e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2516 | 1.2516 | 1.2516 | 0.0 | 85.85 Neigh | 0.025862 | 0.025862 | 0.025862 | 0.0 | 1.77 Comm | 0.061746 | 0.061746 | 0.061746 | 0.0 | 4.23 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.1179 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1675254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675254 -389.27493 -389.27493 145.43291 48.636796 134.60751 253.05442 -389.27493 0 1675300 -389.27733 -389.27733 -3.6433225 -12.611073 -11.048437 12.729543 -389.27733 0 1675400 -389.27741 -389.27741 1.384601 1.4969899 2.1890324 0.46778064 -389.27741 0 1675500 -389.27741 -389.27741 1.2371228 2.4818184 0.86973657 0.35981345 -389.27741 0 1675600 -389.27741 -389.27741 0.67571804 0.077229947 0.855116 1.0948082 -389.27741 0 1675700 -389.27741 -389.27741 0.014923488 0.14475051 -0.040964556 -0.059015491 -389.27741 0 1675800 -389.27741 -389.27741 0.18630043 0.13276223 0.18459474 0.2415443 -389.27741 0 1675900 -389.27741 -389.27741 0.0068662972 -0.026600963 0.021160209 0.026039646 -389.27741 0 1676000 -389.27741 -389.27741 0.00080414365 -0.0044316919 0.0042518456 0.0025922772 -389.27741 0 1676100 -389.27741 -389.27741 0.0021110653 0.0015658987 0.0018368596 0.0029304377 -389.27741 0 1676200 -389.27741 -389.27741 9.2456238e-06 1.6313005e-05 1.7715853e-05 -6.2919869e-06 -389.27741 0 1676300 -389.27741 -389.27741 1.4170105e-08 -1.8476662e-07 -6.9321106e-09 2.3420905e-07 -389.27741 0 1676387 -389.27741 -389.27741 -6.7712941e-08 -8.8821206e-08 -8.615775e-09 -1.0570184e-07 -389.27741 0 Loop time of 2.04186 on 1 procs for 1133 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274929964 -389.277412348 -389.277412348 Force two-norm initial, final = 0.381364 1.73038e-10 Force max component initial, final = 0.30523 1.27497e-10 Final line search alpha, max atom move = 1 1.27497e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7251 | 1.7251 | 1.7251 | 0.0 | 84.49 Neigh | 0.036231 | 0.036231 | 0.036231 | 0.0 | 1.77 Comm | 0.067128 | 0.067128 | 0.067128 | 0.0 | 3.29 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.07 Other | | 0.2118 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1676387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676387 -389.20195 -389.20195 203.00065 92.78775 158.64952 357.56469 -389.20195 0 1676400 -389.20545 -389.20545 52.341716 75.34655 45.384167 36.29443 -389.20545 0 1676500 -389.20637 -389.20637 5.3613461 12.509617 10.301552 -6.7271304 -389.20637 0 1676600 -389.20638 -389.20638 -0.40913781 -0.256802 -0.48180096 -0.48881045 -389.20638 0 1676700 -389.20638 -389.20638 -0.44079151 -0.39609158 -0.7001016 -0.22618135 -389.20638 0 1676800 -389.20638 -389.20638 -0.5696485 -0.76503879 -0.45123378 -0.49267294 -389.20638 0 1676900 -389.20638 -389.20638 -0.22471095 -0.54363992 -0.17643428 0.045941344 -389.20638 0 1677000 -389.20638 -389.20638 0.038536384 0.26684879 -0.13680998 -0.01442965 -389.20638 0 1677100 -389.20638 -389.20638 -0.15872006 -0.051300777 -0.16821884 -0.25664058 -389.20638 0 1677200 -389.20638 -389.20638 -0.024378284 -0.03026099 -0.021061313 -0.021812549 -389.20638 0 1677300 -389.20638 -389.20638 -0.0015466395 -0.00046850385 -0.0017021626 -0.0024692519 -389.20638 0 1677400 -389.20638 -389.20638 -0.00015699483 0.00013457713 -0.00034233161 -0.00026323001 -389.20638 0 1677500 -389.20638 -389.20638 -2.9112556e-06 -8.2869974e-06 3.9191454e-06 -4.3659147e-06 -389.20638 0 1677600 -389.20638 -389.20638 -3.0819251e-09 -3.6336223e-09 -5.0792443e-09 -5.3290867e-10 -389.20638 0 1677663 -389.20638 -389.20638 -2.1956909e-09 -1.8292005e-09 -9.9517186e-10 -3.7627002e-09 -389.20638 0 Loop time of 2.54922 on 1 procs for 1276 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201946335 -389.206377672 -389.206377672 Force two-norm initial, final = 0.520493 5.61244e-12 Force max component initial, final = 0.431419 4.53989e-12 Final line search alpha, max atom move = 1 4.53989e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.099 | 2.099 | 2.099 | 0.0 | 82.34 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 4.45 Comm | 0.046364 | 0.046364 | 0.046364 | 0.0 | 1.82 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.06 Other | | 0.2887 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19456 ave 19456 max 19456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19456 Ave neighs/atom = 167.724 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 : 1677663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677663 -389.12759 -389.12759 265.40081 152.74674 178.37655 465.07913 -389.12759 0 1677700 -389.13386 -389.13386 -31.438325 -62.585412 -37.803767 6.0742049 -389.13386 0 1677800 -389.13454 -389.13454 4.7092413 7.8100312 1.7592207 4.5584718 -389.13454 0 1677900 -389.13459 -389.13459 1.5942898 -0.3574587 4.3614988 0.77882934 -389.13459 0 1678000 -389.13459 -389.13459 0.81321378 -0.2814725 1.0191911 1.7019227 -389.13459 0 1678100 -389.13459 -389.13459 -0.0049324098 0.0020083204 -0.004927647 -0.011877903 -389.13459 0 1678200 -389.13459 -389.13459 -6.1314173e-06 -3.6499851e-05 -4.6189898e-05 6.4295497e-05 -389.13459 0 1678300 -389.13459 -389.13459 1.4421706e-06 1.6609781e-06 2.1823517e-06 4.8318204e-07 -389.13459 0 1678330 -389.13459 -389.13459 1.9234474e-07 3.1521042e-07 1.4835685e-06 -1.2217447e-06 -389.13459 0 Loop time of 1.36563 on 1 procs for 667 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127586881 -389.13458913 -389.13458913 Force two-norm initial, final = 0.666994 2.90812e-09 Force max component initial, final = 0.561393 1.79159e-09 Final line search alpha, max atom move = 1 1.79159e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1092 | 1.1092 | 1.1092 | 0.0 | 81.22 Neigh | 0.10499 | 0.10499 | 0.10499 | 0.0 | 7.69 Comm | 0.024113 | 0.024113 | 0.024113 | 0.0 | 1.77 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.06 Other | | 0.1265 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 109 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 : 1678330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678330 -389.06186 -389.06186 324.24286 222.1471 189.38587 561.19563 -389.06186 0 1678400 -389.07111 -389.07111 -122.20419 -59.443312 -188.52516 -118.64408 -389.07111 0 1678500 -389.07158 -389.07158 -3.5143063 -4.1553857 -0.65418989 -5.7333434 -389.07158 0 1678600 -389.07159 -389.07159 -1.6985575 -3.2219467 0.45630022 -2.330026 -389.07159 0 1678700 -389.07159 -389.07159 0.37634489 0.33147335 0.41015419 0.38740714 -389.07159 0 1678800 -389.07159 -389.07159 0.0025927016 0.23319837 -0.078858577 -0.14656169 -389.07159 0 1678900 -389.07159 -389.07159 -0.0038444024 -0.0082913346 -0.045439655 0.042197783 -389.07159 0 1679000 -389.07159 -389.07159 0.00016804529 0.00019931518 0.00012857204 0.00017624865 -389.07159 0 1679100 -389.07159 -389.07159 -1.0289821e-06 -8.4737972e-07 -8.9531108e-07 -1.3442555e-06 -389.07159 0 1679200 -389.07159 -389.07159 2.5322017e-09 -7.0173145e-09 1.2275184e-08 2.3387359e-09 -389.07159 0 1679225 -389.07159 -389.07159 -2.8227151e-10 4.6211162e-09 -1.9428437e-08 1.3960507e-08 -389.07159 0 Loop time of 1.52148 on 1 procs for 895 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061858656 -389.071590763 -389.071590763 Force two-norm initial, final = 0.802271 3.0319e-11 Force max component initial, final = 0.677837 2.34823e-11 Final line search alpha, max atom move = 1 2.34823e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 80.36 Neigh | 0.15131 | 0.15131 | 0.15131 | 0.0 | 9.94 Comm | 0.029864 | 0.029864 | 0.029864 | 0.0 | 1.96 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1166 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679225 -389.01447 -389.01447 368.50602 290.06842 187.60059 627.84906 -389.01447 0 1679300 -389.02581 -389.02581 22.156731 48.043208 4.2867259 14.140257 -389.02581 0 1679400 -389.02604 -389.02604 1.2432801 1.7397932 0.51465333 1.4753939 -389.02604 0 1679500 -389.02605 -389.02605 1.6452111 2.844808 0.38333664 1.7074886 -389.02605 0 1679600 -389.02605 -389.02605 -0.42146656 -0.2378795 -0.59083945 -0.43568072 -389.02605 0 1679700 -389.02605 -389.02605 0.33742725 0.56470458 0.42802715 0.019550011 -389.02605 0 1679800 -389.02605 -389.02605 0.024847869 0.0030398133 0.044008888 0.027494904 -389.02605 0 1679900 -389.02605 -389.02605 0.00076077633 0.02944256 -0.0067429233 -0.020417308 -389.02605 0 1680000 -389.02605 -389.02605 0.00020441728 0.00018803405 0.00021960685 0.00020561094 -389.02605 0 1680100 -389.02605 -389.02605 4.5395676e-06 4.4021558e-06 1.0704461e-06 8.1461009e-06 -389.02605 0 1680126 -389.02605 -389.02605 1.7259758e-08 -9.8932098e-08 -2.5513442e-08 1.7622481e-07 -389.02605 0 Loop time of 1.87935 on 1 procs for 901 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.014474734 -389.026048594 -389.026048594 Force two-norm initial, final = 0.901743 2.55636e-10 Force max component initial, final = 0.758953 2.13028e-10 Final line search alpha, max atom move = 1 2.13028e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 83.41 Neigh | 0.042986 | 0.042986 | 0.042986 | 0.0 | 2.29 Comm | 0.042201 | 0.042201 | 0.042201 | 0.0 | 2.25 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.06 Other | | 0.2254 | | | 11.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 86 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 : 1680126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680126 -388.99092 -388.99092 386.3699 340.76588 171.20134 647.14248 -388.99092 0 1680200 -389.00187 -389.00187 5.200205 13.528548 -3.8525046 5.9245719 -389.00187 0 1680300 -389.00227 -389.00227 -0.46767938 0.83054004 -1.8306541 -0.40292404 -389.00227 0 1680400 -389.00228 -389.00228 -1.4375943 -0.60664144 -1.6362699 -2.0698716 -389.00228 0 1680500 -389.00228 -389.00228 -1.2130471 -1.2533358 -1.5315344 -0.85427132 -389.00228 0 1680600 -389.00228 -389.00228 0.0035920588 -0.00048950756 -0.0029503452 0.014216029 -389.00228 0 1680700 -389.00228 -389.00228 0.0015376226 0.0035141338 -0.0087432079 0.0098419418 -389.00228 0 1680800 -389.00228 -389.00228 1.7112287e-05 7.3777844e-05 -0.00018108158 0.0001586406 -389.00228 0 1680900 -389.00228 -389.00228 7.6030362e-09 -2.4482675e-07 2.5554135e-07 1.2094504e-08 -389.00228 0 1681000 -389.00228 -389.00228 -2.510527e-09 1.2205218e-10 -5.2265094e-09 -2.4271239e-09 -389.00228 0 1681057 -389.00228 -389.00228 -1.8371537e-09 -3.3978646e-09 -3.1670162e-09 1.0534197e-09 -389.00228 0 Loop time of 1.45314 on 1 procs for 931 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 = -388.990920481 -389.002277724 -389.002277724 Force two-norm initial, final = 0.939161 5.88884e-12 Force max component initial, final = 0.783 4.11458e-12 Final line search alpha, max atom move = 1 4.11458e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 85.19 Neigh | 0.027086 | 0.027086 | 0.027086 | 0.0 | 1.86 Comm | 0.030446 | 0.030446 | 0.030446 | 0.0 | 2.10 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.07 Other | | 0.1564 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1681057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681057 -388.98942 -388.98942 371.66976 360.1366 142.92427 611.9484 -388.98942 0 1681100 -388.99769 -388.99769 -2.2361739 61.141744 -14.942958 -52.907307 -388.99769 0 1681200 -388.99844 -388.99844 8.3801529 9.4093011 5.4031309 10.328027 -388.99844 0 1681300 -388.99848 -388.99848 -0.844489 -1.1571846 -0.56053824 -0.81574417 -388.99848 0 1681400 -388.99848 -388.99848 -0.067491981 -0.037469443 -0.080483162 -0.084523338 -388.99848 0 1681500 -388.99848 -388.99848 0.014175306 0.056167757 -0.014049286 0.00040744627 -388.99848 0 1681600 -388.99848 -388.99848 0.11815777 0.18244334 0.27577965 -0.10374968 -388.99848 0 1681700 -388.99848 -388.99848 0.11999386 0.18122327 0.11566376 0.063094545 -388.99848 0 1681800 -388.99848 -388.99848 0.045741171 0.041981704 0.050955685 0.044286124 -388.99848 0 1681826 -388.99848 -388.99848 -5.6076071e-05 -5.0315972e-05 0.00052179474 -0.00063970698 -388.99848 0 Loop time of 1.18923 on 1 procs for 769 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989423486 -388.998478661 -388.998478661 Force two-norm initial, final = 0.901055 7.17989e-06 Force max component initial, final = 0.741114 1.39973e-06 Final line search alpha, max atom move = 1 1.39973e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97564 | 0.97564 | 0.97564 | 0.0 | 82.04 Neigh | 0.056729 | 0.056729 | 0.056729 | 0.0 | 4.77 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 3.83 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.1103 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 100 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 : 1681826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681826 -389.00256 -389.00256 328.64881 344.26445 109.08882 532.59317 -389.00256 0 1681900 -389.00835 -389.00835 -7.8259666 -8.8137685 -7.2219558 -7.4421754 -389.00835 0 1682000 -389.00855 -389.00855 -0.63546933 -0.18742016 -1.4905078 -0.22848001 -389.00855 0 1682100 -389.00855 -389.00855 -1.5527298 -2.8619578 -1.1213563 -0.67487536 -389.00855 0 1682200 -389.00855 -389.00855 0.11240719 0.0080301969 -0.93972052 1.2689119 -389.00855 0 1682300 -389.00855 -389.00855 -0.28710421 -0.41440911 -0.235607 -0.21129652 -389.00855 0 1682400 -389.00855 -389.00855 -0.32155109 -0.26141097 -0.41069332 -0.29254897 -389.00855 0 1682500 -389.00855 -389.00855 0.031218909 0.00090225348 0.10581082 -0.013056346 -389.00855 0 1682600 -389.00855 -389.00855 0.010963486 0.013557049 0.013757499 0.0055759093 -389.00855 0 1682696 -389.00855 -389.00855 0.0044394619 0.033773613 0.019590562 -0.040045789 -389.00855 0 Loop time of 1.78328 on 1 procs for 870 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.002556695 -389.008549393 -389.008549393 Force two-norm initial, final = 0.79755 6.89494e-05 Force max component initial, final = 0.645548 4.85399e-05 Final line search alpha, max atom move = 1 4.85399e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4958 | 1.4958 | 1.4958 | 0.0 | 83.88 Neigh | 0.068182 | 0.068182 | 0.068182 | 0.0 | 3.82 Comm | 0.0717 | 0.0717 | 0.0717 | 0.0 | 4.02 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.06 Other | | 0.1464 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 Neighbor list builds = 84 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 : 1682696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682696 -389.02198 -389.02198 267.50708 299.69033 75.443985 427.38691 -389.02198 0 1682700 -389.02251 -389.02251 -57.343692 -137.69857 -388.44264 354.11013 -389.02251 0 1682800 -389.02529 -389.02529 41.565186 70.224058 3.1159428 51.355556 -389.02529 0 1682900 -389.02537 -389.02537 0.15365016 1.4671359 2.21377 -3.2199555 -389.02537 0 1683000 -389.02537 -389.02537 0.0064991799 0.021117812 0.01332645 -0.014946722 -389.02537 0 1683100 -389.02537 -389.02537 -0.00065080462 -0.0045643755 -0.012406217 0.015018178 -389.02537 0 1683200 -389.02537 -389.02537 4.0538584e-05 0.00026944556 0.00016388483 -0.00031171464 -389.02537 0 1683300 -389.02537 -389.02537 1.2268867e-07 -2.7271722e-06 1.2971234e-06 1.7981148e-06 -389.02537 0 1683400 -389.02537 -389.02537 -9.9874153e-09 -7.5819612e-09 -7.294208e-09 -1.5086077e-08 -389.02537 0 1683500 -389.02537 -389.02537 3.8454691e-09 3.7556717e-09 3.1122901e-09 4.6684455e-09 -389.02537 0 1683563 -389.02537 -389.02537 1.358502e-09 1.0436716e-09 1.5735214e-09 1.4583128e-09 -389.02537 0 Loop time of 1.52529 on 1 procs for 867 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 = -389.021979378 -389.02536754 -389.02536754 Force two-norm initial, final = 0.651981 3.26566e-12 Force max component initial, final = 0.518374 1.90981e-12 Final line search alpha, max atom move = 1 1.90981e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2048 | 1.2048 | 1.2048 | 0.0 | 78.99 Neigh | 0.068011 | 0.068011 | 0.068011 | 0.0 | 4.46 Comm | 0.051202 | 0.051202 | 0.051202 | 0.0 | 3.36 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.2 | | | 13.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19422 ave 19422 max 19422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19422 Ave neighs/atom = 167.431 Neighbor list builds = 72 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 : 1683563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683563 -389.04118 -389.04118 196.56107 235.11669 44.620294 309.94622 -389.04118 0 1683600 -389.04263 -389.04263 17.920233 39.375163 -6.2034293 20.588965 -389.04263 0 1683700 -389.04278 -389.04278 -2.5953874 -2.9064326 -2.4759674 -2.4037621 -389.04278 0 1683800 -389.04278 -389.04278 -2.0617936 -1.4941085 -2.9058189 -1.7854534 -389.04278 0 1683900 -389.04278 -389.04278 -0.69486065 -0.828963 -0.63613246 -0.61948648 -389.04278 0 1684000 -389.04279 -389.04279 0.025446634 0.028658702 0.028785106 0.018896094 -389.04279 0 1684100 -389.04279 -389.04279 0.033852583 0.033769569 0.038962069 0.028826112 -389.04279 0 1684172 -389.04279 -389.04279 0.04134994 0.07723569 0.038983088 0.007831043 -389.04279 0 Loop time of 1.28842 on 1 procs for 609 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 = -389.041175158 -389.042787717 -389.042787717 Force two-norm initial, final = 0.483259 0.000106064 Force max component initial, final = 0.376115 9.37387e-05 Final line search alpha, max atom move = 1 9.37387e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 81.92 Neigh | 0.08707 | 0.08707 | 0.08707 | 0.0 | 6.76 Comm | 0.031394 | 0.031394 | 0.031394 | 0.0 | 2.44 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.05 Other | | 0.1138 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19374 ave 19374 max 19374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19374 Ave neighs/atom = 167.017 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 : 1684172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684172 -389.05567 -389.05567 123.45155 160.70378 17.697664 191.95321 -389.05567 0 1684200 -389.0562 -389.0562 5.6884725 24.757312 -20.117458 12.425563 -389.0562 0 1684300 -389.05624 -389.05624 2.9051682 3.4800186 0.27751342 4.9579726 -389.05624 0 1684400 -389.05624 -389.05624 2.0474993 4.3355172 0.50082246 1.3061584 -389.05624 0 1684500 -389.05625 -389.05625 1.4310447 2.8228526 1.7070689 -0.23678729 -389.05625 0 1684600 -389.05625 -389.05625 -0.091422863 -0.98184215 -0.11506732 0.82264088 -389.05625 0 1684700 -389.05625 -389.05625 -0.0024129698 -0.0018261157 -0.011423051 0.0060102569 -389.05625 0 1684800 -389.05625 -389.05625 -0.001613141 -0.0017515075 -0.001326604 -0.0017613116 -389.05625 0 1684851 -389.05625 -389.05625 0.00024248238 0.00031170558 0.00095707383 -0.00054133229 -389.05625 0 Loop time of 1.2062 on 1 procs for 679 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 = -389.055666528 -389.056254403 -389.056254403 Force two-norm initial, final = 0.309354 1.39183e-06 Force max component initial, final = 0.233009 1.16213e-06 Final line search alpha, max atom move = 1 1.16213e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0502 | 1.0502 | 1.0502 | 0.0 | 87.07 Neigh | 0.034585 | 0.034585 | 0.034585 | 0.0 | 2.87 Comm | 0.037452 | 0.037452 | 0.037452 | 0.0 | 3.10 Output | 0.016329 | 0.016329 | 0.016329 | 0.0 | 1.35 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.06686 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1684851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684851 -389.06278 -389.06278 53.901166 84.724135 -5.7985762 82.777939 -389.06278 0 1684900 -389.06289 -389.06289 0.52816732 4.3454249 0.45059624 -3.2115192 -389.06289 0 1685000 -389.06289 -389.06289 -0.034803432 -0.032948656 0.10776148 -0.17922312 -389.06289 0 1685100 -389.06289 -389.06289 -0.0059196493 -0.014873475 0.0062352369 -0.0091207095 -389.06289 0 1685135 -389.06289 -389.06289 0.00048799596 0.00038672725 0.00071676518 0.00036049545 -389.06289 0 Loop time of 0.474983 on 1 procs for 284 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062780535 -389.062889552 -389.062889552 Force two-norm initial, final = 0.145819 1.99145e-06 Force max component initial, final = 0.102866 8.70374e-07 Final line search alpha, max atom move = 1 8.70374e-07 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39465 | 0.39465 | 0.39465 | 0.0 | 83.09 Neigh | 0.013655 | 0.013655 | 0.013655 | 0.0 | 2.87 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 5.51 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.07 Other | | 0.04009 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1685135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685135 -389.06134 -389.06134 -12.86644 8.8215811 -27.407284 -20.013616 -389.06134 0 1685200 -389.06135 -389.06135 0.7970503 0.71143735 0.79257998 0.88713357 -389.06135 0 1685300 -389.06135 -389.06135 0.074243581 0.0050311984 0.17485005 0.042849493 -389.06135 0 1685400 -389.06135 -389.06135 0.17736069 0.15066613 0.34912591 0.032290033 -389.06135 0 1685500 -389.06135 -389.06135 0.0033928969 -0.0072248124 0.04372459 -0.026321087 -389.06135 0 1685600 -389.06135 -389.06135 -0.0098040204 -0.0075312039 -0.010294552 -0.011586305 -389.06135 0 1685700 -389.06135 -389.06135 4.5349598e-07 6.3269295e-07 -1.2678231e-06 1.9956181e-06 -389.06135 0 1685800 -389.06135 -389.06135 7.7213277e-07 5.7383871e-07 8.7182268e-07 8.7073692e-07 -389.06135 0 1685900 -389.06135 -389.06135 9.2871857e-09 2.9087354e-08 -3.6909523e-09 2.4651557e-09 -389.06135 0 1685901 -389.06135 -389.06135 -1.10309e-08 -5.1137547e-09 -1.5581153e-08 -1.2397792e-08 -389.06135 0 Loop time of 1.43019 on 1 procs for 766 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 = -389.061342848 -389.06134969 -389.06134969 Force two-norm initial, final = 0.0429394 2.82627e-11 Force max component initial, final = 0.0332786 1.89192e-11 Final line search alpha, max atom move = 1 1.89192e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2335 | 1.2335 | 1.2335 | 0.0 | 86.25 Neigh | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.14 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 1.58 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.1709 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1685901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685901 -389.05148 -389.05148 -78.860369 -66.896081 -48.898759 -120.78627 -389.05148 0 1686000 -389.05171 -389.05171 1.4120963 0.71862972 0.42069901 3.0969601 -389.05171 0 1686100 -389.05172 -389.05172 0.038439305 1.0254337 -1.2217425 0.31162676 -389.05172 0 1686200 -389.05172 -389.05172 0.23460647 0.59710038 0.13809709 -0.031378058 -389.05172 0 1686300 -389.05172 -389.05172 -0.13861879 -0.16425565 -0.10522968 -0.14637106 -389.05172 0 1686400 -389.05172 -389.05172 -0.002293766 -0.0072024514 -0.014232838 0.014553991 -389.05172 0 1686500 -389.05172 -389.05172 -0.0040033364 -0.004478243 -0.0038306195 -0.0037011465 -389.05172 0 1686600 -389.05172 -389.05172 -4.6982516e-05 -7.830686e-05 0.00011101862 -0.0001736593 -389.05172 0 1686700 -389.05172 -389.05172 6.5248935e-08 6.8037047e-08 2.0820032e-07 -8.0490566e-08 -389.05172 0 1686793 -389.05172 -389.05172 8.3345502e-09 7.8978083e-09 5.8954556e-09 1.1210387e-08 -389.05172 0 Loop time of 1.9675 on 1 procs for 892 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 = -389.051483542 -389.051716129 -389.051716129 Force two-norm initial, final = 0.180995 2.14054e-11 Force max component initial, final = 0.146659 1.36115e-11 Final line search alpha, max atom move = 1 1.36115e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.583 | 1.583 | 1.583 | 0.0 | 80.46 Neigh | 0.047117 | 0.047117 | 0.047117 | 0.0 | 2.39 Comm | 0.092127 | 0.092127 | 0.092127 | 0.0 | 4.68 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.05 Other | | 0.244 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1686793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686793 -389.03468 -389.03468 -146.11562 -142.31999 -72.009125 -224.01774 -389.03468 0 1686800 -389.03518 -389.03518 -1.5162566 8.3949217 -3.3705385 -9.5731531 -389.03518 0 1686900 -389.03553 -389.03553 1.1590792 1.250563 1.1257716 1.1009029 -389.03553 0 1687000 -389.03554 -389.03554 0.85542559 0.59853322 0.55659711 1.4111464 -389.03554 0 1687100 -389.03554 -389.03554 0.1096874 -0.16897512 0.20511704 0.29292028 -389.03554 0 1687200 -389.03554 -389.03554 0.10030168 0.020370825 0.15850963 0.12202459 -389.03554 0 1687300 -389.03554 -389.03554 0.012281467 0.011043848 0.017849769 0.0079507829 -389.03554 0 1687400 -389.03554 -389.03554 0.00011920364 0.00027587468 0.00013426148 -5.2525226e-05 -389.03554 0 1687441 -389.03554 -389.03554 -3.3010913e-06 -1.7631146e-06 -3.1148335e-06 -5.0253259e-06 -389.03554 0 Loop time of 1.38866 on 1 procs for 648 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034684792 -389.035536471 -389.035536471 Force two-norm initial, final = 0.339638 8.00092e-09 Force max component initial, final = 0.271968 6.10085e-09 Final line search alpha, max atom move = 1 6.10085e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2156 | 1.2156 | 1.2156 | 0.0 | 87.54 Neigh | 0.02308 | 0.02308 | 0.02308 | 0.0 | 1.66 Comm | 0.04878 | 0.04878 | 0.04878 | 0.0 | 3.51 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.1002 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 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 : 1687441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687441 -389.01398 -389.01398 -216.00318 -216.4747 -98.145345 -333.38948 -389.01398 0 1687500 -389.01594 -389.01594 -12.626134 -26.878254 0.29598924 -11.296138 -389.01594 0 1687600 -389.01604 -389.01604 3.3723043 7.2975618 1.7760445 1.0433067 -389.01604 0 1687700 -389.01604 -389.01604 0.65764074 0.1055273 0.98180615 0.88558877 -389.01604 0 1687800 -389.01604 -389.01604 -0.011078985 0.37885032 -0.33899937 -0.073087906 -389.01604 0 1687900 -389.01604 -389.01604 -0.00028887021 -6.7343458e-05 -0.0018095418 0.0010102747 -389.01604 0 1688000 -389.01604 -389.01604 -2.0320711e-05 6.1354613e-06 7.7285734e-05 -0.00014438333 -389.01604 0 1688100 -389.01604 -389.01604 -6.6176428e-06 -7.7397291e-06 -8.7490213e-06 -3.3641781e-06 -389.01604 0 1688200 -389.01604 -389.01604 3.6049911e-09 -8.4185435e-09 1.6716088e-08 2.5174288e-09 -389.01604 0 1688300 -389.01604 -389.01604 8.8641794e-10 2.5872064e-09 -6.3883439e-10 7.1088178e-10 -389.01604 0 1688326 -389.01604 -389.01604 1.502663e-11 -7.3818136e-10 -2.2459697e-10 1.0078582e-09 -389.01604 0 Loop time of 1.04392 on 1 procs for 885 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.013979815 -389.016040074 -389.016040074 Force two-norm initial, final = 0.505641 2.23816e-12 Force max component initial, final = 0.40465 1.22325e-12 Final line search alpha, max atom move = 1 1.22325e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86435 | 0.86435 | 0.86435 | 0.0 | 82.80 Neigh | 0.048858 | 0.048858 | 0.048858 | 0.0 | 4.68 Comm | 0.036221 | 0.036221 | 0.036221 | 0.0 | 3.47 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.09 Other | | 0.09339 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19407 ave 19407 max 19407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19407 Ave neighs/atom = 167.302 Neighbor list builds = 46 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 : 1688326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688326 -388.99436 -388.99436 -287.13206 -284.5442 -127.30887 -449.54312 -388.99436 0 1688400 -388.99842 -388.99842 12.613785 11.758732 12.109488 13.973137 -388.99842 0 1688500 -388.99854 -388.99854 6.9638617 13.450475 2.2235193 5.2175905 -388.99854 0 1688600 -388.99855 -388.99855 1.2793369 0.87834306 0.63264884 2.3270189 -388.99855 0 1688700 -388.99855 -388.99855 0.12631366 0.5884784 -0.16955421 -0.039983215 -388.99855 0 1688800 -388.99855 -388.99855 -0.010257053 -0.18464607 0.12509403 0.028780883 -388.99855 0 1688900 -388.99855 -388.99855 -0.022544928 -0.10439177 0.099169297 -0.062412314 -388.99855 0 1689000 -388.99855 -388.99855 0.18052264 0.23990511 0.1384092 0.16325363 -388.99855 0 1689100 -388.99855 -388.99855 0.015990848 0.015584833 0.013681623 0.018706088 -388.99855 0 1689200 -388.99855 -388.99855 9.393214e-05 0.00011063702 -1.0096814e-05 0.00018125622 -388.99855 0 1689300 -388.99855 -388.99855 1.8098524e-07 -4.9658689e-06 2.2627272e-06 3.2460974e-06 -388.99855 0 1689400 -388.99855 -388.99855 -3.6429639e-08 4.0542686e-08 -5.3141515e-08 -9.6690089e-08 -388.99855 0 1689500 -388.99855 -388.99855 -7.1180191e-10 -4.8596403e-09 2.9037259e-08 -2.6313024e-08 -388.99855 0 1689525 -388.99855 -388.99855 -8.2551965e-10 -1.0890041e-09 8.0644233e-10 -2.1939972e-09 -388.99855 0 Loop time of 1.86717 on 1 procs for 1199 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 = -388.994358233 -388.998547245 -388.998547245 Force two-norm initial, final = 0.675823 5.62372e-12 Force max component initial, final = 0.545413 2.66183e-12 Final line search alpha, max atom move = 1 2.66183e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5823 | 1.5823 | 1.5823 | 0.0 | 84.74 Neigh | 0.072784 | 0.072784 | 0.072784 | 0.0 | 3.90 Comm | 0.05297 | 0.05297 | 0.05297 | 0.0 | 2.84 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.07 Other | | 0.1576 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19423 ave 19423 max 19423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19423 Ave neighs/atom = 167.44 Neighbor list builds = 138 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689525 -388.98333 -388.98333 -356.28107 -339.71033 -158.69735 -570.43554 -388.98333 0 1689600 -388.99076 -388.99076 13.014413 7.2116245 18.263899 13.567715 -388.99076 0 1689700 -388.99088 -388.99088 -2.268215 0.13360183 -3.8726083 -3.0656386 -388.99088 0 1689800 -388.99089 -388.99089 -4.5486319 -6.0847143 -5.0524246 -2.5087568 -388.99089 0 1689900 -388.99092 -388.99092 -0.0068085506 0.030019567 -0.016861521 -0.033583698 -388.99092 0 1690000 -388.99092 -388.99092 -0.060681548 -0.063422532 -0.049014509 -0.069607603 -388.99092 0 1690041 -388.99092 -388.99092 0.014631508 -0.025710781 0.035551518 0.034053787 -388.99092 0 Loop time of 0.943596 on 1 procs for 516 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98333473 -388.990922435 -388.990922435 Force two-norm initial, final = 0.844017 7.0651e-05 Force max component initial, final = 0.691674 4.30662e-05 Final line search alpha, max atom move = 1 4.30662e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68092 | 0.68092 | 0.68092 | 0.0 | 72.16 Neigh | 0.16688 | 0.16688 | 0.16688 | 0.0 | 17.69 Comm | 0.034642 | 0.034642 | 0.034642 | 0.0 | 3.67 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.06055 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19447 ave 19447 max 19447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19447 Ave neighs/atom = 167.647 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690041 -388.99106 -388.99106 -416.73936 -372.74945 -189.79116 -687.67748 -388.99106 0 1690100 -389.00214 -389.00214 -26.920821 -29.269595 -9.1214763 -42.371391 -389.00214 0 1690200 -389.00307 -389.00307 -4.7006352 -1.1118275 -6.104988 -6.88509 -389.00307 0 1690300 -389.00309 -389.00309 -0.13459501 -0.43539035 0.16555493 -0.13394961 -389.00309 0 1690400 -389.00309 -389.00309 -0.00041097248 -0.018012859 -0.039325771 0.056105713 -389.00309 0 1690500 -389.00309 -389.00309 0.0059942485 0.0049964428 0.0071209476 0.005865355 -389.00309 0 1690600 -389.00309 -389.00309 -1.1028397e-06 -8.8661809e-06 1.0402776e-05 -4.8451145e-06 -389.00309 0 1690700 -389.00309 -389.00309 6.8238484e-09 8.7932441e-07 5.7167584e-07 -1.4305287e-06 -389.00309 0 1690746 -389.00309 -389.00309 2.8893817e-08 2.8203994e-08 3.1935241e-08 2.6542217e-08 -389.00309 0 Loop time of 1.21372 on 1 procs for 705 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.9910639 -389.003092872 -389.003092872 Force two-norm initial, final = 0.996468 6.8523e-11 Force max component initial, final = 0.833134 3.86442e-11 Final line search alpha, max atom move = 1 3.86442e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0253 | 1.0253 | 1.0253 | 0.0 | 84.48 Neigh | 0.042187 | 0.042187 | 0.042187 | 0.0 | 3.48 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 1.79 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.1236 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 96 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 : 1690746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690746 -389.02805 -389.02805 -456.79371 -373.34922 -215.19756 -781.83435 -389.02805 0 1690800 -389.04183 -389.04183 -60.905358 -15.93129 -99.571455 -67.213328 -389.04183 0 1690900 -389.04373 -389.04373 4.590748 -2.5675591 11.418171 4.9216322 -389.04373 0 1691000 -389.04375 -389.04375 0.82108944 2.3945941 -0.737376 0.80605023 -389.04375 0 1691100 -389.04375 -389.04375 -0.75613838 -1.3639043 -2.3060357 1.4015249 -389.04375 0 1691200 -389.04375 -389.04375 -0.67864983 -0.58364961 -0.69761879 -0.7546811 -389.04375 0 1691300 -389.04375 -389.04375 -0.002975969 0.0071871358 -0.0025882163 -0.013526827 -389.04375 0 1691400 -389.04375 -389.04375 -0.00033524543 -0.00019653823 -0.00024218004 -0.00056701803 -389.04375 0 1691500 -389.04375 -389.04375 -1.0754498e-07 -6.1095832e-06 5.265541e-06 5.2140721e-07 -389.04375 0 1691515 -389.04375 -389.04375 -6.3896749e-07 -8.1032241e-07 -8.0830083e-07 -2.9827922e-07 -389.04375 0 Loop time of 1.34046 on 1 procs for 769 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 = -389.028046412 -389.043749496 -389.043749496 Force two-norm initial, final = 1.10694 1.53879e-09 Force max component initial, final = 0.946177 9.7942e-10 Final line search alpha, max atom move = 1 9.7942e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 83.95 Neigh | 0.088793 | 0.088793 | 0.088793 | 0.0 | 6.62 Comm | 0.04162 | 0.04162 | 0.04162 | 0.0 | 3.10 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.08381 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19471 ave 19471 max 19471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19471 Ave neighs/atom = 167.853 Neighbor list builds = 124 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 : 1691515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691515 -389.09843 -389.09843 -461.66739 -335.76161 -225.70671 -823.53384 -389.09843 0 1691600 -389.11408 -389.11408 2.4881781 5.6725085 -15.531602 17.323627 -389.11408 0 1691700 -389.11449 -389.11449 5.6130067 5.7190569 5.6574844 5.4624789 -389.11449 0 1691800 -389.11451 -389.11451 -0.80137523 -1.0145978 -1.0829787 -0.30654917 -389.11451 0 1691900 -389.11451 -389.11451 0.9422871 0.99267047 -0.036655375 1.8708462 -389.11451 0 1692000 -389.11451 -389.11451 0.18872949 -0.25329996 0.29204381 0.52744463 -389.11451 0 1692100 -389.11451 -389.11451 0.033263079 -0.014286204 0.042173317 0.071902123 -389.11451 0 1692200 -389.11451 -389.11451 0.00068923289 -0.00079219271 -3.9030851e-05 0.0028989222 -389.11451 0 1692300 -389.11451 -389.11451 1.5736113e-06 3.3212227e-06 -8.8019411e-08 1.4876306e-06 -389.11451 0 1692400 -389.11451 -389.11451 4.8247703e-10 -4.604221e-09 2.3979872e-09 3.6536649e-09 -389.11451 0 1692470 -389.11451 -389.11451 -5.9199692e-09 -3.3072669e-09 -7.7076649e-09 -6.7449759e-09 -389.11451 0 Loop time of 1.5683 on 1 procs for 955 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 = -389.098434455 -389.114513553 -389.114513553 Force two-norm initial, final = 1.13953 1.35478e-11 Force max component initial, final = 0.99542 9.30552e-12 Final line search alpha, max atom move = 1 9.30552e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 83.96 Neigh | 0.08074 | 0.08074 | 0.08074 | 0.0 | 5.15 Comm | 0.0589 | 0.0589 | 0.0589 | 0.0 | 3.76 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.07 Other | | 0.1108 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 123 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 : 1692470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692470 -389.19452 -389.19452 -428.89396 -271.1436 -216.30711 -799.23118 -389.19452 0 1692500 -389.20536 -389.20536 243.83965 186.37572 368.28892 176.85432 -389.20536 0 1692600 -389.2077 -389.2077 -31.204737 -66.713961 -9.594028 -17.30622 -389.2077 0 1692700 -389.20774 -389.20774 3.0467246 2.040523 5.479006 1.6206447 -389.20774 0 1692800 -389.20775 -389.20775 1.5127737 2.3016835 0.78457978 1.4520577 -389.20775 0 1692900 -389.20776 -389.20776 -0.24952889 -0.43188938 -0.22524706 -0.091450244 -389.20776 0 1693000 -389.20776 -389.20776 0.010566881 -0.062791087 0.070347913 0.024143818 -389.20776 0 1693097 -389.20776 -389.20776 -0.00046223517 -0.00066033034 0.00028185518 -0.0010082304 -389.20776 0 Loop time of 0.95266 on 1 procs for 627 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 = -389.194523885 -389.20775568 -389.20775568 Force two-norm initial, final = 1.08336 7.62182e-06 Force max component initial, final = 0.96492 1.66677e-06 Final line search alpha, max atom move = 1 1.66677e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78949 | 0.78949 | 0.78949 | 0.0 | 82.87 Neigh | 0.045057 | 0.045057 | 0.045057 | 0.0 | 4.73 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 2.15 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.09684 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1693097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693097 -389.30143 -389.30143 -372.21076 -202.94246 -190.6595 -723.03034 -389.30143 0 1693100 -389.30212 -389.30212 475.32093 335.94693 328.09576 761.92009 -389.30212 0 1693200 -389.31072 -389.31072 0.53569646 2.4880675 -1.0739196 0.19294151 -389.31072 0 1693300 -389.31077 -389.31077 1.0068579 -0.15224606 2.363557 0.80926273 -389.31077 0 1693400 -389.31077 -389.31077 1.5529877 0.41967563 2.2765577 1.9627298 -389.31077 0 1693500 -389.31078 -389.31078 -0.012646454 0.065356873 -0.027177672 -0.076118564 -389.31078 0 1693600 -389.31078 -389.31078 0.10415392 0.38266777 -0.0065421198 -0.063663898 -389.31078 0 1693700 -389.31078 -389.31078 0.043886961 -0.024172347 0.055165874 0.10066736 -389.31078 0 1693800 -389.31078 -389.31078 0.0030106768 0.40281469 0.038195989 -0.43197865 -389.31078 0 1693900 -389.31078 -389.31078 -0.0040481052 -0.0010391619 -0.0039165924 -0.0071885613 -389.31078 0 1694000 -389.31078 -389.31078 -0.00017822413 -0.00020717234 -0.00025380027 -7.3699784e-05 -389.31078 0 1694050 -389.31078 -389.31078 1.1311581e-05 -6.7626405e-06 0.00011374954 -7.3052153e-05 -389.31078 0 Loop time of 1.36573 on 1 procs for 953 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 = -389.301428207 -389.310777979 -389.310777979 Force two-norm initial, final = 0.963801 1.69862e-07 Force max component initial, final = 0.872085 1.37103e-07 Final line search alpha, max atom move = 1 1.37103e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 86.30 Neigh | 0.038716 | 0.038716 | 0.038716 | 0.0 | 2.83 Comm | 0.048581 | 0.048581 | 0.048581 | 0.0 | 3.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.07 Other | | 0.09854 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 76 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 : 1694050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694050 -389.40498 -389.40498 -308.21688 -150.23779 -155.92084 -618.492 -389.40498 0 1694100 -389.41035 -389.41035 -5.5067204 -40.455416 25.031719 -1.0964639 -389.41035 0 1694200 -389.41091 -389.41091 0.47928464 4.712855 -6.1365208 2.8615197 -389.41091 0 1694300 -389.41092 -389.41092 -1.4833606 -0.79779196 -1.4630081 -2.1892818 -389.41092 0 1694400 -389.41092 -389.41092 -0.091242795 -0.25868123 -0.51413647 0.49908931 -389.41092 0 1694500 -389.41093 -389.41093 -0.28865584 -0.42492413 -0.26072492 -0.18031848 -389.41093 0 1694600 -389.41093 -389.41093 -0.0022982751 0.0018884515 -0.016759215 0.0079759381 -389.41093 0 1694616 -389.41093 -389.41093 -0.00014977669 -0.00083945197 0.0030555901 -0.0026654682 -389.41093 0 Loop time of 0.751373 on 1 procs for 566 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404978271 -389.410925763 -389.410925763 Force two-norm initial, final = 0.814534 5.18588e-06 Force max component initial, final = 0.745455 3.68088e-06 Final line search alpha, max atom move = 1 3.68088e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5965 | 0.5965 | 0.5965 | 0.0 | 79.39 Neigh | 0.050549 | 0.050549 | 0.050549 | 0.0 | 6.73 Comm | 0.04303 | 0.04303 | 0.04303 | 0.0 | 5.73 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.06061 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 82 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 : 1694616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694616 -389.49487 -389.49487 -247.96546 -121.90512 -117.99717 -503.9941 -389.49487 0 1694700 -389.49828 -389.49828 0.43656084 -1.7645587 6.6753536 -3.6011123 -389.49828 0 1694800 -389.49832 -389.49832 -0.091956624 -0.05517962 -0.020350276 -0.20033998 -389.49832 0 1694900 -389.49832 -389.49832 -0.032750912 -0.019097887 -0.020600027 -0.058554823 -389.49832 0 1695000 -389.49832 -389.49832 0.0006784052 -0.0021018152 0.0023012443 0.0018357865 -389.49832 0 1695100 -389.49832 -389.49832 2.6765115e-05 3.9655438e-05 2.4611423e-05 1.6028484e-05 -389.49832 0 1695115 -389.49832 -389.49832 -3.6427819e-05 -2.8689224e-05 -2.305014e-05 -5.7544092e-05 -389.49832 0 Loop time of 0.610787 on 1 procs for 499 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.494865398 -389.498321519 -389.498321519 Force two-norm initial, final = 0.659581 8.25839e-08 Force max component initial, final = 0.607131 6.93334e-08 Final line search alpha, max atom move = 1 6.93334e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46826 | 0.46826 | 0.46826 | 0.0 | 76.67 Neigh | 0.05663 | 0.05663 | 0.05663 | 0.0 | 9.27 Comm | 0.028754 | 0.028754 | 0.028754 | 0.0 | 4.71 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.08 Other | | 0.05654 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19527 ave 19527 max 19527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19527 Ave neighs/atom = 168.336 Neighbor list builds = 78 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 : 1695115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695115 -389.56476 -389.56476 -191.3216 -110.85381 -79.998522 -383.11245 -389.56476 0 1695200 -389.5665 -389.5665 -0.73771601 -6.5475491 -0.68642704 5.0208281 -389.5665 0 1695300 -389.56653 -389.56653 -0.066727862 0.30905276 -0.20142849 -0.30780786 -389.56653 0 1695400 -389.56653 -389.56653 0.041556525 0.053304145 0.040125526 0.031239905 -389.56653 0 1695500 -389.56653 -389.56653 0.0012515228 -0.0020886698 0.0018082377 0.0040350006 -389.56653 0 1695582 -389.56653 -389.56653 -0.0030436041 -0.0034326224 -0.0026689703 -0.0030292196 -389.56653 0 Loop time of 0.81956 on 1 procs for 467 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.564760818 -389.566526882 -389.566526882 Force two-norm initial, final = 0.502954 6.40676e-06 Force max component initial, final = 0.461335 4.13201e-06 Final line search alpha, max atom move = 1 4.13201e-06 Iterations, force evaluations = 467 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6892 | 0.6892 | 0.6892 | 0.0 | 84.09 Neigh | 0.037757 | 0.037757 | 0.037757 | 0.0 | 4.61 Comm | 0.025272 | 0.025272 | 0.025272 | 0.0 | 3.08 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.06679 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 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 : 1695582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695582 -389.61138 -389.61138 -129.77415 -91.874858 -43.052686 -254.39491 -389.61138 0 1695600 -389.61196 -389.61196 1.5943592 0.82303208 -6.7996826 10.759728 -389.61196 0 1695700 -389.61208 -389.61208 -2.0050727 -2.21489 -1.8730589 -1.9272693 -389.61208 0 1695800 -389.61208 -389.61208 -0.082685032 0.21726893 -0.24461307 -0.22071096 -389.61208 0 1695900 -389.61208 -389.61208 -0.15399192 -0.21261771 -0.14992363 -0.099434414 -389.61208 0 1696000 -389.61208 -389.61208 -0.013164071 -0.11221082 0.025961995 0.046756617 -389.61208 0 1696100 -389.61208 -389.61208 0.0003117239 0.0091715748 -0.0022201391 -0.0060162639 -389.61208 0 1696200 -389.61208 -389.61208 9.2830444e-05 0.00012364645 1.0091987e-05 0.00014475289 -389.61208 0 1696300 -389.61208 -389.61208 3.8789867e-08 1.0296442e-07 1.1357909e-08 2.0472743e-09 -389.61208 0 1696394 -389.61208 -389.61208 -1.3648475e-09 -1.2243673e-09 -1.4563204e-09 -1.4138549e-09 -389.61208 0 Loop time of 1.31022 on 1 procs for 812 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611377324 -389.612081399 -389.612081399 Force two-norm initial, final = 0.337554 1.28201e-11 Force max component initial, final = 0.306253 3.14265e-12 Final line search alpha, max atom move = 1 3.14265e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1662 | 1.1662 | 1.1662 | 0.0 | 89.01 Neigh | 0.03695 | 0.03695 | 0.03695 | 0.0 | 2.82 Comm | 0.025311 | 0.025311 | 0.025311 | 0.0 | 1.93 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.08071 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 Neighbor list builds = 78 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 : 1696394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696394 -389.63401 -389.63401 -65.252671 -60.234788 -9.190663 -126.33256 -389.63401 0 1696400 -389.6341 -389.6341 -7.7247533 -5.002914 -7.4342331 -10.737113 -389.6341 0 1696500 -389.63416 -389.63416 -0.37867246 -1.0388132 -0.67271018 0.57550598 -389.63416 0 1696600 -389.63416 -389.63416 -0.047309376 -0.79549359 0.28776802 0.36579744 -389.63416 0 1696700 -389.63416 -389.63416 0.020846716 0.013899942 -0.010718197 0.059358403 -389.63416 0 1696800 -389.63416 -389.63416 -0.1197552 -0.14831698 -0.070231721 -0.14071692 -389.63416 0 1696896 -389.63416 -389.63416 5.5720546e-06 0.00011582331 -0.00017388125 7.4774102e-05 -389.63416 0 Loop time of 0.611559 on 1 procs for 502 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634005681 -389.634164475 -389.634164475 Force two-norm initial, final = 0.172153 2.73438e-07 Force max component initial, final = 0.152059 2.0926e-07 Final line search alpha, max atom move = 1 2.0926e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5146 | 0.5146 | 0.5146 | 0.0 | 84.15 Neigh | 0.034497 | 0.034497 | 0.034497 | 0.0 | 5.64 Comm | 0.015132 | 0.015132 | 0.015132 | 0.0 | 2.47 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.08 Other | | 0.04672 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1696896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696896 -389.63434 -389.63434 -3.3248595 -23.450593 19.618272 -6.1422581 -389.63434 0 1696900 -389.63434 -389.63434 0.79996695 0.96920741 0.64648529 0.78420814 -389.63434 0 1697000 -389.63434 -389.63434 0.040431476 -0.17651754 0.35767775 -0.05986578 -389.63434 0 1697100 -389.63434 -389.63434 -0.025189702 -0.027479584 -0.034736932 -0.013352589 -389.63434 0 1697124 -389.63434 -389.63434 0.013152511 0.026085856 0.015804417 -0.0024327384 -389.63434 0 Loop time of 0.420118 on 1 procs for 228 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.634341709 -389.634342809 -389.634342809 Force two-norm initial, final = 0.0375409 3.7727e-05 Force max component initial, final = 0.0282237 3.13963e-05 Final line search alpha, max atom move = 1 3.13963e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32385 | 0.32385 | 0.32385 | 0.0 | 77.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042923 | 0.042923 | 0.042923 | 0.0 | 10.22 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.06 Other | | 0.05301 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1697124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697124 -389.616 -389.616 52.446719 13.514651 42.044014 101.78149 -389.616 0 1697200 -389.6161 -389.6161 1.2678048 1.2693912 1.2744754 1.2595478 -389.6161 0 1697300 -389.6161 -389.6161 0.11788028 0.028693746 0.28527494 0.039672173 -389.6161 0 1697400 -389.6161 -389.6161 0.0099615948 0.008956265 0.0075055188 0.013423001 -389.6161 0 1697486 -389.6161 -389.6161 -3.8418709e-07 -7.4064093e-06 8.1719353e-06 -1.9180872e-06 -389.6161 0 Loop time of 0.372312 on 1 procs for 362 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 = -389.61599531 -389.616100061 -389.616100061 Force two-norm initial, final = 0.136377 1.78551e-07 Force max component initial, final = 0.122497 3.50967e-08 Final line search alpha, max atom move = 0.5 1.75483e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31319 | 0.31319 | 0.31319 | 0.0 | 84.12 Neigh | 0.016282 | 0.016282 | 0.016282 | 0.0 | 4.37 Comm | 0.010986 | 0.010986 | 0.010986 | 0.0 | 2.95 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.09 Other | | 0.03146 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19582 ave 19582 max 19582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19582 Ave neighs/atom = 168.81 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 : 1697486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697486 -389.58388 -389.58388 99.482712 47.048561 57.131872 194.2677 -389.58388 0 1697500 -389.58413 -389.58413 2.7754184 -3.7365813 -1.0122484 13.075085 -389.58413 0 1697600 -389.58424 -389.58424 -0.30924113 -0.80555467 0.41400219 -0.53617092 -389.58424 0 1697700 -389.58424 -389.58424 0.23429215 0.14414374 0.24169437 0.31703833 -389.58424 0 1697800 -389.58424 -389.58424 0.21765069 0.36507866 0.19033889 0.097534529 -389.58424 0 1697900 -389.58424 -389.58424 -0.38060321 -0.11750711 -0.56193109 -0.46237144 -389.58424 0 1698000 -389.58424 -389.58424 0.0023220802 -0.00076961487 0.00323045 0.0045054054 -389.58424 0 1698100 -389.58424 -389.58424 7.3852426e-07 5.7597364e-06 -7.2494804e-07 -2.8192155e-06 -389.58424 0 1698200 -389.58424 -389.58424 -8.5384598e-08 -1.1108678e-07 -1.2699872e-07 -1.8068289e-08 -389.58424 0 1698300 -389.58424 -389.58424 1.0381395e-08 9.5274732e-09 1.1749459e-08 9.8672514e-09 -389.58424 0 1698333 -389.58424 -389.58424 -4.6624243e-11 4.2755641e-09 -1.1006414e-09 -3.3147955e-09 -389.58424 0 Loop time of 1.30263 on 1 procs for 847 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 = -389.583876053 -389.584236176 -389.584236176 Force two-norm initial, final = 0.254958 7.35335e-12 Force max component initial, final = 0.233824 5.14694e-12 Final line search alpha, max atom move = 1 5.14694e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0161 | 1.0161 | 1.0161 | 0.0 | 78.01 Neigh | 0.094875 | 0.094875 | 0.094875 | 0.0 | 7.28 Comm | 0.047822 | 0.047822 | 0.047822 | 0.0 | 3.67 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.1428 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 1698333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698333 -389.59752 -389.59752 -34.403649 -13.90042 -21.322197 -67.98833 -389.59752 0 1698400 -389.59757 -389.59757 -1.9036013 -0.72550245 -1.6322564 -3.353045 -389.59757 0 1698500 -389.59757 -389.59757 -0.39242258 -0.34037429 -0.67502106 -0.16187239 -389.59757 0 1698600 -389.59757 -389.59757 -0.04671581 -0.12299371 -0.12715736 0.11000364 -389.59757 0 1698700 -389.59757 -389.59757 -0.0009787612 -0.00089014947 -0.001777273 -0.00026886107 -389.59757 0 1698800 -389.59757 -389.59757 7.5805343e-05 7.1144407e-05 0.00010890159 4.7370029e-05 -389.59757 0 1698900 -389.59757 -389.59757 -1.6382362e-06 3.0859882e-07 -2.2381225e-06 -2.9851849e-06 -389.59757 0 1699000 -389.59757 -389.59757 4.011448e-10 -8.2038164e-08 7.6186792e-08 7.0548063e-09 -389.59757 0 1699096 -389.59757 -389.59757 -5.3674563e-09 -1.1138031e-08 -7.4694492e-09 2.5051113e-09 -389.59757 0 Loop time of 0.926213 on 1 procs for 763 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.59751644 -389.597572654 -389.597572654 Force two-norm initial, final = 0.0899587 2.32665e-11 Force max component initial, final = 0.0818428 1.34069e-11 Final line search alpha, max atom move = 1 1.34069e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79559 | 0.79559 | 0.79559 | 0.0 | 85.90 Neigh | 0.013994 | 0.013994 | 0.013994 | 0.0 | 1.51 Comm | 0.047975 | 0.047975 | 0.047975 | 0.0 | 5.18 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.09 Other | | 0.06771 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1699096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699096 -389.55777 -389.55777 134.55154 71.896467 67.056622 264.70152 -389.55777 0 1699100 -389.55787 -389.55787 -38.735865 -132.41958 -115.71631 131.92829 -389.55787 0 1699200 -389.5584 -389.5584 -0.18412663 -0.17066182 -0.084463637 -0.29725444 -389.5584 0 1699300 -389.5584 -389.5584 -0.10626932 0.069025127 -0.26041673 -0.12741637 -389.5584 0 1699400 -389.5584 -389.5584 -0.19026947 -0.12561945 -0.31165718 -0.13353178 -389.5584 0 1699500 -389.5584 -389.5584 -0.0012554272 -0.072888018 -0.10727684 0.17639858 -389.5584 0 1699600 -389.5584 -389.5584 -0.00060912942 0.00042465413 -0.00040816072 -0.0018438817 -389.5584 0 1699700 -389.5584 -389.5584 -5.0937325e-06 5.3207564e-06 -1.0234082e-05 -1.0367871e-05 -389.5584 0 1699750 -389.5584 -389.5584 -1.0796977e-05 -1.5868615e-06 -1.2720461e-05 -1.8083608e-05 -389.5584 0 Loop time of 0.77748 on 1 procs for 654 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557766668 -389.558397322 -389.558397322 Force two-norm initial, final = 0.345338 2.67631e-08 Force max component initial, final = 0.318627 2.17656e-08 Final line search alpha, max atom move = 1 2.17656e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65238 | 0.65238 | 0.65238 | 0.0 | 83.91 Neigh | 0.023716 | 0.023716 | 0.023716 | 0.0 | 3.05 Comm | 0.043544 | 0.043544 | 0.043544 | 0.0 | 5.60 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.08 Other | | 0.05706 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1699750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699750 -389.51523 -389.51523 158.08756 89.094149 67.226934 317.94158 -389.51523 0 1699800 -389.51607 -389.51607 2.9831819 5.8539791 -4.1592717 7.2548382 -389.51607 0 1699900 -389.51612 -389.51612 3.289318 -0.10975683 2.1049829 7.872728 -389.51612 0 1700000 -389.51613 -389.51613 0.166779 0.15713304 0.099835362 0.24336861 -389.51613 0 1700100 -389.51613 -389.51613 0.077706269 0.061754072 0.06148133 0.1098834 -389.51613 0 1700200 -389.51613 -389.51613 0.0011373137 0.0097562445 -0.016081922 0.0097376185 -389.51613 0 1700267 -389.51613 -389.51613 8.4309468e-05 8.0130806e-05 -0.00040822474 0.00058102234 -389.51613 0 Loop time of 1.11092 on 1 procs for 517 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.515232107 -389.516125083 -389.516125083 Force two-norm initial, final = 0.41145 8.82452e-07 Force max component initial, final = 0.382784 6.99436e-07 Final line search alpha, max atom move = 1 6.99436e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90842 | 0.90842 | 0.90842 | 0.0 | 81.77 Neigh | 0.08925 | 0.08925 | 0.08925 | 0.0 | 8.03 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 2.53 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.05 Other | | 0.08445 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1700267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700267 -389.47446 -389.47446 165.89201 92.351967 59.814175 345.50989 -389.47446 0 1700300 -389.47533 -389.47533 -12.503922 -24.478572 16.394359 -29.427553 -389.47533 0 1700400 -389.47547 -389.47547 -5.4342512 -7.936028 -5.5812666 -2.7854589 -389.47547 0 1700500 -389.47548 -389.47548 -2.4416805 -1.2772371 -4.1348761 -1.9129284 -389.47548 0 1700600 -389.47548 -389.47548 -1.1595615 -1.7743319 -1.2537962 -0.45055635 -389.47548 0 1700700 -389.47548 -389.47548 0.26624793 0.53314223 0.42147062 -0.15586904 -389.47548 0 1700800 -389.47548 -389.47548 -0.17657648 -0.45048645 -0.17056086 0.091317884 -389.47548 0 1700900 -389.47548 -389.47548 -0.052197137 0.16420594 -0.29905148 -0.021745874 -389.47548 0 1701000 -389.47548 -389.47548 -0.0012774147 -0.00035072662 -0.00039126786 -0.0030902495 -389.47548 0 1701100 -389.47548 -389.47548 -7.9897391e-06 3.7361675e-05 0.00015080937 -0.00021214026 -389.47548 0 1701200 -389.47548 -389.47548 -8.949516e-08 -8.7998119e-08 5.8236098e-07 -7.6284834e-07 -389.47548 0 1701300 -389.47548 -389.47548 -2.0969602e-08 -3.410844e-08 5.9673672e-08 -8.8474039e-08 -389.47548 0 1701311 -389.47548 -389.47548 1.0817698e-07 8.3556985e-08 1.1130845e-07 1.296655e-07 -389.47548 0 Loop time of 1.76795 on 1 procs for 1044 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.474455731 -389.475482524 -389.475482524 Force two-norm initial, final = 0.442071 2.30277e-10 Force max component initial, final = 0.41607 1.56124e-10 Final line search alpha, max atom move = 1 1.56124e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5428 | 1.5428 | 1.5428 | 0.0 | 87.26 Neigh | 0.049504 | 0.049504 | 0.049504 | 0.0 | 2.80 Comm | 0.049324 | 0.049324 | 0.049324 | 0.0 | 2.79 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.07 Other | | 0.1249 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1701311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701311 -389.43905 -389.43905 159.90425 82.657991 49.042153 348.0126 -389.43905 0 1701400 -389.44003 -389.44003 2.4361658 2.4336786 2.4631622 2.4116567 -389.44003 0 1701500 -389.44004 -389.44004 -0.53869121 -0.47514536 -0.44413136 -0.69679692 -389.44004 0 1701600 -389.44004 -389.44004 -0.0092246771 -0.0064697279 -0.0039744848 -0.017229819 -389.44004 0 1701700 -389.44004 -389.44004 2.4757551e-06 -2.4659247e-05 4.2655025e-05 -1.0568512e-05 -389.44004 0 1701800 -389.44004 -389.44004 1.6995639e-07 1.5518796e-07 1.8953211e-07 1.651491e-07 -389.44004 0 1701900 -389.44004 -389.44004 -1.7703534e-08 -1.9293532e-08 -1.9401265e-08 -1.4415806e-08 -389.44004 0 1701940 -389.44004 -389.44004 -1.1937975e-08 -1.0549329e-08 -1.2706256e-08 -1.2558341e-08 -389.44004 0 Loop time of 1.24004 on 1 procs for 629 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439048442 -389.440044409 -389.440044409 Force two-norm initial, final = 0.439407 2.51548e-11 Force max component initial, final = 0.419189 1.53116e-11 Final line search alpha, max atom move = 1 1.53116e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.006 | 1.006 | 1.006 | 0.0 | 81.13 Neigh | 0.079085 | 0.079085 | 0.079085 | 0.0 | 6.38 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 3.01 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.06 Other | | 0.1168 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1701940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701940 -389.41135 -389.41135 145.7266 65.286441 40.176798 331.71655 -389.41135 0 1702000 -389.4121 -389.4121 3.5562481 -0.66183418 5.5938753 5.736703 -389.4121 0 1702100 -389.41218 -389.41218 -2.5218712 -5.6651964 -1.2612027 -0.63921456 -389.41218 0 1702200 -389.41219 -389.41219 -0.074726274 -0.60803101 0.43436487 -0.050512682 -389.41219 0 1702300 -389.41219 -389.41219 -0.27917832 -1.7518029 0.51831878 0.39594919 -389.41219 0 1702400 -389.41219 -389.41219 0.0015574887 0.0035951169 -0.00073248337 0.0018098324 -389.41219 0 1702500 -389.41219 -389.41219 2.2882431e-05 2.6720118e-05 2.0098204e-05 2.182897e-05 -389.41219 0 1702600 -389.41219 -389.41219 1.4683866e-05 7.5905722e-06 1.6061504e-05 2.0399524e-05 -389.41219 0 1702700 -389.41219 -389.41219 -4.890008e-09 2.4657527e-07 1.1672891e-07 -3.779742e-07 -389.41219 0 1702785 -389.41219 -389.41219 1.1936315e-09 1.8832747e-09 1.9410364e-09 -2.4341676e-10 -389.41219 0 Loop time of 1.71488 on 1 procs for 845 steps with 116 atoms 52.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411346421 -389.412185895 -389.412185895 Force two-norm initial, final = 0.413532 4.3745e-12 Force max component initial, final = 0.39966 2.33957e-12 Final line search alpha, max atom move = 1 2.33957e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 83.87 Neigh | 0.11291 | 0.11291 | 0.11291 | 0.0 | 6.58 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 1.59 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.05 Other | | 0.1353 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 94 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 : 1702785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702785 -389.39257 -389.39257 125.27571 42.122921 34.005836 299.69837 -389.39257 0 1702800 -389.39298 -389.39298 -17.73043 -51.948101 55.871243 -57.114431 -389.39298 0 1702900 -389.39317 -389.39317 -2.2018586 -0.75719453 -7.5261889 1.6778075 -389.39317 0 1703000 -389.39317 -389.39317 -3.4817876 -3.4687503 -2.3936551 -4.5829574 -389.39317 0 1703100 -389.39318 -389.39318 -1.661552 -2.1065305 -0.6073672 -2.2707584 -389.39318 0 1703200 -389.39318 -389.39318 0.089023534 0.25376336 -0.061755288 0.075062533 -389.39318 0 1703300 -389.39318 -389.39318 0.19221846 0.22662287 0.1271918 0.22284071 -389.39318 0 1703400 -389.39318 -389.39318 -0.062124364 -0.17803189 0.00099818945 -0.0093393901 -389.39318 0 1703415 -389.39318 -389.39318 -0.010756587 -0.050118648 0.0063232245 0.011525662 -389.39318 0 Loop time of 1.05529 on 1 procs for 630 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 = -389.39256539 -389.393179048 -389.393179048 Force two-norm initial, final = 0.369175 7.77629e-05 Force max component initial, final = 0.36117 6.04118e-05 Final line search alpha, max atom move = 1 6.04118e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88999 | 0.88999 | 0.88999 | 0.0 | 84.34 Neigh | 0.035256 | 0.035256 | 0.035256 | 0.0 | 3.34 Comm | 0.053359 | 0.053359 | 0.053359 | 0.0 | 5.06 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.08 Other | | 0.07571 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 72 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 : 1703415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703415 -389.38294 -389.38294 99.993677 14.841559 29.933128 255.20634 -389.38294 0 1703500 -389.38332 -389.38332 9.9851451 3.9465628 12.451485 13.557387 -389.38332 0 1703600 -389.38332 -389.38332 0.28870436 0.15702797 0.40512856 0.30395656 -389.38332 0 1703700 -389.38332 -389.38332 -0.016678928 -0.018523145 -0.017270532 -0.014243107 -389.38332 0 1703800 -389.38332 -389.38332 0.00039159001 0.00050054816 0.00025766099 0.00041656089 -389.38332 0 1703900 -389.38332 -389.38332 1.4132228e-07 2.4284965e-07 8.4970755e-08 9.6146426e-08 -389.38332 0 1704000 -389.38332 -389.38332 3.1236959e-09 -7.7233913e-09 -1.7551613e-09 1.884964e-08 -389.38332 0 1704058 -389.38332 -389.38332 -8.1087264e-10 2.7972854e-11 -1.0336703e-09 -1.4269204e-09 -389.38332 0 Loop time of 1.16745 on 1 procs for 643 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382935778 -389.383323511 -389.383323511 Force two-norm initial, final = 0.311606 3.22048e-12 Force max component initial, final = 0.307616 1.7197e-12 Final line search alpha, max atom move = 1 1.7197e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 87.23 Neigh | 0.048245 | 0.048245 | 0.048245 | 0.0 | 4.13 Comm | 0.019386 | 0.019386 | 0.019386 | 0.0 | 1.66 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.06 Other | | 0.08064 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19510 ave 19510 max 19510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19510 Ave neighs/atom = 168.19 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 : 1704058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704058 -389.3819 -389.3819 71.926158 -13.875358 27.017682 202.63615 -389.3819 0 1704100 -389.38209 -389.38209 -5.6613353 5.8126404 -28.36058 5.5639335 -389.38209 0 1704200 -389.38212 -389.38212 1.6583165 -0.45129842 2.0147932 3.4114547 -389.38212 0 1704300 -389.38212 -389.38212 2.390453 3.9452924 2.6309205 0.59514597 -389.38212 0 1704400 -389.38212 -389.38212 1.0070297 1.5094448 1.757406 -0.24576166 -389.38212 0 1704500 -389.38212 -389.38212 -0.24672835 -0.059602255 0.093098678 -0.77368147 -389.38212 0 1704600 -389.38212 -389.38212 -0.31289044 -0.36176298 -0.31935585 -0.2575525 -389.38212 0 1704700 -389.38212 -389.38212 -0.17808237 -0.17155434 -0.37013665 0.00744388 -389.38212 0 1704800 -389.38212 -389.38212 0.0012028489 -0.0069870748 -0.0001592157 0.010754837 -389.38212 0 1704846 -389.38212 -389.38212 0.0071897304 0.0071275101 -0.0056391401 0.020080821 -389.38212 0 Loop time of 0.994992 on 1 procs for 788 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381900435 -389.382124584 -389.382124584 Force two-norm initial, final = 0.248404 2.67877e-05 Force max component initial, final = 0.244291 2.42055e-05 Final line search alpha, max atom move = 1 2.42055e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83637 | 0.83637 | 0.83637 | 0.0 | 84.06 Neigh | 0.028563 | 0.028563 | 0.028563 | 0.0 | 2.87 Comm | 0.026159 | 0.026159 | 0.026159 | 0.0 | 2.63 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.1028 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1704846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704846 -389.38829 -389.38829 43.4539 -41.2034 24.262149 147.30295 -389.38829 0 1704900 -389.38842 -389.38842 -5.8746252 -14.45194 7.602417 -10.774352 -389.38842 0 1705000 -389.38843 -389.38843 -0.47719617 -0.34654718 0.50576116 -1.5908025 -389.38843 0 1705100 -389.38843 -389.38843 -0.17695733 -0.28669317 -0.20660913 -0.037569698 -389.38843 0 1705200 -389.38843 -389.38843 -0.15700711 -0.27445284 0.10247762 -0.2990461 -389.38843 0 1705300 -389.38843 -389.38843 -0.035898406 -0.037618712 -0.0413379 -0.028738608 -389.38843 0 1705339 -389.38843 -389.38843 0.0012043005 -0.00039742108 0.0017175124 0.0022928102 -389.38843 0 Loop time of 0.883904 on 1 procs for 493 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38828722 -389.388428725 -389.388428725 Force two-norm initial, final = 0.189361 3.56866e-06 Force max component initial, final = 0.177604 2.76413e-06 Final line search alpha, max atom move = 1 2.76413e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70364 | 0.70364 | 0.70364 | 0.0 | 79.61 Neigh | 0.022294 | 0.022294 | 0.022294 | 0.0 | 2.52 Comm | 0.02815 | 0.02815 | 0.02815 | 0.0 | 3.18 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.06 Other | | 0.1292 | | | 14.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1705339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705339 -389.40035 -389.40035 17.119113 -63.979656 21.331536 94.00546 -389.40035 0 1705400 -389.40047 -389.40047 -1.5343854 -1.3452246 -2.4494572 -0.80847446 -389.40047 0 1705500 -389.40048 -389.40048 -0.046241857 0.08769185 -0.13883061 -0.087586817 -389.40048 0 1705600 -389.40048 -389.40048 0.057722103 0.019055705 -0.020227005 0.17433761 -389.40048 0 1705700 -389.40048 -389.40048 -0.0013555755 -0.0019739696 0.0022399186 -0.0043326755 -389.40048 0 1705800 -389.40048 -389.40048 -7.16215e-05 -4.5257237e-05 -8.1273043e-05 -8.833422e-05 -389.40048 0 1705900 -389.40048 -389.40048 -3.0011272e-06 -2.647465e-06 -4.7808251e-06 -1.5750916e-06 -389.40048 0 1705905 -389.40048 -389.40048 1.7860374e-06 -2.5415402e-05 -7.8541258e-06 3.862764e-05 -389.40048 0 Loop time of 0.934801 on 1 procs for 566 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400354879 -389.400476407 -389.400476407 Force two-norm initial, final = 0.144602 5.67231e-08 Force max component initial, final = 0.113351 4.6572e-08 Final line search alpha, max atom move = 1 4.6572e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82236 | 0.82236 | 0.82236 | 0.0 | 87.97 Neigh | 0.008369 | 0.008369 | 0.008369 | 0.0 | 0.90 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 3.13 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.07409 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1705905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705905 -389.41574 -389.41574 -3.757496 -78.448274 19.733387 47.442399 -389.41574 0 1706000 -389.41586 -389.41586 1.3467923 1.4722349 1.161643 1.4064989 -389.41586 0 1706040 -389.41586 -389.41586 -0.0046938392 -0.0067471532 -0.0072210104 -0.00011335398 -389.41586 0 Loop time of 0.258751 on 1 procs for 135 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415739502 -389.415862197 -389.415862197 Force two-norm initial, final = 0.120288 4.57329e-05 Force max component initial, final = 0.0945943 1.18321e-05 Final line search alpha, max atom move = 1 1.18321e-05 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21249 | 0.21249 | 0.21249 | 0.0 | 82.12 Neigh | 0.0026329 | 0.0026329 | 0.0026329 | 0.0 | 1.02 Comm | 0.0038176 | 0.0038176 | 0.0038176 | 0.0 | 1.48 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.05 Other | | 0.03966 | | | 15.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1706040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706040 -389.43137 -389.43137 -16.528142 -82.532473 21.545468 11.40258 -389.43137 0 1706100 -389.43148 -389.43148 -0.47092755 -0.39479491 -0.35354499 -0.66444276 -389.43148 0 1706200 -389.43148 -389.43148 0.0027247386 -0.0042175111 0.051845962 -0.039454235 -389.43148 0 1706300 -389.43148 -389.43148 0.005575238 0.0033288312 0.0069744388 0.006422444 -389.43148 0 1706313 -389.43148 -389.43148 0.0063481511 0.0048968727 0.0050968404 0.0090507401 -389.43148 0 Loop time of 0.564138 on 1 procs for 273 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431373363 -389.431480978 -389.431480978 Force two-norm initial, final = 0.110514 1.40646e-05 Force max component initial, final = 0.0995182 1.09128e-05 Final line search alpha, max atom move = 1 1.09128e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48239 | 0.48239 | 0.48239 | 0.0 | 85.51 Neigh | 0.0025558 | 0.0025558 | 0.0025558 | 0.0 | 0.45 Comm | 0.021146 | 0.021146 | 0.021146 | 0.0 | 3.75 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.05 Other | | 0.05772 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1706313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706313 -389.44359 -389.44359 -18.333679 -74.132932 27.336579 -8.2046849 -389.44359 0 1706400 -389.44365 -389.44365 -0.059498851 -0.073656026 -0.069087633 -0.035752895 -389.44365 0 1706500 -389.44365 -389.44365 0.00022099778 0.0003826231 0.00028728987 -6.9196455e-06 -389.44365 0 1706600 -389.44365 -389.44365 1.932707e-05 5.6981023e-06 0.00033028863 -0.00027800552 -389.44365 0 1706687 -389.44365 -389.44365 6.9538321e-06 1.0554847e-05 3.5895091e-06 6.7171406e-06 -389.44365 0 Loop time of 0.580707 on 1 procs for 374 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443591271 -389.443654567 -389.443654567 Force two-norm initial, final = 0.0997885 1.60018e-08 Force max component initial, final = 0.0893875 1.27277e-08 Final line search alpha, max atom move = 1 1.27277e-08 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4988 | 0.4988 | 0.4988 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 4.32 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.08 Other | | 0.0563 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1706687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706687 -389.44848 -389.44848 -8.6868244 -54.765297 37.20294 -8.4981168 -389.44848 0 1706700 -389.44849 -389.44849 -1.0006911 -1.8537914 -0.16723004 -0.98105176 -389.44849 0 1706800 -389.44849 -389.44849 -0.00050665537 0.0022827972 -0.0027299799 -0.0010727833 -389.44849 0 1706900 -389.44849 -389.44849 -0.00050390036 -0.0014003595 0.00010489691 -0.0002162385 -389.44849 0 1707000 -389.44849 -389.44849 -6.3653975e-05 0.00012722445 -0.00012857551 -0.00018961087 -389.44849 0 1707100 -389.44849 -389.44849 -1.0908246e-08 4.1948183e-07 -3.1717251e-07 -1.3503406e-07 -389.44849 0 1707157 -389.44849 -389.44849 2.0731215e-08 -2.2526609e-08 1.3853542e-08 7.0866714e-08 -389.44849 0 Loop time of 0.930745 on 1 procs for 470 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448478162 -389.448491378 -389.448491378 Force two-norm initial, final = 0.0811872 9.20033e-11 Force max component initial, final = 0.0660325 8.54457e-11 Final line search alpha, max atom move = 1 8.54457e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83364 | 0.83364 | 0.83364 | 0.0 | 89.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014897 | 0.014897 | 0.014897 | 0.0 | 1.60 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.06 Other | | 0.08156 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1707157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707157 -389.4423 -389.4423 10.959061 -29.121453 51.34142 10.657217 -389.4423 0 1707200 -389.44232 -389.44232 -0.064771499 -0.0023533856 -0.16604301 -0.025918104 -389.44232 0 1707300 -389.44232 -389.44232 0.0016159949 -0.012848756 0.044805891 -0.02710915 -389.44232 0 1707379 -389.44232 -389.44232 3.4592233e-05 2.1297351e-05 -3.6711258e-05 0.0001191906 -389.44232 0 Loop time of 0.451067 on 1 procs for 222 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442301665 -389.442319528 -389.442319528 Force two-norm initial, final = 0.0735678 2.02239e-07 Force max component initial, final = 0.0619034 1.43712e-07 Final line search alpha, max atom move = 1 1.43712e-07 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41115 | 0.41115 | 0.41115 | 0.0 | 91.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064015 | 0.0064015 | 0.0064015 | 0.0 | 1.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.05 Other | | 0.03324 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1707379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707379 -389.42203 -389.42203 38.366009 -3.1500933 69.616733 48.631389 -389.42203 0 1707400 -389.42219 -389.42219 -0.91560016 -1.6640493 -0.34097114 -0.74178003 -389.42219 0 1707500 -389.4222 -389.4222 -0.47987061 -1.1360751 -0.3059985 0.0024617314 -389.4222 0 1707600 -389.4222 -389.4222 -0.29935917 0.044092907 -0.62836831 -0.31380211 -389.4222 0 1707700 -389.4222 -389.4222 -0.32495206 -0.11705342 -0.24824309 -0.60955965 -389.4222 0 1707800 -389.4222 -389.4222 -0.23979452 -0.0022510154 -0.17188376 -0.54524878 -389.4222 0 1707900 -389.4222 -389.4222 0.12695538 0.23766663 0.20389799 -0.060698483 -389.4222 0 1708000 -389.4222 -389.4222 -0.04845188 -0.09580719 -0.006020024 -0.043528426 -389.4222 0 1708100 -389.4222 -389.4222 -0.014406007 -0.033455774 -0.0070923508 -0.002669897 -389.4222 0 1708200 -389.4222 -389.4222 6.0460587e-05 3.940297e-05 4.4138773e-05 9.7840018e-05 -389.4222 0 1708213 -389.4222 -389.4222 -3.3323465e-05 -6.099005e-05 1.2769883e-05 -5.1750226e-05 -389.4222 0 Loop time of 1.42396 on 1 procs for 834 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422030017 -389.422196571 -389.422196571 Force two-norm initial, final = 0.111367 1.66894e-07 Force max component initial, final = 0.0839398 7.35474e-08 Final line search alpha, max atom move = 1 7.35474e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 87.16 Neigh | 0.0050304 | 0.0050304 | 0.0050304 | 0.0 | 0.35 Comm | 0.056304 | 0.056304 | 0.056304 | 0.0 | 3.95 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.013195 | 0.013195 | 0.013195 | 0.0 | 0.93 Other | | 0.1081 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 10 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 : 1708213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708213 -389.38588 -389.38588 70.517982 16.203895 91.360438 103.98961 -389.38588 0 1708300 -389.38645 -389.38645 2.4117623 2.4416632 1.3122059 3.4814179 -389.38645 0 1708400 -389.38645 -389.38645 0.13465886 0.67227409 -0.17793674 -0.090360778 -389.38645 0 1708500 -389.38645 -389.38645 0.020334546 -0.034132856 0.09297859 0.0021579049 -389.38645 0 1708600 -389.38645 -389.38645 -1.0967137e-05 0.0003787999 -0.00033481973 -7.688158e-05 -389.38645 0 1708700 -389.38645 -389.38645 4.8117922e-09 2.4752933e-08 -6.7041487e-09 -3.613408e-09 -389.38645 0 1708791 -389.38645 -389.38645 -9.3141915e-09 -1.0517663e-08 -1.0732154e-08 -6.6927571e-09 -389.38645 0 Loop time of 0.576955 on 1 procs for 578 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385878957 -389.386449216 -389.386449216 Force two-norm initial, final = 0.185427 3.66642e-11 Force max component initial, final = 0.125393 1.29413e-11 Final line search alpha, max atom move = 1 1.29413e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4982 | 0.4982 | 0.4982 | 0.0 | 86.35 Neigh | 0.012699 | 0.012699 | 0.012699 | 0.0 | 2.20 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.83 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.10 Other | | 0.04905 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 1708791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708791 -389.33381 -389.33381 106.54849 27.460661 115.4057 176.77911 -389.33381 0 1708800 -389.33494 -389.33494 -112.94242 -24.332287 -195.86569 -118.62929 -389.33494 0 1708900 -389.33517 -389.33517 -1.5424369 -1.5720269 -2.2103767 -0.84490717 -389.33517 0 1709000 -389.33517 -389.33517 -0.26526269 -0.046779667 0.19053444 -0.93954283 -389.33517 0 1709100 -389.33517 -389.33517 -0.065731767 0.043051639 -0.21461097 -0.025635973 -389.33517 0 1709200 -389.33517 -389.33517 -0.0027832277 -0.0019533709 -0.0024186791 -0.0039776332 -389.33517 0 1709300 -389.33517 -389.33517 -7.1054178e-06 -2.2500866e-05 -1.3838706e-05 1.5023318e-05 -389.33517 0 1709400 -389.33517 -389.33517 8.9503389e-06 7.5588115e-06 9.7404443e-06 9.5517609e-06 -389.33517 0 1709500 -389.33517 -389.33517 7.7713242e-10 6.0127764e-10 1.9164978e-09 -1.8637816e-10 -389.33517 0 1709505 -389.33517 -389.33517 -7.6445561e-10 2.2332208e-09 -1.2468556e-08 7.9419686e-09 -389.33517 0 Loop time of 1.25603 on 1 procs for 714 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 = -389.333811877 -389.335173436 -389.335173436 Force two-norm initial, final = 0.281785 1.96309e-11 Force max component initial, final = 0.213191 1.50376e-11 Final line search alpha, max atom move = 1 1.50376e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 88.95 Neigh | 0.0097938 | 0.0097938 | 0.0097938 | 0.0 | 0.78 Comm | 0.048653 | 0.048653 | 0.048653 | 0.0 | 3.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.07941 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1709505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709505 -389.2681 -389.2681 154.06672 52.611307 140.75784 268.83102 -389.2681 0 1709600 -389.27078 -389.27078 -3.8602914 5.7279631 -6.8529145 -10.455923 -389.27078 0 1709700 -389.27082 -389.27082 0.13032685 0.11271501 0.071035112 0.20723042 -389.27082 0 1709800 -389.27082 -389.27082 1.1842518 -0.10127641 1.2552688 2.3987631 -389.27082 0 1709900 -389.27082 -389.27082 -0.0048615845 0.0071648785 -0.054716636 0.032967004 -389.27082 0 1710000 -389.27082 -389.27082 0.043203554 0.057521681 0.032836016 0.039252967 -389.27082 0 1710100 -389.27082 -389.27082 -0.003221589 0.0019395955 -0.010361263 -0.0012430995 -389.27082 0 1710200 -389.27082 -389.27082 -0.00016083293 -0.0010801185 -0.00097988906 0.0015775088 -389.27082 0 1710300 -389.27082 -389.27082 1.3037048e-06 2.3166544e-06 3.0836013e-06 -1.4891412e-06 -389.27082 0 1710306 -389.27082 -389.27082 4.1929632e-05 6.0436159e-05 -1.4302922e-05 7.9655659e-05 -389.27082 0 Loop time of 1.61291 on 1 procs for 801 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268095904 -389.270815528 -389.270815528 Force two-norm initial, final = 0.402852 1.22228e-07 Force max component initial, final = 0.324271 9.60831e-08 Final line search alpha, max atom move = 1 9.60831e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4283 | 1.4283 | 1.4283 | 0.0 | 88.56 Neigh | 0.047924 | 0.047924 | 0.047924 | 0.0 | 2.97 Comm | 0.036071 | 0.036071 | 0.036071 | 0.0 | 2.24 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.05 Other | | 0.09956 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1710306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710306 -389.19394 -389.19394 212.41329 98.080162 165.09704 374.06266 -389.19394 0 1710400 -389.19867 -389.19867 -7.4449056 1.4008285 -11.556684 -12.178861 -389.19867 0 1710500 -389.19871 -389.19871 1.0910576 -0.51779841 1.7071571 2.083814 -389.19871 0 1710600 -389.19871 -389.19871 0.43625638 0.12260043 0.64743175 0.53873695 -389.19871 0 1710700 -389.19871 -389.19871 -0.75356775 -0.73245542 -0.93934449 -0.58890336 -389.19871 0 1710800 -389.19871 -389.19871 0.00341758 0.0097899374 -0.23548395 0.23594676 -389.19871 0 1710900 -389.19871 -389.19871 -0.00021103384 -0.033376545 0.0060276882 0.026715755 -389.19871 0 1711000 -389.19871 -389.19871 0.018979403 0.023619208 -0.009065882 0.042384884 -389.19871 0 1711018 -389.19871 -389.19871 0.028135899 0.031402361 0.025310277 0.02769506 -389.19871 0 Loop time of 1.43495 on 1 procs for 712 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193942767 -389.198714552 -389.198714552 Force two-norm initial, final = 0.543344 5.92706e-05 Force max component initial, final = 0.451348 3.79159e-05 Final line search alpha, max atom move = 1 3.79159e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 80.75 Neigh | 0.14241 | 0.14241 | 0.14241 | 0.0 | 9.92 Comm | 0.03648 | 0.03648 | 0.03648 | 0.0 | 2.54 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.05 Other | | 0.09643 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19464 ave 19464 max 19464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19464 Ave neighs/atom = 167.793 Neighbor list builds = 108 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 : 1711018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711018 -389.11957 -389.11957 275.19802 159.35697 184.75653 481.48056 -389.11957 0 1711100 -389.12684 -389.12684 -27.087955 -42.52576 -32.134414 -6.6036914 -389.12684 0 1711200 -389.12699 -389.12699 -7.0465791 -8.5849935 -5.2504269 -7.3043171 -389.12699 0 1711300 -389.127 -389.127 -1.8393844 -1.3127369 -1.6139153 -2.5915008 -389.127 0 1711400 -389.127 -389.127 1.9395888 1.3088858 2.0954917 2.414389 -389.127 0 1711500 -389.127 -389.127 0.1006259 0.2017903 0.084278251 0.015809158 -389.127 0 1711600 -389.127 -389.127 0.25973402 0.22756401 0.37762443 0.17401363 -389.127 0 1711700 -389.127 -389.127 0.29665823 -0.080834217 0.33087708 0.63993183 -389.127 0 1711800 -389.127 -389.127 -0.017310533 -0.069127444 -0.045309642 0.062505487 -389.127 0 1711900 -389.127 -389.127 -0.0072192404 -0.049169191 -0.022501865 0.050013336 -389.127 0 1712000 -389.127 -389.127 -0.00064119651 -0.0059490087 -0.0040833393 0.0081087585 -389.127 0 1712100 -389.127 -389.127 0.00057323048 0.00056641917 0.00055088809 0.00060238416 -389.127 0 1712200 -389.127 -389.127 1.8377496e-07 5.6967913e-07 4.3440333e-07 -4.5275757e-07 -389.127 0 1712258 -389.127 -389.127 -1.2236708e-08 -1.4020246e-08 -1.1645413e-08 -1.1044465e-08 -389.127 0 Loop time of 2.089 on 1 procs for 1240 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119570802 -389.127003704 -389.127003704 Force two-norm initial, final = 0.690092 3.03523e-11 Force max component initial, final = 0.581234 1.6939e-11 Final line search alpha, max atom move = 1 1.6939e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8207 | 1.8207 | 1.8207 | 0.0 | 87.16 Neigh | 0.047761 | 0.047761 | 0.047761 | 0.0 | 2.29 Comm | 0.052401 | 0.052401 | 0.052401 | 0.0 | 2.51 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.07 Other | | 0.1665 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 99 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 : 1712258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712258 -389.05519 -389.05519 333.56048 229.57416 195.11479 575.9925 -389.05519 0 1712300 -389.0645 -389.0645 -214.19397 -294.91475 -194.07506 -153.59211 -389.0645 0 1712400 -389.06536 -389.06536 14.035656 15.123807 11.342623 15.640536 -389.06536 0 1712500 -389.06536 -389.06536 -0.079899098 -0.18283271 -0.043485023 -0.013379558 -389.06536 0 1712600 -389.06536 -389.06536 0.00051831489 0.00064137415 0.00053946546 0.00037410507 -389.06536 0 1712700 -389.06536 -389.06536 -2.2199998e-05 -2.3820535e-05 -2.1505933e-05 -2.1273526e-05 -389.06536 0 1712800 -389.06536 -389.06536 -5.514762e-09 -9.8274089e-08 2.5626404e-08 5.6103399e-08 -389.06536 0 1712885 -389.06536 -389.06536 -9.2281028e-10 -5.5326277e-10 9.1777962e-10 -3.1329477e-09 -389.06536 0 Loop time of 1.11083 on 1 procs for 627 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055190297 -389.065361582 -389.065361582 Force two-norm initial, final = 0.823571 5.18297e-12 Force max component initial, final = 0.695778 3.78457e-12 Final line search alpha, max atom move = 1 3.78457e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90168 | 0.90168 | 0.90168 | 0.0 | 81.17 Neigh | 0.038515 | 0.038515 | 0.038515 | 0.0 | 3.47 Comm | 0.037227 | 0.037227 | 0.037227 | 0.0 | 3.35 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.1326 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 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 : 1712885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712885 -389.01035 -389.01035 376.0032 297.15628 192.01545 638.83787 -389.01035 0 1712900 -389.01931 -389.01931 -303.47178 -302.23807 -340.65742 -267.51986 -389.01931 0 1713000 -389.02201 -389.02201 -66.020986 5.8391973 -128.78756 -75.114594 -389.02201 0 1713100 -389.02221 -389.02221 0.59740184 0.73325461 0.6481619 0.41078902 -389.02221 0 1713200 -389.02221 -389.02221 0.26589996 0.22448515 0.24998762 0.32322711 -389.02221 0 1713300 -389.02221 -389.02221 0.0062652341 0.011495224 -0.013082683 0.020383162 -389.02221 0 1713340 -389.02221 -389.02221 -0.022028453 -0.021504148 -0.018788785 -0.025792427 -389.02221 0 Loop time of 1.03519 on 1 procs for 455 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01035074 -389.022210031 -389.022210031 Force two-norm initial, final = 0.918199 5.05536e-05 Force max component initial, final = 0.77233 3.11829e-05 Final line search alpha, max atom move = 1 3.11829e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79374 | 0.79374 | 0.79374 | 0.0 | 76.68 Neigh | 0.12645 | 0.12645 | 0.12645 | 0.0 | 12.21 Comm | 0.018275 | 0.018275 | 0.018275 | 0.0 | 1.77 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.09606 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 Neighbor list builds = 104 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 : 1713340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713340 -388.98985 -388.98985 390.66009 345.83472 173.85832 652.28723 -388.98985 0 1713400 -389.00059 -389.00059 -43.230877 30.409806 -81.149882 -78.952555 -389.00059 0 1713500 -389.0012 -389.0012 0.57490966 0.8019999 0.53468848 0.38804061 -389.0012 0 1713600 -389.00121 -389.00121 -0.034471351 0.72297751 -0.3799064 -0.44648517 -389.00121 0 1713700 -389.00121 -389.00121 -0.058190547 0.043708344 -0.11369529 -0.1045847 -389.00121 0 1713800 -389.00121 -389.00121 6.689225e-06 0.00030290355 0.00019080123 -0.0004736371 -389.00121 0 1713900 -389.00121 -389.00121 4.5467121e-08 -2.0474715e-06 3.2901978e-06 -1.106325e-06 -389.00121 0 1714000 -389.00121 -389.00121 2.4351458e-09 1.277282e-07 -9.5102073e-09 -1.1091255e-07 -389.00121 0 1714100 -389.00121 -389.00121 4.2777587e-08 6.1762063e-08 2.9397396e-08 3.7173301e-08 -389.00121 0 1714113 -389.00121 -389.00121 -3.9759177e-08 -3.2711214e-08 -4.5396685e-08 -4.1169633e-08 -389.00121 0 Loop time of 1.54168 on 1 procs for 773 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.989850116 -389.001213269 -389.001213269 Force two-norm initial, final = 0.947766 8.93502e-11 Force max component initial, final = 0.789331 5.49914e-11 Final line search alpha, max atom move = 1 5.49914e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3066 | 1.3066 | 1.3066 | 0.0 | 84.75 Neigh | 0.057445 | 0.057445 | 0.057445 | 0.0 | 3.73 Comm | 0.04352 | 0.04352 | 0.04352 | 0.0 | 2.82 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1331 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 113 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 : 1714113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714113 -388.99102 -388.99102 372.50441 362.19404 144.08799 611.23121 -388.99102 0 1714200 -388.9997 -388.9997 -68.641073 -75.635149 -48.935566 -81.352506 -388.9997 0 1714300 -388.99987 -388.99987 -0.51095196 -1.0687625 -0.93427778 0.47018438 -388.99987 0 1714400 -388.99987 -388.99987 -0.14290558 -0.26733047 -0.19678651 0.035400236 -388.99987 0 1714500 -388.99987 -388.99987 0.026119494 0.0075967688 0.046195901 0.024565812 -388.99987 0 1714600 -388.99987 -388.99987 1.0809397e-05 3.6717754e-05 -5.5413179e-06 1.2517557e-06 -388.99987 0 1714700 -388.99987 -388.99987 6.0501499e-06 3.1463342e-06 9.1671533e-06 5.8369622e-06 -388.99987 0 1714800 -388.99987 -388.99987 -1.061345e-08 -8.7777412e-09 -6.8214709e-08 4.51521e-08 -388.99987 0 1714879 -388.99987 -388.99987 3.5412351e-09 -1.4626385e-08 -7.5166073e-10 2.6001751e-08 -388.99987 0 Loop time of 1.38294 on 1 procs for 766 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 = -388.991018621 -388.999871139 -388.999871139 Force two-norm initial, final = 0.901456 3.75588e-11 Force max component initial, final = 0.740343 3.14949e-11 Final line search alpha, max atom move = 1 3.14949e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 77.87 Neigh | 0.1178 | 0.1178 | 0.1178 | 0.0 | 8.52 Comm | 0.081422 | 0.081422 | 0.081422 | 0.0 | 5.89 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.06 Other | | 0.1057 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 Neighbor list builds = 132 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 : 1714879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714879 -389.00596 -389.00596 326.84328 343.41978 109.28801 527.82205 -389.00596 0 1714900 -389.01062 -389.01062 -70.67313 -56.69458 -53.64154 -101.68327 -389.01062 0 1715000 -389.01168 -389.01168 -3.6452999 -7.5430343 -5.1528984 1.7600332 -389.01168 0 1715100 -389.01171 -389.01171 1.1813362 3.1912029 0.21009461 0.14271094 -389.01171 0 1715200 -389.01171 -389.01171 0.80242041 0.95286763 1.2714921 0.18290147 -389.01171 0 1715300 -389.01172 -389.01172 -0.022009522 -0.050092772 -0.020406435 0.0044706413 -389.01172 0 1715380 -389.01172 -389.01172 0.0056556252 0.0011644304 0.014538211 0.0012642345 -389.01172 0 Loop time of 1.01484 on 1 procs for 501 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.005963041 -389.011716634 -389.011716634 Force two-norm initial, final = 0.791884 3.85584e-05 Force max component initial, final = 0.63984 1.76387e-05 Final line search alpha, max atom move = 1 1.76387e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80558 | 0.80558 | 0.80558 | 0.0 | 79.38 Neigh | 0.11086 | 0.11086 | 0.11086 | 0.0 | 10.92 Comm | 0.031932 | 0.031932 | 0.031932 | 0.0 | 3.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.06578 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 110 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 : 1715380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715380 -389.02639 -389.02639 263.78176 296.01056 74.909715 420.42499 -389.02639 0 1715400 -389.02912 -389.02912 -93.605325 -97.533124 -236.63874 53.355888 -389.02912 0 1715500 -389.02959 -389.02959 11.685714 25.154356 -2.6555601 12.558345 -389.02959 0 1715600 -389.0296 -389.0296 0.56116252 -0.064664863 1.2604679 0.4876845 -389.0296 0 1715700 -389.0296 -389.0296 1.0040816 2.2104458 -0.30689312 1.1086922 -389.0296 0 1715800 -389.0296 -389.0296 -0.0051128915 0.037766498 0.013661072 -0.066766245 -389.0296 0 1715900 -389.0296 -389.0296 0.00095129996 -0.0031086502 0.0176529 -0.01169035 -389.0296 0 1716000 -389.0296 -389.0296 -9.2617407e-05 0.0012707871 -0.00051830069 -0.0010303387 -389.0296 0 1716100 -389.0296 -389.0296 -1.0119361e-05 0.00029416739 0.00022723143 -0.0005517569 -389.0296 0 1716200 -389.0296 -389.0296 3.1789118e-07 3.9674495e-07 3.6660698e-07 1.9032159e-07 -389.0296 0 1716296 -389.0296 -389.0296 1.1018375e-09 -2.5864202e-09 1.2160479e-09 4.6758848e-09 -389.0296 0 Loop time of 1.54115 on 1 procs for 916 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 = -389.026390749 -389.029597008 -389.029597008 Force two-norm initial, final = 0.6422 1.07303e-11 Force max component initial, final = 0.509981 5.67204e-12 Final line search alpha, max atom move = 1 5.67204e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3247 | 1.3247 | 1.3247 | 0.0 | 85.96 Neigh | 0.026896 | 0.026896 | 0.026896 | 0.0 | 1.75 Comm | 0.045049 | 0.045049 | 0.045049 | 0.0 | 2.92 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.07 Other | | 0.1432 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 1716296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716296 -389.04598 -389.04598 191.80722 229.77231 43.689897 301.95946 -389.04598 0 1716300 -389.04621 -389.04621 -43.299517 -69.733777 -267.13216 206.96739 -389.04621 0 1716400 -389.04748 -389.04748 -1.3180847 -1.4108801 1.684609 -4.2279829 -389.04748 0 1716500 -389.04748 -389.04748 0.15028786 -0.19935572 0.23209892 0.41812039 -389.04748 0 1716600 -389.04748 -389.04748 0.09782563 0.20039731 -0.033550446 0.12663003 -389.04748 0 1716700 -389.04748 -389.04748 0.042656811 0.19973551 0.29256342 -0.36432849 -389.04748 0 1716800 -389.04748 -389.04748 0.00047167655 0.00025436673 0.00051961944 0.00064104348 -389.04748 0 1716900 -389.04748 -389.04748 1.2839054e-05 1.0593131e-05 -0.00010243487 0.0001303589 -389.04748 0 1717000 -389.04748 -389.04748 1.3378348e-08 -1.1920684e-06 8.3638425e-07 3.9581919e-07 -389.04748 0 1717088 -389.04748 -389.04748 1.8409869e-09 -3.7962098e-09 8.2831257e-09 1.0360448e-09 -389.04748 0 Loop time of 1.13978 on 1 procs for 792 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 = -389.045983859 -389.047484877 -389.047484877 Force two-norm initial, final = 0.471325 1.42725e-11 Force max component initial, final = 0.366454 1.0057e-11 Final line search alpha, max atom move = 1 1.0057e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9901 | 0.9901 | 0.9901 | 0.0 | 86.87 Neigh | 0.030545 | 0.030545 | 0.030545 | 0.0 | 2.68 Comm | 0.028475 | 0.028475 | 0.028475 | 0.0 | 2.50 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.08 Other | | 0.08952 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19366 ave 19366 max 19366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19366 Ave neighs/atom = 166.948 Neighbor list builds = 58 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 : 1717088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717088 -389.06042 -389.06042 118.73586 155.18695 16.622753 184.39788 -389.06042 0 1717100 -389.06081 -389.06081 -3.0819985 -4.6298055 1.4515367 -6.0677266 -389.06081 0 1717200 -389.06095 -389.06095 -0.60588116 -2.8058542 -2.5944774 3.5826881 -389.06095 0 1717300 -389.06095 -389.06095 -0.47835269 -0.47592558 -0.26897416 -0.69015832 -389.06095 0 1717400 -389.06095 -389.06095 -0.013951222 0.0023199161 -0.029682399 -0.014491182 -389.06095 0 1717500 -389.06095 -389.06095 -2.1768436e-05 -8.1070958e-05 1.4931831e-06 1.4272467e-05 -389.06095 0 1717534 -389.06095 -389.06095 -4.2839621e-05 0.0003305184 -0.00095438595 0.00049534868 -389.06095 0 Loop time of 0.668175 on 1 procs for 446 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060415328 -389.060950036 -389.060950036 Force two-norm initial, final = 0.297774 1.39373e-06 Force max component initial, final = 0.223853 1.15893e-06 Final line search alpha, max atom move = 1 1.15893e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56221 | 0.56221 | 0.56221 | 0.0 | 84.14 Neigh | 0.025236 | 0.025236 | 0.025236 | 0.0 | 3.78 Comm | 0.01673 | 0.01673 | 0.01673 | 0.0 | 2.50 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.08 Other | | 0.06335 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 Neighbor list builds = 48 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 : 1717534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717534 -389.06714 -389.06714 49.745421 79.779289 -6.9666718 76.423645 -389.06714 0 1717600 -389.06723 -389.06723 -0.59302935 -2.7890487 -0.24408117 1.2540418 -389.06723 0 1717700 -389.06723 -389.06723 0.066595375 0.19675603 0.13728081 -0.13425071 -389.06723 0 1717800 -389.06723 -389.06723 0.017772554 0.028747484 0.010124242 0.014445936 -389.06723 0 1717900 -389.06723 -389.06723 7.6534643e-05 0.0060722684 -0.0035188808 -0.0023237837 -389.06723 0 1717939 -389.06723 -389.06723 0.0012323738 -0.0070369566 0.0097236645 0.0010104134 -389.06723 0 Loop time of 0.489199 on 1 procs for 405 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 = -389.067139626 -389.067231627 -389.067231627 Force two-norm initial, final = 0.13608 1.63919e-05 Force max component initial, final = 0.0968675 1.18081e-05 Final line search alpha, max atom move = 1 1.18081e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41546 | 0.41546 | 0.41546 | 0.0 | 84.93 Neigh | 0.01285 | 0.01285 | 0.01285 | 0.0 | 2.63 Comm | 0.014443 | 0.014443 | 0.014443 | 0.0 | 2.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.10 Other | | 0.04588 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1717939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717939 -389.06507 -389.06507 -16.601408 4.3897714 -28.78042 -25.413574 -389.06507 0 1718000 -389.06508 -389.06508 2.9182204 1.1968104 4.398654 3.1591967 -389.06508 0 1718100 -389.06508 -389.06508 0.02291693 0.05112611 -0.055376723 0.073001403 -389.06508 0 1718160 -389.06508 -389.06508 0.0042829965 0.0031485011 0.0044707413 0.005229747 -389.06508 0 Loop time of 0.282187 on 1 procs for 221 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.065068413 -389.065078804 -389.065078804 Force two-norm initial, final = 0.0474545 1.08913e-05 Force max component initial, final = 0.0349477 6.35039e-06 Final line search alpha, max atom move = 1 6.35039e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24546 | 0.24546 | 0.24546 | 0.0 | 86.99 Neigh | 0.0037613 | 0.0037613 | 0.0037613 | 0.0 | 1.33 Comm | 0.0076914 | 0.0076914 | 0.0076914 | 0.0 | 2.73 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.09 Other | | 0.02498 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1718160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718160 -389.0544 -389.0544 -82.281954 -70.790736 -50.574404 -125.48072 -389.0544 0 1718200 -389.05463 -389.05463 2.7224195 -3.2188005 0.78914482 10.596914 -389.05463 0 1718300 -389.05464 -389.05464 1.8629945 3.0374838 2.1774056 0.37409398 -389.05464 0 1718400 -389.05464 -389.05464 1.5555083 2.9467976 1.0836359 0.63609145 -389.05464 0 1718500 -389.05465 -389.05465 1.1764918 1.9540448 0.54483354 1.030597 -389.05465 0 1718600 -389.05465 -389.05465 0.27503008 0.21574095 0.40325762 0.20609166 -389.05465 0 1718700 -389.05465 -389.05465 -0.027134171 0.060574156 -0.063133544 -0.078843124 -389.05465 0 1718797 -389.05465 -389.05465 -0.0045189478 0.031923204 -0.086964399 0.041484351 -389.05465 0 Loop time of 0.926095 on 1 procs for 637 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05439994 -389.054648426 -389.054648426 Force two-norm initial, final = 0.188653 0.000141116 Force max component initial, final = 0.152366 0.000105582 Final line search alpha, max atom move = 1 0.000105582 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80793 | 0.80793 | 0.80793 | 0.0 | 87.24 Neigh | 0.022898 | 0.022898 | 0.022898 | 0.0 | 2.47 Comm | 0.0229 | 0.0229 | 0.0229 | 0.0 | 2.47 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.08 Other | | 0.07138 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1718797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718797 -389.03668 -389.03668 -149.35244 -145.6615 -74.154866 -228.24096 -389.03668 0 1718800 -389.03674 -389.03674 137.42589 144.68501 75.007343 192.58531 -389.03674 0 1718900 -389.03755 -389.03755 5.0043784 1.6837774 7.0460793 6.2832785 -389.03755 0 1719000 -389.03755 -389.03755 -0.33017641 -0.65925429 -0.23878925 -0.092485689 -389.03755 0 1719100 -389.03755 -389.03755 -0.14045877 0.0050065522 -0.14650119 -0.27988167 -389.03755 0 1719200 -389.03755 -389.03755 -0.05278471 0.30806241 -0.1343195 -0.33209704 -389.03755 0 1719300 -389.03755 -389.03755 0.023644585 0.038755138 -0.038581585 0.070760201 -389.03755 0 1719400 -389.03755 -389.03755 -0.097743896 -0.092690435 -0.089180575 -0.11136068 -389.03755 0 1719500 -389.03755 -389.03755 -0.00074425318 0.0019538365 0.0011171974 -0.0053037935 -389.03755 0 1719600 -389.03755 -389.03755 2.2887433e-06 0.00013002879 -0.00015292931 2.9766751e-05 -389.03755 0 1719700 -389.03755 -389.03755 1.185122e-06 9.4008942e-07 1.4179926e-06 1.1972842e-06 -389.03755 0 1719747 -389.03755 -389.03755 -2.912139e-08 -8.4676339e-08 9.7035693e-08 -9.9723523e-08 -389.03755 0 Loop time of 1.55681 on 1 procs for 950 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03667781 -389.037554472 -389.037554472 Force two-norm initial, final = 0.346697 1.98518e-10 Force max component initial, final = 0.277107 1.21071e-10 Final line search alpha, max atom move = 1 1.21071e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 88.31 Neigh | 0.027337 | 0.027337 | 0.027337 | 0.0 | 1.76 Comm | 0.032934 | 0.032934 | 0.032934 | 0.0 | 2.12 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.08 Other | | 0.1203 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 1719747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719747 -389.01499 -389.01499 -219.71409 -219.89194 -100.95675 -338.29358 -389.01499 0 1719800 -389.01701 -389.01701 -4.0921838 -1.086882 -8.1467056 -3.0429636 -389.01701 0 1719900 -389.0171 -389.0171 -0.12664054 -0.55849338 0.89379064 -0.71521888 -389.0171 0 1720000 -389.0171 -389.0171 -0.012720097 -0.10631099 -0.011743037 0.079893733 -389.0171 0 1720100 -389.0171 -389.0171 0.01078412 -0.14943464 0.082643096 0.099143908 -389.0171 0 1720200 -389.0171 -389.0171 0.0036730802 0.0049363663 0.0018342522 0.0042486222 -389.0171 0 1720300 -389.0171 -389.0171 2.6653461e-05 0.00023500236 -7.416083e-05 -8.0881142e-05 -389.0171 0 1720400 -389.0171 -389.0171 6.8667796e-06 8.0009888e-06 6.2750331e-06 6.324317e-06 -389.0171 0 1720500 -389.0171 -389.0171 -3.0616339e-08 -3.5810559e-08 -4.0636213e-08 -1.5402244e-08 -389.0171 0 1720600 -389.0171 -389.0171 3.103524e-09 -9.4398454e-10 4.8992781e-09 5.3552786e-09 -389.0171 0 1720602 -389.0171 -389.0171 -7.8217267e-09 -7.6039222e-09 -1.0470197e-08 -5.391061e-09 -389.0171 0 Loop time of 1.24256 on 1 procs for 855 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 = -389.014994565 -389.017100598 -389.017100598 Force two-norm initial, final = 0.513601 1.7251e-11 Force max component initial, final = 0.410618 1.27025e-11 Final line search alpha, max atom move = 1 1.27025e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0271 | 1.0271 | 1.0271 | 0.0 | 82.66 Neigh | 0.073325 | 0.073325 | 0.073325 | 0.0 | 5.90 Comm | 0.046604 | 0.046604 | 0.046604 | 0.0 | 3.75 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.07 Other | | 0.09443 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 Neighbor list builds = 59 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 : 1720602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720602 -388.99444 -388.99444 -292.04197 -288.77105 -131.27261 -456.08224 -388.99444 0 1720700 -388.9986 -388.9986 10.793344 15.038661 22.999414 -5.6580422 -388.9986 0 1720800 -388.99867 -388.99867 6.4540729 0.86824025 14.793892 3.7000862 -388.99867 0 1720900 -388.9987 -388.9987 2.8819169 -1.6380387 6.3655601 3.9182293 -388.9987 0 1721000 -388.99872 -388.99872 -6.4867363 -6.7232208 -6.2711279 -6.4658602 -388.99872 0 1721100 -388.99872 -388.99872 0.10925871 0.24775867 0.10001752 -0.020000071 -388.99872 0 1721200 -388.99872 -388.99872 0.063648092 0.030903763 0.023856785 0.13618373 -388.99872 0 1721300 -388.99872 -388.99872 0.012708418 0.014771465 0.023341922 1.1865685e-05 -388.99872 0 1721400 -388.99872 -388.99872 2.4170318e-07 -3.9316499e-06 -1.3718712e-05 1.8375472e-05 -388.99872 0 1721500 -388.99872 -388.99872 3.9106007e-09 7.8312058e-09 8.5881653e-10 3.0417799e-09 -388.99872 0 1721593 -388.99872 -388.99872 6.3845384e-09 3.8920492e-09 1.0181041e-08 5.0805246e-09 -388.99872 0 Loop time of 1.2502 on 1 procs for 991 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 = -388.994437088 -388.998721572 -388.998721572 Force two-norm initial, final = 0.686239 1.53032e-11 Force max component initial, final = 0.553366 1.23439e-11 Final line search alpha, max atom move = 1 1.23439e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95297 | 0.95297 | 0.95297 | 0.0 | 76.23 Neigh | 0.14334 | 0.14334 | 0.14334 | 0.0 | 11.46 Comm | 0.037856 | 0.037856 | 0.037856 | 0.0 | 3.03 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.08 Other | | 0.1149 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 256 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721593 -388.98267 -388.98267 -361.32743 -343.26064 -163.24294 -577.47871 -388.98267 0 1721600 -388.98661 -388.98661 -11.760816 15.413498 -12.47025 -38.225696 -388.98661 0 1721700 -388.99041 -388.99041 0.69573934 -1.3342504 2.6662267 0.75524174 -388.99041 0 1721800 -388.99043 -388.99043 -0.60450672 0.97748333 2.0528891 -4.8438925 -388.99043 0 1721900 -388.99043 -388.99043 -0.35976797 -0.42155953 -0.27318127 -0.38456312 -388.99043 0 1722000 -388.99043 -388.99043 -0.12397155 -0.091783628 -0.1403476 -0.13978343 -388.99043 0 1722100 -388.99043 -388.99043 1.3263079e-05 0.00019588378 -3.2610506e-05 -0.00012348404 -388.99043 0 1722200 -388.99043 -388.99043 6.2769091e-06 5.8288537e-06 7.8174243e-06 5.1844494e-06 -388.99043 0 1722300 -388.99043 -388.99043 5.6440839e-08 -2.9016771e-08 1.2449316e-07 7.3846132e-08 -388.99043 0 1722367 -388.99043 -388.99043 -2.0713712e-08 -2.9665637e-08 -1.9724684e-08 -1.2750814e-08 -388.99043 0 Loop time of 0.88457 on 1 procs for 774 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982672354 -388.990431467 -388.990431467 Force two-norm initial, final = 0.854726 4.73123e-11 Force max component initial, final = 0.700233 3.59455e-11 Final line search alpha, max atom move = 1 3.59455e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73909 | 0.73909 | 0.73909 | 0.0 | 83.55 Neigh | 0.058988 | 0.058988 | 0.058988 | 0.0 | 6.67 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 2.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.09 Other | | 0.06331 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 70 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 : 1722367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722367 -388.99007 -388.99007 -422.08735 -375.37945 -195.04914 -695.83345 -388.99007 0 1722400 -388.99993 -388.99993 1.5133024 13.575611 -12.69067 3.6549659 -388.99993 0 1722500 -389.00239 -389.00239 0.25471015 0.44503348 1.5570726 -1.2379756 -389.00239 0 1722600 -389.00241 -389.00241 -0.038994652 0.086670599 -0.013326495 -0.19032806 -389.00241 0 1722700 -389.00241 -389.00241 0.38787981 0.21199559 -0.0082285221 0.95987235 -389.00241 0 1722800 -389.00242 -389.00242 0.0083656274 0.042004041 -0.03563219 0.018725032 -389.00242 0 1722900 -389.00242 -389.00242 0.0025494196 0.016989075 -0.013802639 0.0044618228 -389.00242 0 1723000 -389.00242 -389.00242 0.0053153365 0.0035321808 0.004848353 0.0075654758 -389.00242 0 1723100 -389.00242 -389.00242 0.00021333316 0.00017256582 0.00020713338 0.00026030028 -389.00242 0 1723183 -389.00242 -389.00242 5.8276818e-07 8.1969928e-07 4.1398131e-07 5.1462393e-07 -389.00242 0 Loop time of 1.21028 on 1 procs for 816 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990071471 -389.002415009 -389.002415009 Force two-norm initial, final = 1.0081 1.27963e-09 Force max component initial, final = 0.843029 9.92065e-10 Final line search alpha, max atom move = 1 9.92065e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 87.09 Neigh | 0.047461 | 0.047461 | 0.047461 | 0.0 | 3.92 Comm | 0.037269 | 0.037269 | 0.037269 | 0.0 | 3.08 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.07 Other | | 0.0705 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19455 ave 19455 max 19455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19455 Ave neighs/atom = 167.716 Neighbor list builds = 78 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 : 1723183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723183 -389.02749 -389.02749 -462.30538 -374.99213 -220.87887 -791.04515 -389.02749 0 1723200 -389.03868 -389.03868 -46.46993 -17.697033 -84.727158 -36.985597 -389.03868 0 1723300 -389.0434 -389.0434 -4.530147 106.42963 -75.807563 -44.212508 -389.0434 0 1723400 -389.04362 -389.04362 3.6777757 4.8238252 4.7566393 1.4528626 -389.04362 0 1723500 -389.04362 -389.04362 3.9469916 0.49791915 3.3616238 7.9814318 -389.04362 0 1723600 -389.04363 -389.04363 -0.0045313947 -0.028198017 0.37416344 -0.35955961 -389.04363 0 1723700 -389.04363 -389.04363 -0.20482113 -0.21866221 -0.1593656 -0.23643559 -389.04363 0 1723800 -389.04363 -389.04363 -0.044994169 -0.17898985 0.12623537 -0.082228024 -389.04363 0 1723900 -389.04363 -389.04363 -0.037992908 -0.050031571 -0.039505625 -0.024441528 -389.04363 0 1724000 -389.04363 -389.04363 5.0444195e-06 -3.3555521e-05 3.7550283e-05 1.1138496e-05 -389.04363 0 1724100 -389.04363 -389.04363 4.0897705e-09 9.177217e-09 5.8339423e-10 2.5087002e-09 -389.04363 0 1724108 -389.04363 -389.04363 1.9002014e-08 1.2566536e-08 2.3529576e-08 2.0909931e-08 -389.04363 0 Loop time of 1.06779 on 1 procs for 925 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.027491537 -389.043627616 -389.043627616 Force two-norm initial, final = 1.11949 4.86513e-11 Force max component initial, final = 0.957323 2.84387e-11 Final line search alpha, max atom move = 1 2.84387e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89013 | 0.89013 | 0.89013 | 0.0 | 83.36 Neigh | 0.064516 | 0.064516 | 0.064516 | 0.0 | 6.04 Comm | 0.030258 | 0.030258 | 0.030258 | 0.0 | 2.83 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.09 Other | | 0.08176 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724108 -389.09918 -389.09918 -466.59637 -336.15648 -231.10255 -832.53007 -389.09918 0 1724200 -389.11542 -389.11542 115.80343 138.95802 99.088219 109.36404 -389.11542 0 1724300 -389.11561 -389.11561 -13.374245 -13.655265 -13.521766 -12.945705 -389.11561 0 1724400 -389.11563 -389.11563 -0.99969396 1.5193202 -1.2998897 -3.2185125 -389.11563 0 1724500 -389.11563 -389.11563 3.6703574 5.4417563 1.2247038 4.3446121 -389.11563 0 1724592 -389.11563 -389.11563 -0.0015211371 -0.0073244621 0.0024305138 0.00033053699 -389.11563 0 Loop time of 0.787975 on 1 procs for 484 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 = -389.099184226 -389.115630335 -389.115630335 Force two-norm initial, final = 1.15141 3.65868e-05 Force max component initial, final = 1.00627 9.82836e-06 Final line search alpha, max atom move = 1 9.82836e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5762 | 0.5762 | 0.5762 | 0.0 | 73.12 Neigh | 0.10549 | 0.10549 | 0.10549 | 0.0 | 13.39 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 2.28 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.07 Other | | 0.08767 | | | 11.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 Neighbor list builds = 139 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 : 1724592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724592 -389.197 -389.197 -432.62861 -270.60338 -220.71416 -806.56829 -389.197 0 1724600 -389.20427 -389.20427 108.17898 109.73281 108.67622 106.12792 -389.20427 0 1724700 -389.21023 -389.21023 27.170337 51.084776 25.076413 5.3498209 -389.21023 0 1724800 -389.21044 -389.21044 -1.9305778 -1.8843243 -2.1646241 -1.742785 -389.21044 0 1724900 -389.21044 -389.21044 -0.68852532 -0.72606194 -0.1684974 -1.1710166 -389.21044 0 1725000 -389.21044 -389.21044 -0.11878036 -0.12038465 -0.15177132 -0.084185122 -389.21044 0 1725100 -389.21044 -389.21044 -0.12704767 -0.17602793 -0.12298669 -0.082128408 -389.21044 0 1725200 -389.21044 -389.21044 -0.092558937 -0.068930281 0.057169217 -0.26591575 -389.21044 0 1725300 -389.21044 -389.21044 -0.039461626 -0.076455095 0.048850341 -0.090780124 -389.21044 0 1725400 -389.21044 -389.21044 0.0013447467 0.0098519928 -0.018027156 0.012209403 -389.21044 0 1725500 -389.21044 -389.21044 1.6473789e-05 -5.2288445e-06 6.000783e-05 -5.3576176e-06 -389.21044 0 1725600 -389.21044 -389.21044 1.2169808e-06 -5.8442666e-06 3.930447e-06 5.564762e-06 -389.21044 0 1725630 -389.21044 -389.21044 2.2497548e-07 -4.292901e-06 4.169257e-06 7.9857038e-07 -389.21044 0 Loop time of 1.7361 on 1 procs for 1038 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 = -389.196995427 -389.21044111 -389.21044111 Force two-norm initial, final = 1.09292 7.33725e-09 Force max component initial, final = 0.973743 5.17645e-09 Final line search alpha, max atom move = 1 5.17645e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 85.75 Neigh | 0.071303 | 0.071303 | 0.071303 | 0.0 | 4.11 Comm | 0.048752 | 0.048752 | 0.048752 | 0.0 | 2.81 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.06 Other | | 0.1261 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 122 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 : 1725630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725630 -389.30558 -389.30558 -374.82739 -202.34357 -193.83707 -728.30154 -389.30558 0 1725700 -389.31462 -389.31462 -9.9425407 -6.8639783 -10.238988 -12.724655 -389.31462 0 1725800 -389.31502 -389.31502 -1.8672737 -2.0230418 -1.1743349 -2.4044446 -389.31502 0 1725900 -389.31503 -389.31503 -1.0013525 -0.37048722 -1.1493803 -1.48419 -389.31503 0 1726000 -389.31503 -389.31503 -0.024936475 -0.025969814 -0.027170731 -0.021668879 -389.31503 0 1726100 -389.31503 -389.31503 0.036112996 0.037439551 0.043212587 0.027686851 -389.31503 0 1726200 -389.31503 -389.31503 0.0010958343 0.001199802 0.00099616136 0.0010915396 -389.31503 0 1726300 -389.31503 -389.31503 1.0729658e-06 -4.9827038e-06 4.7981031e-06 3.4034982e-06 -389.31503 0 1726400 -389.31503 -389.31503 7.1269405e-09 -1.4837036e-08 1.8405767e-08 1.781209e-08 -389.31503 0 1726460 -389.31503 -389.31503 -2.0230241e-09 -1.5516451e-09 1.2764233e-08 -1.728166e-08 -389.31503 0 Loop time of 0.962066 on 1 procs for 830 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305581644 -389.315028792 -389.315028792 Force two-norm initial, final = 0.970737 2.6088e-11 Force max component initial, final = 0.878407 2.08484e-11 Final line search alpha, max atom move = 1 2.08484e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77823 | 0.77823 | 0.77823 | 0.0 | 80.89 Neigh | 0.052722 | 0.052722 | 0.052722 | 0.0 | 5.48 Comm | 0.027003 | 0.027003 | 0.027003 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.09 Other | | 0.1031 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 115 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 : 1726460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726460 -389.41058 -389.41058 -310.19564 -150.48671 -157.99867 -622.10153 -389.41058 0 1726500 -389.41587 -389.41587 -6.2399707 -7.6632654 -19.271629 8.2149822 -389.41587 0 1726600 -389.41656 -389.41656 0.10941356 -0.11162487 0.20564418 0.23422138 -389.41656 0 1726700 -389.41657 -389.41657 0.6023953 1.2634697 -0.016106373 0.55982254 -389.41657 0 1726800 -389.41657 -389.41657 0.00016880391 -0.010450867 -0.0019074634 0.012864742 -389.41657 0 1726900 -389.41657 -389.41657 0.001494748 0.0012526672 0.001562822 0.0016687548 -389.41657 0 1727000 -389.41657 -389.41657 -0.00010008914 -0.00011272579 -9.8915974e-05 -8.8625638e-05 -389.41657 0 1727100 -389.41657 -389.41657 3.9368046e-07 -5.2286783e-07 4.5345015e-06 -2.8305923e-06 -389.41657 0 1727133 -389.41657 -389.41657 8.1461969e-08 -4.5821539e-07 1.9946992e-06 -1.2920979e-06 -389.41657 0 Loop time of 0.883439 on 1 procs for 673 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410580207 -389.41656817 -389.41656817 Force two-norm initial, final = 0.81949 2.9975e-09 Force max component initial, final = 0.749774 2.4028e-09 Final line search alpha, max atom move = 1 2.4028e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75922 | 0.75922 | 0.75922 | 0.0 | 85.94 Neigh | 0.04308 | 0.04308 | 0.04308 | 0.0 | 4.88 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 2.44 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.08 Other | | 0.05876 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19503 ave 19503 max 19503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19503 Ave neighs/atom = 168.129 Neighbor list builds = 98 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 : 1727133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727133 -389.50167 -389.50167 -249.86443 -123.66952 -119.23762 -506.68616 -389.50167 0 1727200 -389.50495 -389.50495 2.4404605 -2.7673566 15.229137 -5.1403989 -389.50495 0 1727300 -389.50515 -389.50515 -0.60417986 -1.7143984 0.62963974 -0.7277809 -389.50515 0 1727400 -389.50515 -389.50515 0.19483345 1.4500036 -0.64853849 -0.21696473 -389.50515 0 1727500 -389.50515 -389.50515 -0.0070208345 -0.0058127679 -0.0097008355 -0.0055489 -389.50515 0 1727600 -389.50515 -389.50515 2.6993493e-05 -0.00037868147 0.00010418469 0.00035547725 -389.50515 0 1727700 -389.50515 -389.50515 5.8011014e-08 2.7907198e-07 5.5618738e-07 -6.6122632e-07 -389.50515 0 1727800 -389.50515 -389.50515 -5.0215606e-09 1.3376059e-08 -2.7608423e-08 -8.3231742e-10 -389.50515 0 1727834 -389.50515 -389.50515 -3.7001962e-09 -2.9441302e-09 -3.5506473e-09 -4.605811e-09 -389.50515 0 Loop time of 0.853049 on 1 procs for 701 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.50167365 -389.505150197 -389.505150197 Force two-norm initial, final = 0.663622 1.11599e-11 Force max component initial, final = 0.610349 5.54919e-12 Final line search alpha, max atom move = 1 5.54919e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71312 | 0.71312 | 0.71312 | 0.0 | 83.60 Neigh | 0.054851 | 0.054851 | 0.054851 | 0.0 | 6.43 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 2.75 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.08 Other | | 0.0608 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19519 ave 19519 max 19519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19519 Ave neighs/atom = 168.267 Neighbor list builds = 110 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 : 1727834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727834 -389.57259 -389.57259 -192.81619 -113.43027 -80.480495 -384.53781 -389.57259 0 1727900 -389.57433 -389.57433 19.870444 11.993527 27.62155 19.996256 -389.57433 0 1728000 -389.57437 -389.57437 0.0397118 0.14020463 0.045858215 -0.066927448 -389.57437 0 1728100 -389.57437 -389.57437 -0.039724396 0.0017071085 -0.11648015 -0.0044001446 -389.57437 0 1728200 -389.57437 -389.57437 -0.0090447005 0.00070106728 -0.015281498 -0.012553671 -389.57437 0 1728300 -389.57437 -389.57437 -8.4775349e-08 -8.5744845e-07 -1.8918146e-06 2.494937e-06 -389.57437 0 1728400 -389.57437 -389.57437 -5.1373822e-09 -2.0581153e-08 -7.5429762e-09 1.2711983e-08 -389.57437 0 1728500 -389.57437 -389.57437 -2.1569619e-09 -3.2267178e-09 -4.4139297e-09 1.1697617e-09 -389.57437 0 1728522 -389.57437 -389.57437 -8.8607884e-10 -8.3097965e-10 -1.6885327e-09 -1.3872411e-10 -389.57437 0 Loop time of 0.708467 on 1 procs for 688 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572593292 -389.57436872 -389.57436872 Force two-norm initial, final = 0.505685 2.50821e-12 Force max component initial, final = 0.463033 2.03254e-12 Final line search alpha, max atom move = 1 2.03254e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59306 | 0.59306 | 0.59306 | 0.0 | 83.71 Neigh | 0.0331 | 0.0331 | 0.0331 | 0.0 | 4.67 Comm | 0.021201 | 0.021201 | 0.021201 | 0.0 | 2.99 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.10 Other | | 0.06026 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1728522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728522 -389.62008 -389.62008 -130.25126 -93.366537 -42.827925 -254.55933 -389.62008 0 1728600 -389.62077 -389.62077 -3.6874734 -4.6366369 -3.1674142 -3.258369 -389.62077 0 1728700 -389.62079 -389.62079 -1.2144556 -2.5557963 -1.226786 0.13921562 -389.62079 0 1728800 -389.62079 -389.62079 -0.89979765 -0.33307384 -0.52454508 -1.841774 -389.62079 0 1728900 -389.62079 -389.62079 -0.1639231 -0.16093835 -0.40455006 0.073719109 -389.62079 0 1729000 -389.62079 -389.62079 0.00019158996 -8.0260133e-05 0.00039031212 0.0002647179 -389.62079 0 1729100 -389.62079 -389.62079 3.5016266e-07 -1.4798987e-05 -6.8194421e-06 2.2668917e-05 -389.62079 0 1729200 -389.62079 -389.62079 -9.314628e-08 -6.3324223e-08 -1.0139159e-07 -1.1472303e-07 -389.62079 0 1729300 -389.62079 -389.62079 1.0993258e-08 3.890141e-08 1.6662793e-08 -2.2584429e-08 -389.62079 0 1729336 -389.62079 -389.62079 1.9351102e-09 1.5388434e-09 1.2653768e-10 4.1399494e-09 -389.62079 0 Loop time of 1.16755 on 1 procs for 814 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 = -389.620079196 -389.620787762 -389.620787762 Force two-norm initial, final = 0.338474 6.18923e-12 Force max component initial, final = 0.306439 4.98411e-12 Final line search alpha, max atom move = 1 4.98411e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 89.82 Neigh | 0.01474 | 0.01474 | 0.01474 | 0.0 | 1.26 Comm | 0.022723 | 0.022723 | 0.022723 | 0.0 | 1.95 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.07 Other | | 0.08043 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19583 ave 19583 max 19583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19583 Ave neighs/atom = 168.819 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 : 1729336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729336 -389.64346 -389.64346 -65.171954 -61.101118 -8.4338033 -125.98094 -389.64346 0 1729400 -389.64362 -389.64362 4.3099647 13.875929 -3.7839222 2.8378868 -389.64362 0 1729500 -389.64362 -389.64362 0.26940876 0.51596954 0.58372033 -0.2914636 -389.64362 0 1729600 -389.64362 -389.64362 0.23262119 0.45145296 0.26347262 -0.017062026 -389.64362 0 1729700 -389.64362 -389.64362 -2.3849071 -2.8086329 -1.986065 -2.3600234 -389.64362 0 1729800 -389.64362 -389.64362 0.056023017 0.058547005 0.054406909 0.055115137 -389.64362 0 1729806 -389.64362 -389.64362 0.056444538 0.081954749 0.050510206 0.036868661 -389.64362 0 Loop time of 0.61423 on 1 procs for 470 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 = -389.643459497 -389.6436215 -389.6436215 Force two-norm initial, final = 0.172359 0.000143886 Force max component initial, final = 0.15163 9.8634e-05 Final line search alpha, max atom move = 1 9.8634e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52663 | 0.52663 | 0.52663 | 0.0 | 85.74 Neigh | 0.01346 | 0.01346 | 0.01346 | 0.0 | 2.19 Comm | 0.014021 | 0.014021 | 0.014021 | 0.0 | 2.28 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.08 Other | | 0.05955 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 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 : 1729806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729806 -389.64447 -389.64447 -2.9612707 -24.054447 20.882641 -5.7120054 -389.64447 0 1729900 -389.64448 -389.64448 0.013384767 0.010316466 0.018857487 0.010980346 -389.64448 0 1730000 -389.64448 -389.64448 0.00028926553 0.00029308253 0.00028066494 0.00029404912 -389.64448 0 1730100 -389.64448 -389.64448 3.8190579e-06 3.4952184e-06 2.6848906e-06 5.2770646e-06 -389.64448 0 1730200 -389.64448 -389.64448 3.9381709e-09 2.0217301e-09 9.6586725e-09 1.3411004e-10 -389.64448 0 1730300 -389.64448 -389.64448 -4.0697637e-09 1.4370823e-08 -1.0605437e-08 -1.5974678e-08 -389.64448 0 1730324 -389.64448 -389.64448 -8.0274053e-10 -2.0612132e-09 -1.6476556e-09 1.3006472e-09 -389.64448 0 Loop time of 0.5109 on 1 procs for 518 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.644474425 -389.644475678 -389.644475678 Force two-norm initial, final = 0.0389673 1.27523e-11 Force max component initial, final = 0.0289494 3.03889e-12 Final line search alpha, max atom move = 1 3.03889e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45082 | 0.45082 | 0.45082 | 0.0 | 88.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 2.78 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.10 Other | | 0.04526 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1730324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730324 -389.62676 -389.62676 52.827459 12.763455 43.713921 102.005 -389.62676 0 1730400 -389.62686 -389.62686 2.0711639 0.95668177 3.5179056 1.7389043 -389.62686 0 1730500 -389.62686 -389.62686 0.096790062 -0.17964674 -0.071142003 0.54115893 -389.62686 0 1730600 -389.62686 -389.62686 -0.20480054 -0.20836902 -0.18163397 -0.22439863 -389.62686 0 1730700 -389.62686 -389.62686 -0.027780807 -0.2033212 -0.026712253 0.14669103 -389.62686 0 1730800 -389.62686 -389.62686 -2.1441947e-05 1.633376e-05 2.0283938e-06 -8.2687993e-05 -389.62686 0 1730900 -389.62686 -389.62686 -1.1889539e-06 -9.7024208e-07 -1.1047243e-06 -1.4918954e-06 -389.62686 0 1730999 -389.62686 -389.62686 8.7454649e-09 6.9172458e-09 8.6429154e-09 1.0676233e-08 -389.62686 0 Loop time of 1.0267 on 1 procs for 675 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.626761854 -389.626860694 -389.626860694 Force two-norm initial, final = 0.136993 2.23824e-11 Force max component initial, final = 0.122762 1.28483e-11 Final line search alpha, max atom move = 1 1.28483e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85721 | 0.85721 | 0.85721 | 0.0 | 83.49 Neigh | 0.01779 | 0.01779 | 0.01779 | 0.0 | 1.73 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 1.94 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.131 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1730999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730999 -389.59524 -389.59524 99.976326 46.235772 59.379279 194.31393 -389.59524 0 1731000 -389.59526 -389.59526 -39.038957 -72.81101 -64.962145 20.656285 -389.59526 0 1731100 -389.59558 -389.59558 -1.9673645 -3.713337 0.30624657 -2.495003 -389.59558 0 1731200 -389.59559 -389.59559 -0.82348932 0.017937021 1.001144 -3.489549 -389.59559 0 1731300 -389.59559 -389.59559 -0.036723973 -0.060299206 0.0020194066 -0.05189212 -389.59559 0 1731400 -389.59559 -389.59559 3.7742506e-05 -0.00073182034 -0.0010997734 0.0019448213 -389.59559 0 1731500 -389.59559 -389.59559 -2.5322959e-07 -2.2786963e-07 -2.3710849e-07 -2.9471064e-07 -389.59559 0 1731600 -389.59559 -389.59559 -1.3446696e-09 4.5645854e-09 -1.6245416e-09 -6.9740526e-09 -389.59559 0 1731616 -389.59559 -389.59559 -4.8574409e-09 -6.8782679e-09 -2.777285e-09 -4.9167697e-09 -389.59559 0 Loop time of 0.922585 on 1 procs for 617 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.595240482 -389.595586881 -389.595586881 Force two-norm initial, final = 0.255239 1.09872e-11 Force max component initial, final = 0.233871 8.27978e-12 Final line search alpha, max atom move = 1 8.27978e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76288 | 0.76288 | 0.76288 | 0.0 | 82.69 Neigh | 0.032295 | 0.032295 | 0.032295 | 0.0 | 3.50 Comm | 0.047827 | 0.047827 | 0.047827 | 0.0 | 5.18 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.08 Other | | 0.07874 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19542 ave 19542 max 19542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19542 Ave neighs/atom = 168.466 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 : 1731616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731616 -389.59995 -389.59995 -11.175896 -4.5208306 -6.9421911 -22.064668 -389.59995 0 1731700 -389.59995 -389.59995 -0.028996485 0.01161519 -0.021934341 -0.076670305 -389.59995 0 1731782 -389.59995 -389.59995 -0.0099417367 0.0067957295 -0.02446883 -0.012152109 -389.59995 0 Loop time of 0.187132 on 1 procs for 166 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.599945198 -389.599951107 -389.599951107 Force two-norm initial, final = 0.0292079 3.97956e-05 Force max component initial, final = 0.0265599 2.94533e-05 Final line search alpha, max atom move = 1 2.94533e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15987 | 0.15987 | 0.15987 | 0.0 | 85.43 Neigh | 0.0048618 | 0.0048618 | 0.0048618 | 0.0 | 2.60 Comm | 0.0053406 | 0.0053406 | 0.0053406 | 0.0 | 2.85 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.10 Other | | 0.01685 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 1731782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731782 -389.56011 -389.56011 135.90845 72.491145 68.138561 267.09566 -389.56011 0 1731800 -389.56059 -389.56059 39.252809 -2.3300997 47.373311 72.715217 -389.56059 0 1731900 -389.56074 -389.56074 1.5011069 1.3696105 1.5245723 1.609138 -389.56074 0 1732000 -389.56074 -389.56074 0.017291526 0.25121052 -0.013275402 -0.18606054 -389.56074 0 1732100 -389.56074 -389.56074 -0.095560036 -0.12419382 -0.057705342 -0.10478095 -389.56074 0 1732200 -389.56074 -389.56074 0.00039888859 0.00070226814 0.00033358232 0.00016081531 -389.56074 0 1732300 -389.56074 -389.56074 -2.6559156e-06 -6.5589006e-06 4.9556341e-06 -6.3644804e-06 -389.56074 0 1732309 -389.56074 -389.56074 9.9259248e-06 1.2109955e-05 1.0715403e-05 6.9524163e-06 -389.56074 0 Loop time of 0.669303 on 1 procs for 527 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 = -389.560109118 -389.560744324 -389.560744324 Force two-norm initial, final = 0.348463 3.35879e-08 Force max component initial, final = 0.321507 1.45797e-08 Final line search alpha, max atom move = 1 1.45797e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57528 | 0.57528 | 0.57528 | 0.0 | 85.95 Neigh | 0.023086 | 0.023086 | 0.023086 | 0.0 | 3.45 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.63 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.09 Other | | 0.05263 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1732309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732309 -389.51773 -389.51773 159.04636 89.28253 68.297781 319.55877 -389.51773 0 1732400 -389.5186 -389.5186 2.1386207 0.61999815 5.0564408 0.73942305 -389.5186 0 1732500 -389.51862 -389.51862 0.065727171 0.15343255 0.011424147 0.032324818 -389.51862 0 1732600 -389.51862 -389.51862 0.0021149609 0.015058328 -0.017114998 0.0084015524 -389.51862 0 1732700 -389.51862 -389.51862 0.00010359352 0.00064392748 -0.00058048008 0.00024733317 -389.51862 0 1732800 -389.51862 -389.51862 -1.2048754e-07 -4.1258976e-07 3.7270676e-07 -3.2157961e-07 -389.51862 0 1732900 -389.51862 -389.51862 -1.2145249e-08 2.261557e-08 -7.3646975e-10 -5.8314847e-08 -389.51862 0 1732941 -389.51862 -389.51862 -7.1539411e-08 -6.2558972e-08 -7.3671859e-08 -7.8387403e-08 -389.51862 0 Loop time of 1.17552 on 1 procs for 632 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.517725183 -389.518618445 -389.518618445 Force two-norm initial, final = 0.413517 1.56642e-10 Force max component initial, final = 0.384729 9.43625e-11 Final line search alpha, max atom move = 1 9.43625e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99447 | 0.99447 | 0.99447 | 0.0 | 84.60 Neigh | 0.069467 | 0.069467 | 0.069467 | 0.0 | 5.91 Comm | 0.019668 | 0.019668 | 0.019668 | 0.0 | 1.67 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.016808 | 0.016808 | 0.016808 | 0.0 | 1.43 Other | | 0.07493 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1732941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732941 -389.47723 -389.47723 165.88979 91.343192 60.30525 346.02094 -389.47723 0 1733000 -389.47822 -389.47822 -1.1475057 1.4280211 4.5958909 -9.466429 -389.47822 0 1733100 -389.47825 -389.47825 0.62272161 1.1847151 1.4169143 -0.7334646 -389.47825 0 1733200 -389.47825 -389.47825 0.35093412 -0.20654099 0.1909679 1.0683755 -389.47825 0 1733300 -389.47825 -389.47825 1.9705023 2.8141215 1.1027376 1.9946477 -389.47825 0 1733400 -389.47825 -389.47825 -0.00081010207 -0.00077676466 -0.0008486037 -0.00080493786 -389.47825 0 1733500 -389.47825 -389.47825 -1.5750238e-07 -4.258026e-06 5.6212489e-06 -1.8357301e-06 -389.47825 0 1733600 -389.47825 -389.47825 5.4138762e-08 1.1162083e-07 -2.1016821e-07 2.6096367e-07 -389.47825 0 1733646 -389.47825 -389.47825 6.5402813e-10 8.9870778e-09 -5.5016806e-09 -1.5233129e-09 -389.47825 0 Loop time of 1.57095 on 1 procs for 705 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.477233069 -389.478252703 -389.478252703 Force two-norm initial, final = 0.442349 1.58297e-11 Force max component initial, final = 0.416684 1.08248e-11 Final line search alpha, max atom move = 1 1.08248e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3693 | 1.3693 | 1.3693 | 0.0 | 87.16 Neigh | 0.051789 | 0.051789 | 0.051789 | 0.0 | 3.30 Comm | 0.023041 | 0.023041 | 0.023041 | 0.0 | 1.47 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.05 Other | | 0.1258 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1733646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733646 -389.44216 -389.44216 159.20769 80.839828 49.364565 347.41866 -389.44216 0 1733700 -389.44304 -389.44304 -14.304922 -13.816775 -15.231513 -13.866479 -389.44304 0 1733800 -389.44315 -389.44315 -0.49912385 -0.34108317 0.4449203 -1.6012087 -389.44315 0 1733900 -389.44315 -389.44315 -0.35919371 -0.55313838 -0.15871187 -0.36573088 -389.44315 0 1734000 -389.44315 -389.44315 -0.1143266 0.04788726 -0.16683003 -0.22403703 -389.44315 0 1734100 -389.44315 -389.44315 -3.6317594e-05 -4.4470826e-05 2.3200492e-05 -8.7682447e-05 -389.44315 0 1734200 -389.44315 -389.44315 -4.4381154e-06 -4.6702626e-06 -3.7419362e-06 -4.9021475e-06 -389.44315 0 1734300 -389.44315 -389.44315 6.6085477e-09 6.1034413e-09 8.1733197e-09 5.5488822e-09 -389.44315 0 1734310 -389.44315 -389.44315 4.1378973e-08 3.4444283e-08 5.8476985e-08 3.1215653e-08 -389.44315 0 Loop time of 1.38782 on 1 procs for 664 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442163734 -389.443146679 -389.443146679 Force two-norm initial, final = 0.438176 9.00895e-11 Force max component initial, final = 0.418471 7.04669e-11 Final line search alpha, max atom move = 1 7.04669e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 89.72 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 1.60 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 1.45 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.09952 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1734310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734310 -389.41481 -389.41481 144.86157 63.352242 40.410789 330.82167 -389.41481 0 1734400 -389.41561 -389.41561 -11.24 -10.149596 -16.684088 -6.886316 -389.41561 0 1734500 -389.41563 -389.41563 -2.0277096 1.5150455 -3.7615891 -3.8365851 -389.41563 0 1734600 -389.41563 -389.41563 -0.89924116 -1.4243876 -2.2231902 0.94985434 -389.41563 0 1734700 -389.41563 -389.41563 0.97499698 0.22392583 0.13629096 2.5647742 -389.41563 0 1734800 -389.41563 -389.41563 0.0059573884 0.021548528 -0.018825472 0.01514911 -389.41563 0 1734900 -389.41563 -389.41563 0.00043647636 0.00092243074 0.00027116054 0.00011583779 -389.41563 0 1734909 -389.41563 -389.41563 0.013119501 0.010288378 0.016135427 0.012934698 -389.41563 0 Loop time of 0.985388 on 1 procs for 599 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 = -389.414806629 -389.415633322 -389.415633322 Force two-norm initial, final = 0.411991 2.79177e-05 Force max component initial, final = 0.39858 1.94482e-05 Final line search alpha, max atom move = 1 1.94482e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82158 | 0.82158 | 0.82158 | 0.0 | 83.38 Neigh | 0.056781 | 0.056781 | 0.056781 | 0.0 | 5.76 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 1.97 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.08683 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 1734909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734909 -389.39635 -389.39635 124.34057 40.270556 34.045656 298.70549 -389.39635 0 1735000 -389.39694 -389.39694 3.5768997 1.9316709 6.6597939 2.1392342 -389.39694 0 1735100 -389.39696 -389.39696 0.21669122 0.33689809 -0.82579575 1.1389713 -389.39696 0 1735200 -389.39696 -389.39696 0.16988743 0.30621934 0.16022749 0.043215459 -389.39696 0 1735300 -389.39696 -389.39696 -0.29554157 -0.50666047 -0.16110585 -0.21885839 -389.39696 0 1735400 -389.39696 -389.39696 0.00074513716 0.00095245587 0.0073402037 -0.0060572481 -389.39696 0 1735500 -389.39696 -389.39696 6.5607179e-06 7.0959961e-06 -1.6327254e-05 2.8913412e-05 -389.39696 0 1735600 -389.39696 -389.39696 -1.0883893e-06 -3.1334454e-07 -1.1666455e-06 -1.7851781e-06 -389.39696 0 1735700 -389.39696 -389.39696 2.3337493e-09 -7.8753911e-09 6.5522956e-08 -5.0646317e-08 -389.39696 0 1735776 -389.39696 -389.39696 1.4964371e-08 -8.9442285e-09 4.0639001e-08 1.3198339e-08 -389.39696 0 Loop time of 1.37337 on 1 procs for 867 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396353109 -389.396957049 -389.396957049 Force two-norm initial, final = 0.367647 5.29966e-11 Force max component initial, final = 0.359971 4.89913e-11 Final line search alpha, max atom move = 1 4.89913e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 89.86 Neigh | 0.036932 | 0.036932 | 0.036932 | 0.0 | 2.69 Comm | 0.026024 | 0.026024 | 0.026024 | 0.0 | 1.89 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.06 Other | | 0.07522 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 1735776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735776 -389.38701 -389.38701 99.106543 13.294719 29.719434 254.30548 -389.38701 0 1735800 -389.38729 -389.38729 55.50556 3.411329 127.43882 35.666525 -389.38729 0 1735900 -389.38739 -389.38739 0.06711032 0.60075668 -0.19737227 -0.20205345 -389.38739 0 1736000 -389.38739 -389.38739 -0.000600601 -0.067240752 0.055648016 0.0097909331 -389.38739 0 1736100 -389.38739 -389.38739 0.0020830141 -0.024951633 0.036137992 -0.0049373172 -389.38739 0 1736200 -389.38739 -389.38739 0.0010277425 0.0016748078 0.00055538624 0.00085303345 -389.38739 0 1736246 -389.38739 -389.38739 4.8564284e-07 5.2946237e-05 -0.00011840059 6.6911284e-05 -389.38739 0 Loop time of 0.706499 on 1 procs for 470 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 = -389.387005403 -389.387389124 -389.387389124 Force two-norm initial, final = 0.310384 1.95648e-07 Force max component initial, final = 0.306527 1.42752e-07 Final line search alpha, max atom move = 1 1.42752e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62442 | 0.62442 | 0.62442 | 0.0 | 88.38 Neigh | 0.026301 | 0.026301 | 0.026301 | 0.0 | 3.72 Comm | 0.013822 | 0.013822 | 0.013822 | 0.0 | 1.96 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.07 Other | | 0.04139 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1736246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736246 -389.38617 -389.38617 71.125343 -15.080398 26.445096 202.01133 -389.38617 0 1736300 -389.38637 -389.38637 19.085626 11.200375 23.812772 22.24373 -389.38637 0 1736400 -389.3864 -389.3864 0.23979273 0.21500821 0.17021248 0.33415749 -389.3864 0 1736500 -389.3864 -389.3864 -0.040084772 -0.067822554 0.014760289 -0.067192053 -389.3864 0 1736600 -389.3864 -389.3864 -1.0495338e-06 1.7285668e-05 4.0672012e-05 -6.1106281e-05 -389.3864 0 1736700 -389.3864 -389.3864 -1.0873421e-07 -1.1142593e-07 -8.1466602e-08 -1.3331009e-07 -389.3864 0 1736741 -389.3864 -389.3864 7.7500047e-09 -6.2134354e-08 2.5874519e-07 -1.7336082e-07 -389.3864 0 Loop time of 1.01768 on 1 procs for 495 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386174392 -389.386397186 -389.386397186 Force two-norm initial, final = 0.24769 3.85633e-10 Force max component initial, final = 0.243535 3.11983e-10 Final line search alpha, max atom move = 1 3.11983e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79099 | 0.79099 | 0.79099 | 0.0 | 77.72 Neigh | 0.074967 | 0.074967 | 0.074967 | 0.0 | 7.37 Comm | 0.014933 | 0.014933 | 0.014933 | 0.0 | 1.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.05 Other | | 0.1362 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1736741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736741 -389.39264 -389.39264 42.778883 -41.885646 23.478848 146.74345 -389.39264 0 1736800 -389.39278 -389.39278 1.6373633 3.7327849 0.4338757 0.74542939 -389.39278 0 1736900 -389.39278 -389.39278 1.0573388 2.4386037 0.12617237 0.60724032 -389.39278 0 1737000 -389.39278 -389.39278 0.73768689 1.6392869 1.1300372 -0.55626349 -389.39278 0 1737100 -389.39279 -389.39279 0.48736402 0.28224612 0.57807451 0.60177145 -389.39279 0 1737200 -389.39279 -389.39279 0.00039126088 -0.0015598675 -0.00063637814 0.0033700283 -389.39279 0 1737300 -389.39279 -389.39279 2.6522225e-05 1.3577207e-05 2.3166856e-05 4.2822612e-05 -389.39279 0 1737400 -389.39279 -389.39279 6.1038507e-07 7.359694e-07 6.8264966e-07 4.1253614e-07 -389.39279 0 1737492 -389.39279 -389.39279 -2.2506295e-08 -1.9632635e-08 -2.7986173e-08 -1.9900076e-08 -389.39279 0 Loop time of 1.04312 on 1 procs for 751 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392644342 -389.392785497 -389.392785497 Force two-norm initial, final = 0.18881 4.81288e-11 Force max component initial, final = 0.176927 3.37453e-11 Final line search alpha, max atom move = 1 3.37453e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92193 | 0.92193 | 0.92193 | 0.0 | 88.38 Neigh | 0.033413 | 0.033413 | 0.033413 | 0.0 | 3.20 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 2.10 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.08 Other | | 0.06493 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 1737492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737492 -389.40463 -389.40463 16.624785 -64.30014 20.321017 93.853478 -389.40463 0 1737500 -389.40473 -389.40473 -7.8168023 -5.3576824 -15.098158 -2.9945664 -389.40473 0 1737600 -389.40475 -389.40475 0.054981879 -0.012707206 0.054077734 0.12357511 -389.40475 0 1737681 -389.40475 -389.40475 -0.011725266 -0.0134464 -0.011008695 -0.010720701 -389.40475 0 Loop time of 0.349679 on 1 procs for 189 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404631037 -389.404751217 -389.404751217 Force two-norm initial, final = 0.144379 3.63152e-05 Force max component initial, final = 0.113166 1.62158e-05 Final line search alpha, max atom move = 1 1.62158e-05 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31567 | 0.31567 | 0.31567 | 0.0 | 90.27 Neigh | 0.0092576 | 0.0092576 | 0.0092576 | 0.0 | 2.65 Comm | 0.0063534 | 0.0063534 | 0.0063534 | 0.0 | 1.82 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.01 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.06 Other | | 0.01816 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 1737681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737681 -389.41974 -389.41974 -3.873918 -78.355096 18.766305 47.967036 -389.41974 0 1737700 -389.41985 -389.41985 -0.32880277 -0.43752071 1.6666081 -2.2154957 -389.41985 0 1737800 -389.41986 -389.41986 0.0038835293 -0.043193471 0.07516292 -0.020318861 -389.41986 0 1737900 -389.41986 -389.41986 0.00028842166 0.00034114919 -9.8594102e-05 0.0006227099 -389.41986 0 1738000 -389.41986 -389.41986 8.5662393e-06 8.8413543e-05 1.0676959e-05 -7.3391784e-05 -389.41986 0 1738100 -389.41986 -389.41986 -8.4812417e-07 -1.1904298e-06 -7.7676663e-07 -5.7717604e-07 -389.41986 0 1738200 -389.41986 -389.41986 -3.1813722e-09 1.8221845e-08 1.2951946e-08 -4.0717908e-08 -389.41986 0 1738300 -389.41986 -389.41986 -1.4750789e-08 -2.2853861e-08 -1.3406425e-08 -7.9920809e-09 -389.41986 0 1738309 -389.41986 -389.41986 2.9819771e-09 1.4945744e-08 -4.778552e-09 -1.2212608e-09 -389.41986 0 Loop time of 1.26199 on 1 procs for 628 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419738179 -389.419856842 -389.419856842 Force two-norm initial, final = 0.120035 1.90692e-11 Force max component initial, final = 0.0944807 1.80238e-11 Final line search alpha, max atom move = 1 1.80238e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 86.99 Neigh | 0.014061 | 0.014061 | 0.014061 | 0.0 | 1.11 Comm | 0.017591 | 0.017591 | 0.017591 | 0.0 | 1.39 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.05 Other | | 0.1318 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 1738309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738309 -389.43485 -389.43485 -15.804136 -81.513241 21.219107 12.881725 -389.43485 0 1738400 -389.43496 -389.43496 0.51131783 1.0182451 -0.16821298 0.68392136 -389.43496 0 1738500 -389.43496 -389.43496 0.1049072 0.20878854 -0.00029674325 0.10622979 -389.43496 0 1738600 -389.43496 -389.43496 0.042234778 0.089948561 0.020206702 0.016549071 -389.43496 0 1738700 -389.43496 -389.43496 -3.7892598e-05 -0.00021448745 0.00039459086 -0.0002937812 -389.43496 0 1738800 -389.43496 -389.43496 -1.5484555e-07 -3.2965253e-06 -5.8984286e-06 8.7304173e-06 -389.43496 0 1738865 -389.43496 -389.43496 -3.17006e-07 -1.1579619e-07 -4.8186823e-07 -3.5335357e-07 -389.43496 0 Loop time of 1.23867 on 1 procs for 556 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434854845 -389.434955391 -389.434955391 Force two-norm initial, final = 0.109137 1.73479e-09 Force max component initial, final = 0.098288 5.80982e-10 Final line search alpha, max atom move = 1 5.80982e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 91.06 Neigh | 0.006958 | 0.006958 | 0.006958 | 0.0 | 0.56 Comm | 0.030112 | 0.030112 | 0.030112 | 0.0 | 2.43 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.07288 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1738865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738865 -389.44629 -389.44629 -16.785284 -72.335246 27.605804 -5.626409 -389.44629 0 1738900 -389.44634 -389.44634 1.8061002 1.9652279 0.54745021 2.9056226 -389.44634 0 1739000 -389.44634 -389.44634 0.095342036 0.29716333 0.078347201 -0.089484421 -389.44634 0 1739100 -389.44634 -389.44634 0.10150217 0.035434929 0.074609445 0.19446213 -389.44634 0 1739200 -389.44634 -389.44634 0.032195817 0.042633632 0.041382271 0.012571548 -389.44634 0 1739300 -389.44634 -389.44634 -0.001629739 -0.0022689239 -9.4012223e-05 -0.0025262807 -389.44634 0 1739336 -389.44634 -389.44634 -3.0925477e-06 -3.2048068e-05 2.3018382e-05 -2.4795778e-07 -389.44634 0 Loop time of 0.510436 on 1 procs for 471 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.446287506 -389.446343079 -389.446343079 Force two-norm initial, final = 0.0972154 4.77584e-08 Force max component initial, final = 0.0872189 3.86452e-08 Final line search alpha, max atom move = 1 3.86452e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44545 | 0.44545 | 0.44545 | 0.0 | 87.27 Neigh | 0.003273 | 0.003273 | 0.003273 | 0.0 | 0.64 Comm | 0.014488 | 0.014488 | 0.014488 | 0.0 | 2.84 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.11 Other | | 0.04658 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1739336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739336 -389.45012 -389.45012 -6.4107213 -52.482807 38.073935 -4.8232918 -389.45012 0 1739400 -389.45013 -389.45013 0.13578065 0.16139203 0.11323873 0.13271117 -389.45013 0 1739500 -389.45013 -389.45013 -0.0001027621 -0.0002944108 3.1367137e-06 -1.7012204e-05 -389.45013 0 1739600 -389.45013 -389.45013 -2.76371e-07 -1.6925182e-06 -4.5072234e-07 1.3141275e-06 -389.45013 0 1739685 -389.45013 -389.45013 1.0151342e-08 3.2219106e-08 -6.8148736e-09 5.0497927e-09 -389.45013 0 Loop time of 0.633798 on 1 procs for 349 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450123825 -389.450133364 -389.450133364 Force two-norm initial, final = 0.0788518 6.07623e-11 Force max component initial, final = 0.0632799 3.88501e-11 Final line search alpha, max atom move = 1 3.88501e-11 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56176 | 0.56176 | 0.56176 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010707 | 0.010707 | 0.010707 | 0.0 | 1.69 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.06084 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1739685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739685 -389.44267 -389.44267 13.822375 -26.7037 52.783992 15.386833 -389.44267 0 1739700 -389.44269 -389.44269 9.1201586 14.559209 4.0762001 8.7250665 -389.44269 0 1739800 -389.44269 -389.44269 -0.015341727 -0.017625033 -0.013185939 -0.015214208 -389.44269 0 1739900 -389.44269 -389.44269 6.3688475e-05 -0.00010285549 8.7386833e-05 0.00020653408 -389.44269 0 1740000 -389.44269 -389.44269 5.4079298e-06 1.865148e-05 7.8681862e-07 -3.2145092e-06 -389.44269 0 1740100 -389.44269 -389.44269 3.0991135e-07 2.7879523e-07 5.0697516e-07 1.4396365e-07 -389.44269 0 1740200 -389.44269 -389.44269 -3.3889853e-09 1.222765e-08 7.1798438e-09 -2.957445e-08 -389.44269 0 1740207 -389.44269 -389.44269 1.9037562e-08 1.3476301e-08 1.5804045e-08 2.7832339e-08 -389.44269 0 Loop time of 0.764547 on 1 procs for 522 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442670031 -389.442694578 -389.442694578 Force two-norm initial, final = 0.0754328 4.26921e-11 Force max component initial, final = 0.0636424 3.35583e-11 Final line search alpha, max atom move = 1 3.35583e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62965 | 0.62965 | 0.62965 | 0.0 | 82.36 Neigh | 0.0012751 | 0.0012751 | 0.0012751 | 0.0 | 0.17 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 5.36 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.09 Other | | 0.0918 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 1740207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740207 -389.42097 -389.42097 41.667049 -0.95965478 71.584566 54.376238 -389.42097 0 1740300 -389.42116 -389.42116 0.31485895 1.0762021 0.32980957 -0.46143479 -389.42116 0 1740400 -389.42116 -389.42116 0.51316044 0.65158799 0.34235608 0.54553725 -389.42116 0 1740500 -389.42116 -389.42116 0.1862921 0.36730093 0.60683169 -0.41525632 -389.42116 0 1740600 -389.42116 -389.42116 0.010297623 0.12083817 -0.13481753 0.044872229 -389.42116 0 1740700 -389.42116 -389.42116 0.058653869 0.098378492 0.068638561 0.0089445534 -389.42116 0 1740800 -389.42116 -389.42116 -0.0025412016 0.00045075042 -0.0061882911 -0.0018860642 -389.42116 0 1740819 -389.42116 -389.42116 -9.7105127e-05 -5.3867231e-05 0.0030511088 -0.003288557 -389.42116 0 Loop time of 0.763731 on 1 procs for 612 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420971203 -389.421162554 -389.421162554 Force two-norm initial, final = 0.117975 8.66596e-06 Force max component initial, final = 0.0863125 3.96526e-06 Final line search alpha, max atom move = 1 3.96526e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66516 | 0.66516 | 0.66516 | 0.0 | 87.09 Neigh | 0.0079362 | 0.0079362 | 0.0079362 | 0.0 | 1.04 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 2.76 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.10 Other | | 0.06872 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 1740819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740819 -389.38336 -389.38336 74.097075 17.811752 93.776657 110.70281 -389.38336 0 1740900 -389.38398 -389.38398 -0.012131485 0.46389058 0.6628983 -1.1631833 -389.38398 0 1741000 -389.38398 -389.38398 0.20479156 0.1864776 0.26516649 0.1627306 -389.38398 0 1741100 -389.38398 -389.38398 0.052366553 0.14925921 -0.0096538619 0.017494312 -389.38398 0 1741200 -389.38398 -389.38398 0.0070626047 0.0078510595 0.0019962517 0.011340503 -389.38398 0 1741300 -389.38398 -389.38398 -0.060996327 -0.067325358 -0.053790043 -0.06187358 -389.38398 0 1741400 -389.38398 -389.38398 -0.0015870747 -0.0016363022 -0.0015591319 -0.0015657901 -389.38398 0 1741500 -389.38398 -389.38398 -0.00063265659 -0.00066173027 -0.00061202324 -0.00062421627 -389.38398 0 1741600 -389.38398 -389.38398 -3.817908e-09 -9.7186681e-08 9.9420209e-08 -1.3687252e-08 -389.38398 0 1741691 -389.38398 -389.38398 -8.3529606e-10 -5.3008487e-10 -9.8234673e-10 -9.9345657e-10 -389.38398 0 Loop time of 1.33786 on 1 procs for 872 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383357525 -389.383979778 -389.383979778 Force two-norm initial, final = 0.194209 3.58478e-12 Force max component initial, final = 0.133489 1.19797e-12 Final line search alpha, max atom move = 1 1.19797e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 87.22 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.87 Comm | 0.029201 | 0.029201 | 0.029201 | 0.0 | 2.18 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.08 Other | | 0.1288 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 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 : 1741691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741691 -389.32994 -389.32994 110.56994 28.926796 118.16031 184.62272 -389.32994 0 1741700 -389.33114 -389.33114 -111.8137 -18.965772 -198.1112 -118.36413 -389.33114 0 1741800 -389.33138 -389.33138 2.2572409 2.4536033 1.8729689 2.4451504 -389.33138 0 1741900 -389.33139 -389.33139 0.10967719 0.1750076 0.19794542 -0.043921453 -389.33139 0 1742000 -389.33139 -389.33139 0.26789414 0.27779291 0.38553826 0.14035125 -389.33139 0 1742100 -389.33139 -389.33139 0.0060270826 0.01129206 0.0021046532 0.0046845347 -389.33139 0 1742200 -389.33139 -389.33139 0.01093206 0.013394847 0.0089715605 0.010429772 -389.33139 0 1742300 -389.33139 -389.33139 5.4617117e-06 -2.8508613e-06 1.6609633e-05 2.626363e-06 -389.33139 0 1742400 -389.33139 -389.33139 -4.6090297e-07 -7.134435e-07 -5.80936e-07 -8.8329406e-08 -389.33139 0 1742500 -389.33139 -389.33139 3.1056273e-09 2.6599729e-09 5.724108e-09 9.3280098e-10 -389.33139 0 1742555 -389.33139 -389.33139 8.3487992e-10 2.3310376e-09 1.3835015e-09 -1.2098993e-09 -389.33139 0 Loop time of 1.20781 on 1 procs for 864 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 = -389.329938689 -389.331391378 -389.331391378 Force two-norm initial, final = 0.292184 6.46599e-12 Force max component initial, final = 0.222653 2.8122e-12 Final line search alpha, max atom move = 1 2.8122e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94693 | 0.94693 | 0.94693 | 0.0 | 78.40 Neigh | 0.040587 | 0.040587 | 0.040587 | 0.0 | 3.36 Comm | 0.037662 | 0.037662 | 0.037662 | 0.0 | 3.12 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.1816 | | | 15.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 63 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 : 1742555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742555 -389.26317 -389.26317 158.93071 55.296693 143.74425 277.7512 -389.26317 0 1742600 -389.26592 -389.26592 37.61034 56.222813 35.221565 21.386642 -389.26592 0 1742700 -389.26603 -389.26603 2.2792869 2.0895491 0.33778354 4.4105282 -389.26603 0 1742800 -389.26603 -389.26603 1.619332 0.39129076 3.0332646 1.4334406 -389.26603 0 1742900 -389.26604 -389.26604 0.92691002 1.865205 0.32838222 0.5871428 -389.26604 0 1743000 -389.26604 -389.26604 0.027796719 0.13091337 0.015923179 -0.063446392 -389.26604 0 1743100 -389.26604 -389.26604 0.028139283 0.0096284073 0.0074903328 0.067299109 -389.26604 0 1743200 -389.26604 -389.26604 0.017324181 0.012112532 0.02636584 0.013494171 -389.26604 0 1743300 -389.26604 -389.26604 -0.0001361676 -0.00014043512 -0.00013455054 -0.00013351714 -389.26604 0 1743400 -389.26604 -389.26604 4.4279711e-08 3.9251327e-08 3.3438113e-08 6.0149693e-08 -389.26604 0 1743448 -389.26604 -389.26604 -9.6454553e-09 -1.058993e-08 -9.2456562e-09 -9.1007797e-09 -389.26604 0 Loop time of 1.7563 on 1 procs for 893 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263173741 -389.266038186 -389.266038186 Force two-norm initial, final = 0.414878 2.06536e-11 Force max component initial, final = 0.335037 1.27807e-11 Final line search alpha, max atom move = 1 1.27807e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5667 | 1.5667 | 1.5667 | 0.0 | 89.20 Neigh | 0.03219 | 0.03219 | 0.03219 | 0.0 | 1.83 Comm | 0.027333 | 0.027333 | 0.027333 | 0.0 | 1.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1289 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19479 ave 19479 max 19479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19479 Ave neighs/atom = 167.922 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 : 1743448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743448 -389.1885 -389.1885 217.83711 101.87742 168.09474 383.53916 -389.1885 0 1743500 -389.19329 -389.19329 -0.38377826 -10.789984 9.3748864 0.26376272 -389.19329 0 1743600 -389.19347 -389.19347 0.51380959 1.8959432 -0.45486948 0.10035504 -389.19347 0 1743700 -389.19348 -389.19348 0.92801279 2.8545031 -0.29033456 0.21986984 -389.19348 0 1743800 -389.19348 -389.19348 0.14497427 1.1456683 0.19088428 -0.90162975 -389.19348 0 1743900 -389.19348 -389.19348 0.11730587 0.13366009 -0.12680643 0.34506396 -389.19348 0 1744000 -389.19348 -389.19348 0.083453397 0.011313976 0.19251202 0.046534191 -389.19348 0 1744100 -389.19348 -389.19348 0.2042531 0.2968382 -0.0085253085 0.32444642 -389.19348 0 1744200 -389.19348 -389.19348 0.0090649483 -0.021980305 0.077289781 -0.028114632 -389.19348 0 1744300 -389.19348 -389.19348 1.1984052e-06 -3.2341241e-06 -7.0029494e-05 7.6858833e-05 -389.19348 0 1744400 -389.19348 -389.19348 -1.1301123e-05 1.0562681e-05 -1.9966721e-05 -2.4499331e-05 -389.19348 0 1744500 -389.19348 -389.19348 -9.3007192e-09 -3.5512324e-07 5.0592336e-07 -1.7870228e-07 -389.19348 0 1744535 -389.19348 -389.19348 1.0468027e-07 2.7982504e-07 -1.4714465e-08 4.8930242e-08 -389.19348 0 Loop time of 1.43967 on 1 procs for 1087 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188504246 -389.193481048 -389.193481048 Force two-norm initial, final = 0.55634 3.44686e-10 Force max component initial, final = 0.462797 3.37883e-10 Final line search alpha, max atom move = 1 3.37883e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 83.04 Neigh | 0.03479 | 0.03479 | 0.03479 | 0.0 | 2.42 Comm | 0.069947 | 0.069947 | 0.069947 | 0.0 | 4.86 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.1382 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 78 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 : 1744535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744535 -389.11436 -389.11436 280.70439 164.01508 187.42429 490.6738 -389.11436 0 1744600 -389.12177 -389.12177 4.4476181 5.2090207 4.1613828 3.9724508 -389.12177 0 1744700 -389.12204 -389.12204 1.5993849 -6.1164619 11.137265 -0.22264784 -389.12204 0 1744800 -389.12204 -389.12204 -0.25965968 -0.26259242 -0.24505569 -0.27133093 -389.12204 0 1744900 -389.12204 -389.12204 0.0057505442 0.017397629 0.03799751 -0.038143507 -389.12204 0 1745000 -389.12204 -389.12204 8.4584998e-06 -3.55084e-06 3.6201444e-05 -7.2751044e-06 -389.12204 0 1745100 -389.12204 -389.12204 -1.7597232e-08 5.2922059e-07 -9.9886397e-07 4.1685168e-07 -389.12204 0 1745178 -389.12204 -389.12204 -3.2224546e-09 -5.9214188e-09 -1.9069537e-08 1.5323592e-08 -389.12204 0 Loop time of 0.966413 on 1 procs for 643 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 = -389.114358933 -389.122040866 -389.122040866 Force two-norm initial, final = 0.702957 4.41684e-11 Force max component initial, final = 0.592359 2.30323e-11 Final line search alpha, max atom move = 1 2.30323e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78968 | 0.78968 | 0.78968 | 0.0 | 81.71 Neigh | 0.084124 | 0.084124 | 0.084124 | 0.0 | 8.70 Comm | 0.021161 | 0.021161 | 0.021161 | 0.0 | 2.19 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.06 Other | | 0.07069 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19480 ave 19480 max 19480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19480 Ave neighs/atom = 167.931 Neighbor list builds = 116 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 : 1745178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745178 -389.05104 -389.05104 338.51626 234.65505 197.12051 583.77322 -389.05104 0 1745200 -389.05954 -389.05954 80.944537 84.648074 -53.876107 212.06164 -389.05954 0 1745300 -389.0614 -389.0614 -19.249268 -68.05536 26.013599 -15.706044 -389.0614 0 1745400 -389.06144 -389.06144 -1.0107549 -1.1948876 -1.457853 -0.37952411 -389.06144 0 1745500 -389.06144 -389.06144 -0.38865802 -0.51802168 -0.72869565 0.080743275 -389.06144 0 1745600 -389.06144 -389.06144 -0.29286002 -1.5733162 -0.16423237 0.85896851 -389.06144 0 1745700 -389.06144 -389.06144 -0.09820964 0.055267427 -0.27928653 -0.070609818 -389.06144 0 1745800 -389.06144 -389.06144 -0.0032890392 -0.0038999099 -0.0010403504 -0.0049268575 -389.06144 0 1745900 -389.06144 -389.06144 6.573313e-07 4.3877919e-05 1.8361277e-05 -6.0267201e-05 -389.06144 0 1746000 -389.06144 -389.06144 7.9067373e-09 -2.5760263e-09 4.2134428e-08 -1.583819e-08 -389.06144 0 1746100 -389.06144 -389.06144 -4.3800923e-08 -4.0688421e-08 -2.8127437e-08 -6.2586913e-08 -389.06144 0 1746200 -389.06144 -389.06144 -2.0422674e-09 -1.4048088e-09 -2.9109053e-09 -1.8110882e-09 -389.06144 0 1746211 -389.06144 -389.06144 9.2469517e-10 1.9398264e-10 2.4667095e-09 1.133934e-10 -389.06144 0 Loop time of 1.79116 on 1 procs for 1033 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051040441 -389.061442891 -389.061442891 Force two-norm initial, final = 0.83482 3.11772e-12 Force max component initial, final = 0.70522 2.98199e-12 Final line search alpha, max atom move = 1 2.98199e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5332 | 1.5332 | 1.5332 | 0.0 | 85.60 Neigh | 0.072775 | 0.072775 | 0.072775 | 0.0 | 4.06 Comm | 0.048432 | 0.048432 | 0.048432 | 0.0 | 2.70 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.07 Other | | 0.1353 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 75 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 : 1746211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746211 -389.00793 -389.00793 379.45209 301.66764 192.98705 643.70159 -389.00793 0 1746300 -389.01972 -389.01972 36.931712 2.4358967 47.840233 60.519007 -389.01972 0 1746400 -389.01989 -389.01989 -0.15777206 -1.9158145 0.34205747 1.1004409 -389.01989 0 1746500 -389.01989 -389.01989 0.83365189 0.83851805 1.1890492 0.47338847 -389.01989 0 1746600 -389.0199 -389.0199 0.0010182411 -1.3803021 0.6370394 0.74631747 -389.0199 0 1746700 -389.0199 -389.0199 0.10110393 0.10881903 0.098452475 0.096040287 -389.0199 0 1746800 -389.0199 -389.0199 -0.062508757 -0.0085522916 -0.08217337 -0.096800608 -389.0199 0 1746900 -389.0199 -389.0199 -0.00054695741 -0.013551687 0.00092675594 0.010984059 -389.0199 0 1747000 -389.0199 -389.0199 -3.7019444e-06 1.147734e-05 -7.6965112e-06 -1.4886662e-05 -389.0199 0 1747100 -389.0199 -389.0199 3.4184319e-08 5.2335473e-08 3.7648773e-08 1.256871e-08 -389.0199 0 1747129 -389.0199 -389.0199 -3.0191596e-09 1.9941679e-08 -1.9725239e-08 -9.2739185e-09 -389.0199 0 Loop time of 1.27297 on 1 procs for 918 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007927278 -389.019895563 -389.019895563 Force two-norm initial, final = 0.925714 3.68481e-11 Force max component initial, final = 0.778267 2.4133e-11 Final line search alpha, max atom move = 1 2.4133e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 83.03 Neigh | 0.058026 | 0.058026 | 0.058026 | 0.0 | 4.56 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 3.68 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.09 Other | | 0.1098 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 Neighbor list builds = 100 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 : 1747129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747129 -388.98932 -388.98932 391.86056 348.65107 173.74695 653.18366 -388.98932 0 1747200 -389.0003 -389.0003 4.4118196 -6.7210018 18.180128 1.7763328 -389.0003 0 1747300 -389.0006 -389.0006 -6.0182658 -6.2178973 -3.5749728 -8.2619273 -389.0006 0 1747400 -389.00061 -389.00061 -0.15748096 -0.32916671 -0.57067301 0.42739684 -389.00061 0 1747500 -389.00061 -389.00061 0.064551725 0.071853173 0.04113839 0.080663611 -389.00061 0 1747537 -389.00061 -389.00061 -0.0015543923 -0.0012334923 -0.0012477947 -0.0021818899 -389.00061 0 Loop time of 0.686302 on 1 procs for 408 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 = -388.989322852 -389.000613339 -389.000613339 Force two-norm initial, final = 0.949926 7.9469e-06 Force max component initial, final = 0.790478 2.64058e-06 Final line search alpha, max atom move = 1 2.64058e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53008 | 0.53008 | 0.53008 | 0.0 | 77.24 Neigh | 0.061095 | 0.061095 | 0.061095 | 0.0 | 8.90 Comm | 0.017744 | 0.017744 | 0.017744 | 0.0 | 2.59 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.07 Other | | 0.07681 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19494 ave 19494 max 19494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19494 Ave neighs/atom = 168.052 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 : 1747537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747537 -388.992 -388.992 371.39226 362.66115 143.16909 608.34654 -388.992 0 1747600 -389.00021 -389.00021 4.7872249 -6.4643708 16.376374 4.4496717 -389.00021 0 1747700 -389.00065 -389.00065 4.2023598 3.3352495 2.9651545 6.3066754 -389.00065 0 1747800 -389.00066 -389.00066 1.4528835 1.7729219 2.376776 0.20895258 -389.00066 0 1747900 -389.00067 -389.00067 -5.145692 -4.57989 -5.8041292 -5.0530567 -389.00067 0 1748000 -389.00067 -389.00067 -0.0059353723 0.078941755 -0.052260558 -0.044487314 -389.00067 0 1748100 -389.00067 -389.00067 -0.014735894 -0.01917591 -0.018860422 -0.0061713494 -389.00067 0 1748200 -389.00067 -389.00067 -0.0052680544 -0.0024503985 -0.013835832 0.00048206732 -389.00067 0 1748300 -389.00067 -389.00067 -0.0018525869 -0.001923298 -0.0018306861 -0.0018037767 -389.00067 0 1748400 -389.00067 -389.00067 -3.1053293e-08 -1.6848262e-07 -4.0743464e-08 1.1606621e-07 -389.00067 0 1748500 -389.00067 -389.00067 2.4117505e-09 2.6875144e-09 5.1309072e-09 -5.8316991e-10 -389.00067 0 1748551 -389.00067 -389.00067 -3.4452296e-09 -6.4358268e-09 -8.5098137e-09 4.6099516e-09 -389.00067 0 Loop time of 2.06798 on 1 procs for 1014 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.992002765 -389.000670067 -389.000670067 Force two-norm initial, final = 0.89823 1.41783e-11 Force max component initial, final = 0.736905 1.03184e-11 Final line search alpha, max atom move = 1 1.03184e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 79.84 Neigh | 0.16445 | 0.16445 | 0.16445 | 0.0 | 7.95 Comm | 0.048667 | 0.048667 | 0.048667 | 0.0 | 2.35 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.06 Other | | 0.2023 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19478 ave 19478 max 19478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19478 Ave neighs/atom = 167.914 Neighbor list builds = 129 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748551 -389.00785 -389.00785 324.09554 341.77467 108.01399 522.49795 -389.00785 0 1748600 -389.01283 -389.01283 -19.708814 1.2321187 13.887939 -74.2465 -389.01283 0 1748700 -389.01339 -389.01339 -9.1040671 10.426062 -21.447032 -16.291232 -389.01339 0 1748800 -389.01341 -389.01341 0.59669788 1.3641803 0.52957383 -0.10366055 -389.01341 0 1748900 -389.01341 -389.01341 -0.2485665 0.29299613 -0.087537003 -0.95115863 -389.01341 0 1749000 -389.01342 -389.01342 0.11824603 0.12567372 0.11574539 0.11331898 -389.01342 0 1749100 -389.01342 -389.01342 -0.0005401593 -0.00126384 -0.00083597601 0.00047933813 -389.01342 0 1749200 -389.01342 -389.01342 -6.1146223e-06 -2.7375915e-05 1.9502991e-05 -1.0470943e-05 -389.01342 0 1749300 -389.01342 -389.01342 9.0513769e-08 -1.6764739e-07 4.0617448e-07 3.3014213e-08 -389.01342 0 1749400 -389.01342 -389.01342 1.1508274e-09 -9.3206237e-09 -2.0282536e-09 1.480136e-08 -389.01342 0 1749409 -389.01342 -389.01342 1.2287973e-09 -1.5324341e-09 -7.4536234e-11 5.2933622e-09 -389.01342 0 Loop time of 1.9227 on 1 procs for 858 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007847501 -389.013415275 -389.013415275 Force two-norm initial, final = 0.784906 1.67322e-11 Force max component initial, final = 0.633427 6.41732e-12 Final line search alpha, max atom move = 1 6.41732e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5494 | 1.5494 | 1.5494 | 0.0 | 80.58 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 7.92 Comm | 0.058367 | 0.058367 | 0.058367 | 0.0 | 3.04 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.05 Other | | 0.1617 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749409 -389.02865 -389.02865 259.94853 292.55387 73.464518 413.8272 -389.02865 0 1749500 -389.03164 -389.03164 34.175342 9.9543515 65.334281 27.237393 -389.03164 0 1749600 -389.03172 -389.03172 -0.092087576 -0.05257267 -0.20995945 -0.013730608 -389.03172 0 1749700 -389.03172 -389.03172 0.053810945 0.034156564 0.074905279 0.052370992 -389.03172 0 1749800 -389.03172 -389.03172 0.0064965257 0.0070867638 0.0062583825 0.0061444308 -389.03172 0 1749900 -389.03172 -389.03172 3.8327802e-06 4.1709608e-06 3.4189689e-06 3.9084111e-06 -389.03172 0 1750000 -389.03172 -389.03172 -2.3893788e-09 -3.5032619e-09 -8.4682516e-11 -3.5801919e-09 -389.03172 0 1750027 -389.03172 -389.03172 7.1236496e-09 -4.0569279e-10 1.3058339e-08 8.7183023e-09 -389.03172 0 Loop time of 1.12047 on 1 procs for 618 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028645779 -389.031715836 -389.031715836 Force two-norm initial, final = 0.632828 2.01248e-11 Force max component initial, final = 0.502004 1.5851e-11 Final line search alpha, max atom move = 1 1.5851e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89727 | 0.89727 | 0.89727 | 0.0 | 80.08 Neigh | 0.068952 | 0.068952 | 0.068952 | 0.0 | 6.15 Comm | 0.051184 | 0.051184 | 0.051184 | 0.0 | 4.57 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.06 Other | | 0.1023 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 Neighbor list builds = 78 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 : 1750027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750027 -389.04822 -389.04822 187.46944 225.2944 42.289439 294.82448 -389.04822 0 1750100 -389.04961 -389.04961 -3.4261766 -0.63862749 -8.2826708 -1.3572316 -389.04961 0 1750200 -389.04964 -389.04964 -2.0997947 -4.233041 -1.0398734 -1.0264696 -389.04964 0 1750300 -389.04964 -389.04964 0.23479827 0.07999964 0.40644911 0.21794606 -389.04964 0 1750400 -389.04964 -389.04964 -0.00052287247 0.013170984 -0.0041510275 -0.010588574 -389.04964 0 1750500 -389.04964 -389.04964 -0.0010476648 -0.0011326922 0.0010572051 -0.0030675073 -389.04964 0 1750600 -389.04964 -389.04964 3.7758039e-07 -0.00011558434 3.4585658e-05 8.2131419e-05 -389.04964 0 1750700 -389.04964 -389.04964 3.4316273e-06 1.0469287e-06 1.0068687e-05 -8.2073364e-07 -389.04964 0 1750800 -389.04964 -389.04964 -1.0886279e-07 -1.1450395e-07 -1.1542122e-07 -9.66632e-08 -389.04964 0 1750900 -389.04964 -389.04964 6.2740466e-09 -9.6957248e-09 2.6799754e-08 1.7181105e-09 -389.04964 0 1750960 -389.04964 -389.04964 -1.7961007e-09 -1.9837954e-09 -2.2371951e-09 -1.1673117e-09 -389.04964 0 Loop time of 1.00946 on 1 procs for 933 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048222458 -389.049641067 -389.049641067 Force two-norm initial, final = 0.460813 4.40691e-12 Force max component initial, final = 0.357809 2.71637e-12 Final line search alpha, max atom move = 1 2.71637e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86379 | 0.86379 | 0.86379 | 0.0 | 85.57 Neigh | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.46 Comm | 0.028964 | 0.028964 | 0.028964 | 0.0 | 2.87 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.10 Other | | 0.09071 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1750960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750960 -389.06237 -389.06237 114.59728 150.63231 15.348117 177.8114 -389.06237 0 1751000 -389.06283 -389.06283 1.2167141 3.0338146 0.6078901 0.0084375987 -389.06283 0 1751100 -389.06286 -389.06286 -0.091571881 1.1029285 -0.94097596 -0.43666815 -389.06286 0 1751200 -389.06286 -389.06286 -0.038247443 -0.017105163 -0.078873649 -0.018763517 -389.06286 0 1751300 -389.06286 -389.06286 -0.012599632 -0.010601845 -0.013789652 -0.013407398 -389.06286 0 1751400 -389.06286 -389.06286 1.1696409e-06 1.2689227e-06 1.1095538e-06 1.1304461e-06 -389.06286 0 1751500 -389.06286 -389.06286 3.9464271e-09 1.9149147e-08 -1.6454413e-09 -5.6644244e-09 -389.06286 0 1751538 -389.06286 -389.06286 7.2187269e-09 1.4494318e-08 2.6948963e-09 4.466966e-09 -389.06286 0 Loop time of 1.11844 on 1 procs for 578 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06236884 -389.062863197 -389.062863197 Force two-norm initial, final = 0.287846 1.96797e-11 Force max component initial, final = 0.215864 1.75972e-11 Final line search alpha, max atom move = 1 1.75972e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90752 | 0.90752 | 0.90752 | 0.0 | 81.14 Neigh | 0.057983 | 0.057983 | 0.057983 | 0.0 | 5.18 Comm | 0.044618 | 0.044618 | 0.044618 | 0.0 | 3.99 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.020786 | 0.020786 | 0.020786 | 0.0 | 1.86 Other | | 0.08742 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1751538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751538 -389.06864 -389.06864 45.904551 75.380687 -8.1872162 70.520181 -389.06864 0 1751600 -389.06871 -389.06871 2.0991055 3.5727811 0.74026192 1.9842736 -389.06871 0 1751700 -389.06872 -389.06872 -5.2599072 -6.4993888 -4.2273667 -5.0529661 -389.06872 0 1751800 -389.06872 -389.06872 0.010705779 -0.034817611 0.13419287 -0.067257925 -389.06872 0 1751900 -389.06872 -389.06872 0.00068344031 0.0008439865 4.7680635e-05 0.0011586538 -389.06872 0 1752000 -389.06872 -389.06872 1.0571513e-06 1.1420255e-06 9.5900969e-07 1.0704187e-06 -389.06872 0 1752035 -389.06872 -389.06872 -2.9202591e-09 1.9784912e-08 -3.4794658e-08 6.2489692e-09 -389.06872 0 Loop time of 0.568753 on 1 procs for 497 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068640291 -389.068718571 -389.068718571 Force two-norm initial, final = 0.127252 1.68129e-10 Force max component initial, final = 0.0915289 4.22541e-11 Final line search alpha, max atom move = 1 4.22541e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50155 | 0.50155 | 0.50155 | 0.0 | 88.18 Neigh | 0.007237 | 0.007237 | 0.007237 | 0.0 | 1.27 Comm | 0.014345 | 0.014345 | 0.014345 | 0.0 | 2.52 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04502 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19352 ave 19352 max 19352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19352 Ave neighs/atom = 166.828 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 : 1752035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752035 -389.06602 -389.06602 -20.25039 0.17199009 -30.051398 -30.871762 -389.06602 0 1752100 -389.06604 -389.06604 0.37396828 1.5173429 1.1257131 -1.5211512 -389.06604 0 1752200 -389.06604 -389.06604 -0.048959736 -0.096344908 -0.10619618 0.05566188 -389.06604 0 1752300 -389.06604 -389.06604 -1.8043241e-05 -5.1070806e-05 -5.2578682e-05 4.9519764e-05 -389.06604 0 1752400 -389.06604 -389.06604 -1.5485535e-07 4.9454878e-06 4.7659189e-06 -1.0175973e-05 -389.06604 0 1752500 -389.06604 -389.06604 2.7423801e-08 -5.1217783e-08 6.6015453e-08 6.7473735e-08 -389.06604 0 1752578 -389.06604 -389.06604 1.6651267e-09 6.7288781e-10 -3.7803118e-09 8.1028042e-09 -389.06604 0 Loop time of 0.711831 on 1 procs for 543 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 = -389.066024017 -389.066038953 -389.066038953 Force two-norm initial, final = 0.0530145 1.29293e-11 Force max component initial, final = 0.0374878 9.83925e-12 Final line search alpha, max atom move = 1 9.83925e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62645 | 0.62645 | 0.62645 | 0.0 | 88.01 Neigh | 0.0044773 | 0.0044773 | 0.0044773 | 0.0 | 0.63 Comm | 0.015385 | 0.015385 | 0.015385 | 0.0 | 2.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.08 Other | | 0.06481 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1752578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752578 -389.05479 -389.05479 -85.851458 -74.839599 -51.969905 -130.74487 -389.05479 0 1752600 -389.05501 -389.05501 -11.523722 -8.3569594 -14.431989 -11.782217 -389.05501 0 1752700 -389.05506 -389.05506 -0.99854171 -1.4422998 -0.35512565 -1.1981997 -389.05506 0 1752800 -389.05506 -389.05506 -0.57972199 -0.17925423 -0.50615845 -1.0537533 -389.05506 0 1752900 -389.05506 -389.05506 -0.29373382 -0.17989974 -0.26037314 -0.44092857 -389.05506 0 1753000 -389.05506 -389.05506 4.7523203e-05 0.00040016447 -0.0013792008 0.001121606 -389.05506 0 1753036 -389.05506 -389.05506 0.0049107414 0.005221838 0.0044879664 0.0050224197 -389.05506 0 Loop time of 0.876187 on 1 procs for 458 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.054788383 -389.05505779 -389.05505779 Force two-norm initial, final = 0.196884 1.0357e-05 Force max component initial, final = 0.158759 6.34002e-06 Final line search alpha, max atom move = 1 6.34002e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72146 | 0.72146 | 0.72146 | 0.0 | 82.34 Neigh | 0.038537 | 0.038537 | 0.038537 | 0.0 | 4.40 Comm | 0.026426 | 0.026426 | 0.026426 | 0.0 | 3.02 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.08917 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19353 ave 19353 max 19353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19353 Ave neighs/atom = 166.836 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 : 1753036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753036 -389.03655 -389.03655 -152.93763 -149.54935 -75.674964 -233.58857 -389.03655 0 1753100 -389.03745 -389.03745 -2.2694442 -6.7866864 1.5933677 -1.6150139 -389.03745 0 1753200 -389.03747 -389.03747 -2.1525441 -3.3322908 -0.90453008 -2.2208113 -389.03747 0 1753300 -389.03747 -389.03747 -0.4327143 -0.51215128 -0.41573367 -0.37025796 -389.03747 0 1753400 -389.03747 -389.03747 -0.019754373 -0.038982051 -0.04525464 0.024973571 -389.03747 0 1753500 -389.03747 -389.03747 0.014179588 0.0055733382 0.074397617 -0.037432191 -389.03747 0 1753600 -389.03747 -389.03747 0.03394218 0.0027492281 0.042637428 0.056439884 -389.03747 0 1753686 -389.03747 -389.03747 0.021952262 0.026544578 0.021874027 0.01743818 -389.03747 0 Loop time of 1.46428 on 1 procs for 650 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 = -389.036549325 -389.037467884 -389.037467884 Force two-norm initial, final = 0.35505 4.96979e-05 Force max component initial, final = 0.283601 3.22219e-05 Final line search alpha, max atom move = 1 3.22219e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 81.02 Neigh | 0.058492 | 0.058492 | 0.058492 | 0.0 | 3.99 Comm | 0.062246 | 0.062246 | 0.062246 | 0.0 | 4.25 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.05 Other | | 0.1562 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 1753686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753686 -389.01448 -389.01448 -223.5938 -223.69996 -102.94689 -344.13455 -389.01448 0 1753700 -389.0161 -389.0161 -137.25783 -41.222171 -230.42724 -140.12406 -389.0161 0 1753800 -389.01667 -389.01667 -3.002695 -3.171189 -0.57885402 -5.2580421 -389.01667 0 1753900 -389.01667 -389.01667 1.0193707 1.5106915 1.0651865 0.48223413 -389.01667 0 1754000 -389.01667 -389.01667 0.26213143 0.32923103 0.0082109348 0.44895231 -389.01667 0 1754100 -389.01667 -389.01667 -0.060186267 -0.1805874 -0.074190236 0.074218835 -389.01667 0 1754200 -389.01667 -389.01667 0.0069951711 0.014568477 -0.020238482 0.026655518 -389.01667 0 1754299 -389.01667 -389.01667 -6.1474061e-05 -4.1715894e-05 -0.00085117974 0.00070847345 -389.01667 0 Loop time of 1.34354 on 1 procs for 613 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01448426 -389.016667455 -389.016667455 Force two-norm initial, final = 0.522541 1.38374e-06 Force max component initial, final = 0.417708 1.03265e-06 Final line search alpha, max atom move = 1 1.03265e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 80.06 Neigh | 0.057412 | 0.057412 | 0.057412 | 0.0 | 4.27 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 7.98 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1025 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 1754299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754299 -388.9938 -388.9938 -296.32949 -292.52129 -133.76087 -462.70631 -388.9938 0 1754300 -388.9939 -388.9939 43.708988 47.043617 157.83131 -73.747957 -388.9939 0 1754400 -388.99817 -388.99817 -2.9419559 -0.35254946 -4.092013 -4.3813051 -388.99817 0 1754500 -388.99822 -388.99822 2.9050005 4.7933882 3.6622252 0.25938799 -388.99822 0 1754600 -388.99822 -388.99822 -0.0098841328 0.029296417 -0.10765971 0.04871089 -388.99822 0 1754700 -388.99822 -388.99822 0.047451228 0.058824371 0.041348334 0.04218098 -388.99822 0 1754744 -388.99822 -388.99822 0.00034205383 -0.0034933853 -0.0022464102 0.006765957 -388.99822 0 Loop time of 1.04188 on 1 procs for 445 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993797906 -388.998219286 -388.998219286 Force two-norm initial, final = 0.69608 9.6651e-06 Force max component initial, final = 0.561398 8.20889e-06 Final line search alpha, max atom move = 1 8.20889e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85534 | 0.85534 | 0.85534 | 0.0 | 82.10 Neigh | 0.088276 | 0.088276 | 0.088276 | 0.0 | 8.47 Comm | 0.049261 | 0.049261 | 0.049261 | 0.0 | 4.73 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.05 Other | | 0.04841 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 98 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 : 1754744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754744 -388.98231 -388.98231 -365.42914 -346.0403 -165.94342 -584.30371 -388.98231 0 1754800 -388.98955 -388.98955 -4.9677946 -1.2635116 -6.1548997 -7.4849727 -388.98955 0 1754900 -388.99028 -388.99028 -0.16426394 -0.075384068 0.2423714 -0.65977916 -388.99028 0 1755000 -388.99028 -388.99028 0.33705309 0.9472998 0.52542366 -0.4615642 -388.99028 0 1755100 -388.99028 -388.99028 0.5680335 -0.18716515 -0.44477552 2.3360412 -388.99028 0 1755200 -388.99028 -388.99028 -0.64719219 -0.53498487 -0.76659593 -0.63999578 -388.99028 0 1755300 -388.99028 -388.99028 0.00070591275 0.0025453977 0.00016039794 -0.00058805739 -388.99028 0 1755370 -388.99028 -388.99028 0.0004386925 0.00042128488 0.00020213819 0.00069265444 -388.99028 0 Loop time of 0.846473 on 1 procs for 626 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982312797 -388.990284439 -388.990284439 Force two-norm initial, final = 0.864287 1.0173e-06 Force max component initial, final = 0.708496 8.39873e-07 Final line search alpha, max atom move = 1 8.39873e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69698 | 0.69698 | 0.69698 | 0.0 | 82.34 Neigh | 0.051228 | 0.051228 | 0.051228 | 0.0 | 6.05 Comm | 0.02196 | 0.02196 | 0.02196 | 0.0 | 2.59 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.07542 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 83 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 : 1755370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755370 -388.99055 -388.99055 -425.77298 -376.84222 -197.87317 -702.60354 -388.99055 0 1755400 -389.00041 -389.00041 63.644847 250.60205 -101.38185 41.714341 -389.00041 0 1755500 -389.00301 -389.00301 -8.8628059 -13.279626 -0.26717653 -13.041615 -389.00301 0 1755600 -389.00314 -389.00314 15.883511 19.168023 7.964531 20.517979 -389.00314 0 1755700 -389.00317 -389.00317 -0.88113944 -0.67579145 -0.92580797 -1.0418189 -389.00317 0 1755800 -389.00317 -389.00317 -0.052731981 -0.11885808 -0.086008111 0.046670252 -389.00317 0 1755900 -389.00317 -389.00317 0.011441542 0.0012017842 0.052170616 -0.019047774 -389.00317 0 1756000 -389.00317 -389.00317 -0.00020866001 -3.6187335e-05 -0.00065580818 6.6015486e-05 -389.00317 0 1756100 -389.00317 -389.00317 2.9327421e-06 1.9859284e-06 3.9556968e-06 2.8566011e-06 -389.00317 0 1756200 -389.00317 -389.00317 4.0198535e-07 3.6936593e-07 4.637519e-07 3.7283822e-07 -389.00317 0 1756249 -389.00317 -389.00317 1.9478133e-08 1.3209571e-08 2.2010184e-08 2.3214645e-08 -389.00317 0 Loop time of 1.49759 on 1 procs for 879 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 = -388.99054999 -389.003174739 -389.003174739 Force two-norm initial, final = 1.01698 4.22151e-11 Force max component initial, final = 0.851204 2.81255e-11 Final line search alpha, max atom move = 1 2.81255e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 80.14 Neigh | 0.11354 | 0.11354 | 0.11354 | 0.0 | 7.58 Comm | 0.049946 | 0.049946 | 0.049946 | 0.0 | 3.34 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.07 Other | | 0.1328 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756249 -389.02941 -389.02941 -464.97022 -374.72311 -223.45176 -796.73579 -389.02941 0 1756300 -389.04365 -389.04365 -14.961187 -15.974084 -13.882336 -15.027141 -389.04365 0 1756400 -389.04576 -389.04576 7.5688843 6.3123353 6.270327 10.123991 -389.04576 0 1756500 -389.04577 -389.04577 -0.6151489 -0.59889581 -0.48918761 -0.75736328 -389.04577 0 1756600 -389.04577 -389.04577 -0.31365718 -0.46210235 -0.55139295 0.072523756 -389.04577 0 1756700 -389.04577 -389.04577 0.0041505397 0.0047373871 0.0558424 -0.048128169 -389.04577 0 1756800 -389.04577 -389.04577 0.0033992767 -0.0059119458 0.0033746018 0.012735174 -389.04577 0 1756900 -389.04577 -389.04577 -0.028236921 -0.027840469 -0.035688832 -0.021181462 -389.04577 0 1757000 -389.04577 -389.04577 -9.0543693e-05 -2.6401401e-05 -1.7506465e-05 -0.00022772321 -389.04577 0 1757100 -389.04577 -389.04577 -3.465865e-07 3.8535029e-06 3.7389297e-06 -8.6321921e-06 -389.04577 0 1757200 -389.04577 -389.04577 -3.3566445e-09 -3.4412751e-09 -1.1517974e-08 4.8893157e-09 -389.04577 0 1757298 -389.04577 -389.04577 3.3837564e-09 2.3853408e-09 4.7288516e-09 3.0370766e-09 -389.04577 0 Loop time of 1.33279 on 1 procs for 1049 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.029406997 -389.045770971 -389.045770971 Force two-norm initial, final = 1.12638 8.20147e-12 Force max component initial, final = 0.964165 5.71518e-12 Final line search alpha, max atom move = 1 5.71518e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1134 | 1.1134 | 1.1134 | 0.0 | 83.54 Neigh | 0.039547 | 0.039547 | 0.039547 | 0.0 | 2.97 Comm | 0.046441 | 0.046441 | 0.046441 | 0.0 | 3.48 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.08 Other | | 0.1321 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19463 ave 19463 max 19463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19463 Ave neighs/atom = 167.784 Neighbor list builds = 82 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 : 1757298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757298 -389.10274 -389.10274 -467.54221 -334.14793 -232.82641 -835.65229 -389.10274 0 1757300 -389.10325 -389.10325 -47.287829 -94.455574 -122.76114 75.353223 -389.10325 0 1757400 -389.11877 -389.11877 -23.096807 -24.266704 -26.319219 -18.704498 -389.11877 0 1757500 -389.11923 -389.11923 3.6853959 4.1356095 0.85130924 6.0692689 -389.11923 0 1757600 -389.11923 -389.11923 2.1535143 2.8153885 3.6677209 -0.022566632 -389.11923 0 1757700 -389.11924 -389.11924 -1.9198979 -4.2780363 -2.852849 1.3711916 -389.11924 0 1757800 -389.11924 -389.11924 -0.35267592 0.16662806 -0.44167734 -0.78297849 -389.11924 0 1757900 -389.11924 -389.11924 -0.0084116016 -0.024219039 0.0025294505 -0.0035452162 -389.11924 0 1758000 -389.11924 -389.11924 -0.025700691 -0.035932156 -0.0047716626 -0.036398254 -389.11924 0 1758100 -389.11924 -389.11924 0.00023381215 0.00075856593 0.00054043903 -0.00059756851 -389.11924 0 1758200 -389.11924 -389.11924 -1.5080402e-07 -2.7321052e-07 -1.2651881e-07 -5.2682735e-08 -389.11924 0 1758299 -389.11924 -389.11924 -1.6972831e-07 -5.5982311e-08 -2.1645471e-07 -2.3674792e-07 -389.11924 0 Loop time of 1.25981 on 1 procs for 1001 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.102738763 -389.119237084 -389.119237084 Force two-norm initial, final = 1.1546 3.9386e-10 Force max component initial, final = 1.00999 2.86185e-10 Final line search alpha, max atom move = 1 2.86185e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 82.52 Neigh | 0.062571 | 0.062571 | 0.062571 | 0.0 | 4.97 Comm | 0.034747 | 0.034747 | 0.034747 | 0.0 | 2.76 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.09 Other | | 0.1215 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 129 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758299 -389.20181 -389.20181 -431.96171 -267.74837 -221.36963 -806.76712 -389.20181 0 1758300 -389.20209 -389.20209 125.44644 238.35522 264.44615 -126.46205 -389.20209 0 1758400 -389.21487 -389.21487 -2.9856039 1.3094381 -4.630995 -5.6352549 -389.21487 0 1758500 -389.21517 -389.21517 -0.62299123 -1.8523331 0.43775163 -0.4543922 -389.21517 0 1758600 -389.21517 -389.21517 -1.0156682 -0.8732068 -1.0944723 -1.0793255 -389.21517 0 1758700 -389.21518 -389.21518 0.21964695 1.5521735 -0.99289627 0.099663598 -389.21518 0 1758800 -389.21518 -389.21518 0.21080254 0.090886896 0.40849569 0.13302504 -389.21518 0 1758900 -389.21518 -389.21518 0.019734204 0.0190435 0.026430981 0.01372813 -389.21518 0 1758939 -389.21518 -389.21518 -0.017672804 -0.020886761 -0.0039924447 -0.028139206 -389.21518 0 Loop time of 0.880386 on 1 procs for 640 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20181056 -389.215176867 -389.215176867 Force two-norm initial, final = 1.09231 4.76416e-05 Force max component initial, final = 0.973932 3.3977e-05 Final line search alpha, max atom move = 1 3.3977e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69676 | 0.69676 | 0.69676 | 0.0 | 79.14 Neigh | 0.072361 | 0.072361 | 0.072361 | 0.0 | 8.22 Comm | 0.022894 | 0.022894 | 0.022894 | 0.0 | 2.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.08 Other | | 0.08755 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758939 -389.31105 -389.31105 -373.29096 -199.8624 -193.62183 -726.38865 -389.31105 0 1759000 -389.31955 -389.31955 68.647971 -81.495187 191.13191 96.307191 -389.31955 0 1759100 -389.32037 -389.32037 0.58827636 1.1563275 -1.023825 1.6323266 -389.32037 0 1759200 -389.32038 -389.32038 0.68194806 1.0948691 -0.14739082 1.0983659 -389.32038 0 1759300 -389.32038 -389.32038 -0.032254952 0.3995867 -0.32493942 -0.17141214 -389.32038 0 1759400 -389.32038 -389.32038 -0.51122721 -0.11583514 -1.0161631 -0.40168336 -389.32038 0 1759500 -389.32038 -389.32038 -0.20804534 -0.50449794 0.11176279 -0.23140088 -389.32038 0 1759600 -389.32038 -389.32038 -0.18669218 0.12773443 -0.29447758 -0.3933334 -389.32038 0 1759700 -389.32038 -389.32038 -0.45926536 -0.41253218 -0.49592196 -0.46934194 -389.32038 0 1759800 -389.32038 -389.32038 -0.019646125 -0.061394041 -0.0073306464 0.0097863114 -389.32038 0 1759900 -389.32038 -389.32038 -0.010862472 -0.035583296 -0.0013374335 0.0043333134 -389.32038 0 1760000 -389.32038 -389.32038 -0.00043567082 -0.0044643278 0.019948188 -0.016790873 -389.32038 0 1760100 -389.32038 -389.32038 -5.0771706e-05 0.00053199586 -0.0005438749 -0.00014043607 -389.32038 0 1760200 -389.32038 -389.32038 -7.6158966e-05 -4.1525157e-05 -5.8638683e-05 -0.00012831306 -389.32038 0 1760300 -389.32038 -389.32038 -2.3931644e-10 1.160255e-07 2.7230177e-07 -3.8904522e-07 -389.32038 0 1760400 -389.32038 -389.32038 -5.1007206e-08 -4.1678466e-08 -5.8965826e-08 -5.2377327e-08 -389.32038 0 1760450 -389.32038 -389.32038 -6.7514346e-10 -3.3909296e-09 2.5252286e-10 1.1129764e-09 -389.32038 0 Loop time of 2.30199 on 1 procs for 1511 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 = -389.311047428 -389.320378638 -389.320378638 Force two-norm initial, final = 0.967654 9.81387e-12 Force max component initial, final = 0.876061 4.08563e-12 Final line search alpha, max atom move = 1 4.08563e-12 Iterations, force evaluations = 1511 3022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8936 | 1.8936 | 1.8936 | 0.0 | 82.26 Neigh | 0.071019 | 0.071019 | 0.071019 | 0.0 | 3.09 Comm | 0.061536 | 0.061536 | 0.061536 | 0.0 | 2.67 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.01 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.07 Other | | 0.2738 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19511 ave 19511 max 19511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19511 Ave neighs/atom = 168.198 Neighbor list builds = 110 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760450 -389.41615 -389.41615 -308.44922 -149.12145 -157.22332 -619.00288 -389.41615 0 1760500 -389.42172 -389.42172 -97.248606 -197.57984 8.7596707 -102.92565 -389.42172 0 1760600 -389.42204 -389.42204 -2.5623771 -6.6472662 -0.56671928 -0.47314579 -389.42204 0 1760700 -389.42204 -389.42204 -1.0091792 -1.3806219 -1.2448188 -0.40209704 -389.42204 0 1760800 -389.42204 -389.42204 -0.77687136 -1.113166 -0.60390964 -0.61353845 -389.42204 0 1760838 -389.42204 -389.42204 0.067146188 0.067291257 0.059696087 0.074451219 -389.42204 0 Loop time of 0.784205 on 1 procs for 388 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 = -389.416152139 -389.422041089 -389.422041089 Force two-norm initial, final = 0.815205 0.000166162 Force max component initial, final = 0.746012 8.97479e-05 Final line search alpha, max atom move = 1 8.97479e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65062 | 0.65062 | 0.65062 | 0.0 | 82.97 Neigh | 0.041641 | 0.041641 | 0.041641 | 0.0 | 5.31 Comm | 0.037006 | 0.037006 | 0.037006 | 0.0 | 4.72 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.06 Other | | 0.05437 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 Neighbor list builds = 81 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 : 1760838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760838 -389.50697 -389.50697 -248.3056 -123.70212 -118.10834 -503.10635 -389.50697 0 1760900 -389.51016 -389.51016 -10.141732 -7.9191622 -11.802564 -10.703468 -389.51016 0 1761000 -389.51037 -389.51037 1.1096378 2.37935 0.845154 0.10440949 -389.51037 0 1761100 -389.51038 -389.51038 0.59884326 1.0219296 0.57208322 0.2025169 -389.51038 0 1761200 -389.51038 -389.51038 1.3552546 0.65263971 4.1752305 -0.76210631 -389.51038 0 1761300 -389.51038 -389.51038 -0.43203494 -0.16711136 -0.34110063 -0.78789284 -389.51038 0 1761400 -389.51038 -389.51038 -0.035617926 -0.02683497 -0.012596737 -0.067422072 -389.51038 0 1761500 -389.51038 -389.51038 -0.036980549 -0.02505826 -0.047958421 -0.037924965 -389.51038 0 1761600 -389.51038 -389.51038 0.0007718813 0.00048563074 0.00074494894 0.0010850642 -389.51038 0 1761700 -389.51038 -389.51038 1.3223782e-05 1.3895539e-05 1.4821028e-05 1.095478e-05 -389.51038 0 1761800 -389.51038 -389.51038 1.8584182e-09 4.481416e-09 -1.3811819e-10 1.2319568e-09 -389.51038 0 1761831 -389.51038 -389.51038 -6.1976823e-09 -7.064464e-09 3.1959653e-09 -1.4724548e-08 -389.51038 0 Loop time of 1.31539 on 1 procs for 993 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.506972469 -389.51037871 -389.51037871 Force two-norm initial, final = 0.659061 2.28307e-11 Force max component initial, final = 0.606019 1.77399e-11 Final line search alpha, max atom move = 1 1.77399e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0667 | 1.0667 | 1.0667 | 0.0 | 81.10 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 8.33 Comm | 0.031041 | 0.031041 | 0.031041 | 0.0 | 2.36 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.08 Other | | 0.1068 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19495 ave 19495 max 19495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19495 Ave neighs/atom = 168.06 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 : 1761831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761831 -389.57739 -389.57739 -191.05937 -113.81374 -79.178287 -380.18607 -389.57739 0 1761900 -389.57907 -389.57907 9.187261 3.2417598 2.6284682 21.691555 -389.57907 0 1762000 -389.57912 -389.57912 0.46120304 0.50843162 0.39316267 0.48201482 -389.57912 0 1762100 -389.57912 -389.57912 0.014828659 0.062870496 -0.11665979 0.098275267 -389.57912 0 1762200 -389.57912 -389.57912 0.0055118916 0.035721752 -0.019250973 6.4895269e-05 -389.57912 0 1762300 -389.57912 -389.57912 8.8031163e-07 -8.5755667e-06 -1.8792326e-05 3.0008827e-05 -389.57912 0 1762400 -389.57912 -389.57912 -2.8838625e-07 -3.0940713e-07 -3.1378029e-07 -2.4197134e-07 -389.57912 0 1762482 -389.57912 -389.57912 -1.9354869e-08 -3.4520837e-08 -3.2132107e-08 8.588337e-09 -389.57912 0 Loop time of 0.98645 on 1 procs for 651 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 = -389.577390962 -389.579118503 -389.579118503 Force two-norm initial, final = 0.500415 5.80841e-11 Force max component initial, final = 0.457782 4.15522e-11 Final line search alpha, max atom move = 1 4.15522e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84633 | 0.84633 | 0.84633 | 0.0 | 85.80 Neigh | 0.039154 | 0.039154 | 0.039154 | 0.0 | 3.97 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 2.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.07991 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19543 ave 19543 max 19543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19543 Ave neighs/atom = 168.474 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 : 1762482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762482 -389.62425 -389.62425 -127.95636 -92.785829 -41.381838 -249.70141 -389.62425 0 1762500 -389.62482 -389.62482 -0.31976434 4.6743164 -30.721428 25.087819 -389.62482 0 1762600 -389.62493 -389.62493 -0.98264461 1.0240978 -2.6847223 -1.2873093 -389.62493 0 1762700 -389.62493 -389.62493 -0.0098356628 -0.023421808 -0.0048256032 -0.001259577 -389.62493 0 1762800 -389.62493 -389.62493 0.00040722922 -0.00090480719 0.00090076051 0.0012257344 -389.62493 0 1762900 -389.62493 -389.62493 3.6366214e-07 -2.5260408e-05 -4.0440664e-05 6.6792058e-05 -389.62493 0 1763000 -389.62493 -389.62493 9.701212e-09 -8.5850618e-08 1.2760177e-07 -1.2647518e-08 -389.62493 0 1763008 -389.62493 -389.62493 -4.9078137e-09 -3.2988794e-09 -5.5458647e-09 -5.8786969e-09 -389.62493 0 Loop time of 0.953037 on 1 procs for 526 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624253247 -389.624934185 -389.624934185 Force two-norm initial, final = 0.332417 1.60208e-11 Force max component initial, final = 0.300585 7.07724e-12 Final line search alpha, max atom move = 1 7.07724e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83673 | 0.83673 | 0.83673 | 0.0 | 87.80 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 2.55 Comm | 0.032819 | 0.032819 | 0.032819 | 0.0 | 3.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.06 Other | | 0.05851 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19599 ave 19599 max 19599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19599 Ave neighs/atom = 168.957 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 : 1763008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763008 -389.647 -389.647 -62.735283 -60.041925 -6.9824736 -121.18145 -389.647 0 1763100 -389.64715 -389.64715 -0.17428895 -0.47985622 -0.33139041 0.28837979 -389.64715 0 1763200 -389.64715 -389.64715 -0.06308533 -0.0009964992 -0.049492979 -0.13876651 -389.64715 0 1763300 -389.64715 -389.64715 -0.13010808 -0.15965086 -0.011380368 -0.21929301 -389.64715 0 1763400 -389.64715 -389.64715 -0.036384797 -0.044937059 -0.030529881 -0.033687451 -389.64715 0 1763500 -389.64715 -389.64715 -0.00082318216 -0.00099974817 -0.0006586108 -0.0008111875 -389.64715 0 1763600 -389.64715 -389.64715 -1.7730838e-05 9.9499165e-06 -3.318712e-05 -2.9955311e-05 -389.64715 0 1763700 -389.64715 -389.64715 -1.0740328e-08 -5.5355164e-08 5.311853e-08 -2.9984349e-08 -389.64715 0 1763791 -389.64715 -389.64715 6.5833404e-08 1.1985366e-07 4.0208406e-08 3.7438145e-08 -389.64715 0 Loop time of 0.880148 on 1 procs for 783 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.646996435 -389.647147377 -389.647147377 Force two-norm initial, final = 0.166433 1.6022e-10 Force max component initial, final = 0.145851 1.44244e-10 Final line search alpha, max atom move = 1 1.44244e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78089 | 0.78089 | 0.78089 | 0.0 | 88.72 Neigh | 0.0085878 | 0.0085878 | 0.0085878 | 0.0 | 0.98 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 2.48 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.09 Other | | 0.06795 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19607 ave 19607 max 19607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19607 Ave neighs/atom = 169.026 Neighbor list builds = 19 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 : 1763791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763791 -389.64746 -389.64746 -0.70060858 -22.957743 22.209014 -1.3530964 -389.64746 0 1763800 -389.64746 -389.64746 -0.15528536 -0.10594459 -0.27254414 -0.087367355 -389.64746 0 1763900 -389.64746 -389.64746 -0.0010865245 -0.00095687866 -0.0011612327 -0.0011414622 -389.64746 0 1764000 -389.64746 -389.64746 -5.4145373e-05 -4.7665205e-05 -5.4226753e-05 -6.0544162e-05 -389.64746 0 1764100 -389.64746 -389.64746 4.2973711e-09 2.4942196e-09 -1.9913548e-08 3.0311441e-08 -389.64746 0 1764176 -389.64746 -389.64746 4.0414044e-10 5.1902275e-09 3.8726348e-09 -7.8504409e-09 -389.64746 0 Loop time of 0.387538 on 1 procs for 385 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 = -389.647456449 -389.64745748 -389.64745748 Force two-norm initial, final = 0.0384788 1.35248e-11 Force max component initial, final = 0.0276291 9.44783e-12 Final line search alpha, max atom move = 1 9.44783e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34119 | 0.34119 | 0.34119 | 0.0 | 88.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010827 | 0.010827 | 0.010827 | 0.0 | 2.79 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.10 Other | | 0.03504 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 1764176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764176 -389.62934 -389.62934 54.883872 13.854229 44.985454 105.81193 -389.62934 0 1764200 -389.62943 -389.62943 17.380895 9.3616555 25.933995 16.847035 -389.62943 0 1764300 -389.62944 -389.62944 0.0010339321 0.18479503 -0.076826093 -0.10486714 -389.62944 0 1764400 -389.62944 -389.62944 0.014055614 0.011784083 0.017231145 0.013151613 -389.62944 0 1764500 -389.62944 -389.62944 0.0039678786 0.0043193544 0.0034509959 0.0041332855 -389.62944 0 1764600 -389.62944 -389.62944 -1.3431224e-08 -4.5522032e-07 -1.8644566e-07 6.0137231e-07 -389.62944 0 1764700 -389.62944 -389.62944 1.5885414e-08 2.4387211e-08 1.3483984e-08 9.7850458e-09 -389.62944 0 1764742 -389.62944 -389.62944 -1.0041057e-09 9.7584928e-10 -1.9979024e-09 -1.9902641e-09 -389.62944 0 Loop time of 0.968892 on 1 procs for 566 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.629339126 -389.62944321 -389.62944321 Force two-norm initial, final = 0.141924 9.53021e-12 Force max component initial, final = 0.127342 2.40459e-12 Final line search alpha, max atom move = 1 2.40459e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8229 | 0.8229 | 0.8229 | 0.0 | 84.93 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 3.08 Comm | 0.015981 | 0.015981 | 0.015981 | 0.0 | 1.65 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.09954 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 30 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 : 1764742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764742 -389.5976 -389.5976 101.70065 47.113547 60.553303 197.43508 -389.5976 0 1764800 -389.59794 -389.59794 20.413666 16.584325 34.658377 9.9982971 -389.59794 0 1764900 -389.59795 -389.59795 -2.0226257 -2.7413782 -0.059141985 -3.2673568 -389.59795 0 1765000 -389.59795 -389.59795 -1.1860529 -2.2445456 -1.248488 -0.065125181 -389.59795 0 1765100 -389.59795 -389.59795 0.14383395 -0.38076072 -0.14682736 0.95908992 -389.59795 0 1765200 -389.59795 -389.59795 -0.0093626494 -0.00081593918 -0.038293695 0.011021686 -389.59795 0 1765300 -389.59795 -389.59795 0.00013864273 0.00028020387 -0.00056217534 0.00069789966 -389.59795 0 1765400 -389.59795 -389.59795 9.7931615e-08 1.8920099e-07 1.194631e-06 -1.0900371e-06 -389.59795 0 1765483 -389.59795 -389.59795 3.3327857e-09 4.1349488e-08 -9.5257528e-09 -2.1825379e-08 -389.59795 0 Loop time of 0.869052 on 1 procs for 741 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597601115 -389.597953952 -389.597953952 Force two-norm initial, final = 0.259336 7.69253e-11 Force max component initial, final = 0.237625 4.97745e-11 Final line search alpha, max atom move = 1 4.97745e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73734 | 0.73734 | 0.73734 | 0.0 | 84.84 Neigh | 0.016702 | 0.016702 | 0.016702 | 0.0 | 1.92 Comm | 0.021309 | 0.021309 | 0.021309 | 0.0 | 2.45 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.08 Other | | 0.09283 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 Neighbor list builds = 38 Dangerous builds = 28 All done Total wall time: 0:32:41 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.0148 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.8061 666.85015 666.85015 3975.718 -388.82662 0 100 -389.44097 -389.44097 -126.51214 282.7921 281.47039 -943.79892 -389.44097 0 200 -389.46455 -389.46455 -82.767256 -188.19474 24.144928 -84.251955 -389.46455 0 300 -389.46824 -389.46824 -2.2578291 -10.241398 3.8149118 -0.34700114 -389.46824 0 400 -389.46889 -389.46889 8.579359 8.9587578 8.3032914 8.4760279 -389.46889 0 500 -389.4689 -389.4689 0.60725418 0.61687558 0.64199029 0.56289667 -389.4689 0 600 -389.4689 -389.4689 0.022312533 -0.049370485 0.20965878 -0.093350696 -389.4689 0 700 -389.4689 -389.4689 1.2154096e-05 3.1843992e-05 4.1851174e-05 -3.7232877e-05 -389.4689 0 800 -389.4689 -389.4689 3.9888492e-08 -1.4174238e-07 2.7191305e-07 -1.0505199e-08 -389.4689 0 892 -389.4689 -389.4689 -1.0191093e-09 -1.5879125e-09 -2.3151577e-09 8.4574232e-10 -389.4689 0 Loop time of 2.00991 on 1 procs for 892 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826622626 -389.468901639 -389.468901639 Force two-norm initial, final = 5.31478 5.05301e-12 Force max component initial, final = 4.78044 2.79727e-12 Final line search alpha, max atom move = 1 2.79727e-12 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 75.18 Neigh | 0.17716 | 0.17716 | 0.17716 | 0.0 | 8.81 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 5.81 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2048 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 265 Dangerous builds = 184 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -389.20713 -389.20713 -1081.236 -902.48929 -882.71851 -1458.5003 -389.20713 0 900 -389.44327 -389.44327 -1116.8743 -2968.4265 -2347.2031 1965.0066 -389.44327 0 1000 -389.62769 -389.62769 171.62763 2.0142921 227.83065 285.03796 -389.62769 0 1100 -389.64313 -389.64313 -140.38592 -78.707098 -49.424375 -293.02628 -389.64313 0 1200 -389.64915 -389.64915 -28.49145 -30.023667 -31.122501 -24.328182 -389.64915 0 1300 -389.64978 -389.64978 -1.616283 -0.6776283 -2.6184812 -1.5527395 -389.64978 0 1400 -389.64985 -389.64985 2.102509 -1.0983052 2.1828252 5.2230071 -389.64985 0 1500 -389.64985 -389.64985 1.3704172 2.4929821 1.7621724 -0.14390302 -389.64985 0 1600 -389.64985 -389.64985 1.8797745 3.3260591 0.66008009 1.6531842 -389.64985 0 1700 -389.64985 -389.64985 1.3681029 2.8015924 0.069697428 1.233019 -389.64985 0 1800 -389.64985 -389.64985 0.56240287 0.54660992 1.2424157 -0.101817 -389.64985 0 1900 -389.64985 -389.64985 0.38380132 0.21782182 0.39186604 0.54171611 -389.64985 0 2000 -389.64986 -389.64986 0.25853578 0.78921247 -1.0323994 1.0187942 -389.64986 0 2100 -389.64986 -389.64986 1.9156984 1.5175593 1.6930747 2.5364612 -389.64986 0 2200 -389.64986 -389.64986 0.069070596 0.083928608 -0.20264184 0.32592502 -389.64986 0 2300 -389.64986 -389.64986 -0.014862276 0.033500713 -0.04158287 -0.036504672 -389.64986 0 2400 -389.64986 -389.64986 -0.1218401 -0.14014302 -0.11483974 -0.11053754 -389.64986 0 2500 -389.64986 -389.64986 -0.0021896182 -0.0023071848 -0.0019107169 -0.0023509528 -389.64986 0 2600 -389.64986 -389.64986 -4.3937807e-05 2.4554245e-05 -0.0002994481 0.00014308044 -389.64986 0 2700 -389.64986 -389.64986 -1.8581239e-06 -3.2745028e-06 -2.640909e-06 3.4104007e-07 -389.64986 0 2800 -389.64986 -389.64986 1.5668042e-06 1.3873784e-06 1.3967085e-06 1.9163257e-06 -389.64986 0 2900 -389.64986 -389.64986 2.0937878e-08 -5.2303547e-08 -3.1553434e-07 4.3065152e-07 -389.64986 0 2959 -389.64986 -389.64986 -6.5766917e-10 9.3666074e-10 9.2629678e-09 -1.2172636e-08 -389.64986 0 Loop time of 4.15283 on 1 procs for 2067 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207125233 -389.649856397 -389.649856397 Force two-norm initial, final = 2.49453 4.70716e-11 Force max component initial, final = 1.76162 1.46995e-11 Final line search alpha, max atom move = 1 1.46995e-11 Iterations, force evaluations = 2067 4133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4048 | 3.4048 | 3.4048 | 0.0 | 81.99 Neigh | 0.26254 | 0.26254 | 0.26254 | 0.0 | 6.32 Comm | 0.12979 | 0.12979 | 0.12979 | 0.0 | 3.13 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3553 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 267 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959 -389.64959 -389.64959 0.78718908 -3.2208305 4.0683846 1.5140131 -389.64959 0 3000 -389.64959 -389.64959 -0.00065287017 -0.0096959897 0.012677885 -0.0049405055 -389.64959 0 3100 -389.64959 -389.64959 -3.1791296e-05 -1.9871258e-05 -3.7785383e-05 -3.7717248e-05 -389.64959 0 3200 -389.64959 -389.64959 -1.1895228e-06 -1.4850479e-06 -1.0028462e-06 -1.0806742e-06 -389.64959 0 3300 -389.64959 -389.64959 -8.3739e-09 -1.6606624e-08 -6.9784239e-09 -1.5366525e-09 -389.64959 0 3359 -389.64959 -389.64959 -5.9942154e-10 -5.3800076e-10 -1.3535037e-09 9.3239819e-11 -389.64959 0 Loop time of 0.848966 on 1 procs for 400 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.649586717 -389.649586765 -389.649586765 Force two-norm initial, final = 0.00651749 1.92399e-12 Force max component initial, final = 0.00489616 1.62889e-12 Final line search alpha, max atom move = 1 1.62889e-12 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74681 | 0.74681 | 0.74681 | 0.0 | 87.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 2.78 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.07802 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 3359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3359 -389.64879 -389.64879 2.3412016 -2.185164 4.706863 4.5019059 -389.64879 0 3400 -389.64879 -389.64879 0.61802852 0.7058371 0.56613682 0.58211165 -389.64879 0 3450 -389.64879 -389.64879 0.0024255706 -0.0180049 0.021161201 0.00412041 -389.64879 0 Loop time of 0.166841 on 1 procs for 91 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.648788856 -389.648789072 -389.648789072 Force two-norm initial, final = 0.00835207 3.4157e-05 Force max component initial, final = 0.00566455 2.54668e-05 Final line search alpha, max atom move = 1 2.54668e-05 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15594 | 0.15594 | 0.15594 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025265 | 0.0025265 | 0.0025265 | 0.0 | 1.51 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.06 Other | | 0.008266 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 3450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3450 -389.64748 -389.64748 3.8682632 -1.1713658 5.3389091 7.4372463 -389.64748 0 3500 -389.64748 -389.64748 -0.24817925 -0.20518708 -0.39248215 -0.14686852 -389.64748 0 3600 -389.64748 -389.64748 -0.058562837 -0.078117237 -0.095967166 -0.0016041091 -389.64748 0 3700 -389.64748 -389.64748 -0.024369367 -0.057538606 -0.040576981 0.025007486 -389.64748 0 3800 -389.64748 -389.64748 -0.0036767476 -0.0086590866 -0.0032223782 0.000851222 -389.64748 0 3900 -389.64748 -389.64748 -3.0590193e-06 -7.4340951e-06 1.1843737e-06 -2.9273365e-06 -389.64748 0 4000 -389.64748 -389.64748 -2.8754329e-08 -5.7680054e-08 -1.9094724e-08 -9.4882086e-09 -389.64748 0 4066 -389.64748 -389.64748 -1.3577385e-09 -1.5508136e-09 -2.1791671e-09 -3.4323483e-10 -389.64748 0 Loop time of 0.925178 on 1 procs for 616 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 = -389.647480366 -389.647480909 -389.647480909 Force two-norm initial, final = 0.0112758 4.97745e-12 Force max component initial, final = 0.00895051 2.62257e-12 Final line search alpha, max atom move = 1 2.62257e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79672 | 0.79672 | 0.79672 | 0.0 | 86.12 Neigh | 0.017566 | 0.017566 | 0.017566 | 0.0 | 1.90 Comm | 0.047399 | 0.047399 | 0.047399 | 0.0 | 5.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.08 Other | | 0.06268 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4066 -389.64568 -389.64568 5.3605006 -0.1274785 5.900109 10.308871 -389.64568 0 4100 -389.64568 -389.64568 1.2754638 1.9707834 0.6000936 1.2555144 -389.64568 0 4200 -389.64568 -389.64568 0.16855169 0.38909182 0.038839866 0.077723399 -389.64568 0 4300 -389.64568 -389.64568 0.0088040666 0.024515048 -0.0061696324 0.0080667839 -389.64568 0 4356 -389.64568 -389.64568 0.0079558673 0.03414295 -0.005241533 -0.0050338153 -389.64568 0 Loop time of 0.584285 on 1 procs for 290 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.645679836 -389.645680852 -389.645680852 Force two-norm initial, final = 0.0145428 4.38864e-05 Force max component initial, final = 0.0124065 4.10908e-05 Final line search alpha, max atom move = 1 4.10908e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50387 | 0.50387 | 0.50387 | 0.0 | 86.24 Neigh | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.13 Comm | 0.024084 | 0.024084 | 0.024084 | 0.0 | 4.12 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.05 Other | | 0.0552 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4356 -389.64341 -389.64341 6.8292547 0.92281203 6.4484883 13.116464 -389.64341 0 4400 -389.64341 -389.64341 0.67144395 0.3650684 -0.60456697 2.2538304 -389.64341 0 4500 -389.64341 -389.64341 0.061948693 0.0065207696 0.1579766 0.021348713 -389.64341 0 4600 -389.64341 -389.64341 -0.00080877406 0.0075454127 -0.014955721 0.0049839858 -389.64341 0 4662 -389.64341 -389.64341 0.0011847946 -0.0060985439 0.0075400404 0.0021128873 -389.64341 0 Loop time of 0.412906 on 1 procs for 306 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.643406755 -389.643408386 -389.643408386 Force two-norm initial, final = 0.0179446 1.30186e-05 Force max component initial, final = 0.0157855 9.07438e-06 Final line search alpha, max atom move = 1 9.07438e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37105 | 0.37105 | 0.37105 | 0.0 | 89.86 Neigh | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.30 Comm | 0.0094428 | 0.0094428 | 0.0094428 | 0.0 | 2.29 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.08 Other | | 0.03079 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4662 -389.64068 -389.64068 8.248583 1.8876112 6.985424 15.872714 -389.64068 0 4700 -389.64068 -389.64068 0.032314681 0.014661035 0.038943745 0.043339262 -389.64068 0 4800 -389.64068 -389.64068 0.042978413 0.020539618 0.11384066 -0.0054450427 -389.64068 0 4900 -389.64068 -389.64068 0.00022569105 -0.00055287495 0.00096876181 0.00026118631 -389.64068 0 4965 -389.64068 -389.64068 -0.00013940028 -0.0001235302 -0.0001516922 -0.00014297842 -389.64068 0 Loop time of 0.46993 on 1 procs for 303 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.64068148 -389.640683832 -389.640683832 Force two-norm initial, final = 0.0213809 3.10465e-07 Force max component initial, final = 0.0191027 1.82563e-07 Final line search alpha, max atom move = 1 1.82563e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38653 | 0.38653 | 0.38653 | 0.0 | 82.25 Neigh | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.55 Comm | 0.0089557 | 0.0089557 | 0.0089557 | 0.0 | 1.91 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.012558 | 0.012558 | 0.012558 | 0.0 | 2.67 Other | | 0.05923 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 4965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4965 -389.63753 -389.63753 9.6385778 2.8853494 7.4722267 18.558157 -389.63753 0 5000 -389.63753 -389.63753 -0.17398692 -0.18223193 -0.18785374 -0.15187508 -389.63753 0 5100 -389.63753 -389.63753 -0.21726024 -0.1144066 -0.48388526 -0.053488865 -389.63753 0 5200 -389.63753 -389.63753 -0.021060401 -0.033142533 -0.021529085 -0.0085095849 -389.63753 0 5300 -389.63753 -389.63753 -0.01133122 -0.017124341 -0.019808079 0.0029387609 -389.63753 0 5400 -389.63753 -389.63753 0.0018935344 0.003455924 -0.00051014146 0.0027348207 -389.63753 0 5500 -389.63753 -389.63753 -1.123617e-06 -1.3314463e-06 -1.1803608e-06 -8.5904378e-07 -389.63753 0 5587 -389.63753 -389.63753 -2.6535353e-09 -4.5596359e-10 -5.895312e-10 -6.9151111e-09 -389.63753 0 Loop time of 0.993208 on 1 procs for 622 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 = -389.637525082 -389.637528276 -389.637528276 Force two-norm initial, final = 0.0247758 1.95049e-11 Force max component initial, final = 0.0223349 8.32234e-12 Final line search alpha, max atom move = 1 8.32234e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86703 | 0.86703 | 0.86703 | 0.0 | 87.30 Neigh | 0.00249 | 0.00249 | 0.00249 | 0.0 | 0.25 Comm | 0.030654 | 0.030654 | 0.030654 | 0.0 | 3.09 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.09227 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 5587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5587 -389.63396 -389.63396 10.99135 3.8609092 7.9363039 21.176837 -389.63396 0 5600 -389.63396 -389.63396 -0.6946814 0.028679677 2.1243518 -4.2370757 -389.63396 0 5700 -389.63396 -389.63396 0.072229003 0.11132556 -0.12808351 0.23344496 -389.63396 0 5800 -389.63396 -389.63396 0.045000228 0.0092830788 0.10900223 0.016715377 -389.63396 0 5900 -389.63396 -389.63396 0.19089702 0.17186898 0.22972014 0.17110192 -389.63396 0 6000 -389.63396 -389.63396 0.036166345 0.039020851 0.034427735 0.035050447 -389.63396 0 6100 -389.63396 -389.63396 0.0012148029 0.0015603693 0.0011586804 0.00092535893 -389.63396 0 6200 -389.63396 -389.63396 3.2730001e-06 1.5717207e-05 1.1086853e-06 -7.0068915e-06 -389.63396 0 6209 -389.63396 -389.63396 3.7361745e-06 3.507988e-06 9.6032426e-06 -1.9027071e-06 -389.63396 0 Loop time of 0.783166 on 1 procs for 622 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.633959346 -389.63396348 -389.63396348 Force two-norm initial, final = 0.0281189 1.26076e-08 Force max component initial, final = 0.0254868 1.15579e-08 Final line search alpha, max atom move = 1 1.15579e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69719 | 0.69719 | 0.69719 | 0.0 | 89.02 Neigh | 0.0044839 | 0.0044839 | 0.0044839 | 0.0 | 0.57 Comm | 0.018919 | 0.018919 | 0.018919 | 0.0 | 2.42 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.08 Other | | 0.06178 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6209 -389.63001 -389.63001 12.304262 4.817587 8.3692397 23.725958 -389.63001 0 6300 -389.63001 -389.63001 -0.68644825 -0.56592882 -0.75573063 -0.73768529 -389.63001 0 6400 -389.63001 -389.63001 -0.017028309 -0.024657947 -0.019405434 -0.0070215463 -389.63001 0 6500 -389.63001 -389.63001 -0.01328231 -0.012715883 -0.0086032751 -0.018527772 -389.63001 0 6538 -389.63001 -389.63001 -0.0047554681 -0.0085581492 -0.0080061187 0.0022978637 -389.63001 0 Loop time of 0.579586 on 1 procs for 329 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 = -389.630006651 -389.630011814 -389.630011814 Force two-norm initial, final = 0.0313909 1.4822e-05 Force max component initial, final = 0.0285551 1.03003e-05 Final line search alpha, max atom move = 1 1.03003e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53143 | 0.53143 | 0.53143 | 0.0 | 91.69 Neigh | 0.0044439 | 0.0044439 | 0.0044439 | 0.0 | 0.77 Comm | 0.010239 | 0.010239 | 0.010239 | 0.0 | 1.77 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.06 Other | | 0.03304 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 6538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6538 -389.62569 -389.62569 13.572036 5.7456753 8.763156 26.207277 -389.62569 0 6600 -389.6257 -389.6257 0.099247018 0.29063984 -0.12675317 0.13385439 -389.6257 0 6700 -389.6257 -389.6257 0.0016583537 0.0031375058 0.0030936398 -0.0012560845 -389.6257 0 6800 -389.6257 -389.6257 0.00013081446 0.00032488085 0.00030244036 -0.00023487784 -389.6257 0 6900 -389.6257 -389.6257 -0.0035489885 -0.003769456 -0.0033531279 -0.0035243816 -389.6257 0 7000 -389.6257 -389.6257 -8.665638e-08 -4.9686557e-08 -1.2861414e-07 -8.1668445e-08 -389.6257 0 7099 -389.6257 -389.6257 2.289734e-09 2.8834478e-09 3.6743431e-09 3.1141103e-10 -389.6257 0 Loop time of 0.658466 on 1 procs for 561 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625689907 -389.625696177 -389.625696177 Force two-norm initial, final = 0.034581 6.35512e-12 Force max component initial, final = 0.031542 4.42238e-12 Final line search alpha, max atom move = 1 4.42238e-12 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56671 | 0.56671 | 0.56671 | 0.0 | 86.07 Neigh | 0.0043917 | 0.0043917 | 0.0043917 | 0.0 | 0.67 Comm | 0.032207 | 0.032207 | 0.032207 | 0.0 | 4.89 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.09 Other | | 0.05451 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 7099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7099 -389.62103 -389.62103 14.806198 6.6668574 9.1420847 28.609652 -389.62103 0 7100 -389.62103 -389.62103 -5.7087436 -10.848501 -9.3199508 3.0422212 -389.62103 0 7200 -389.62104 -389.62104 0.27487262 0.032184259 0.38058257 0.41185104 -389.62104 0 7300 -389.62104 -389.62104 0.096962269 -0.17283599 0.22514167 0.23858113 -389.62104 0 7400 -389.62104 -389.62104 0.027439323 0.0060430387 0.042945642 0.033329289 -389.62104 0 7500 -389.62104 -389.62104 -0.0059905966 -0.0054578451 -0.0040866612 -0.0084272834 -389.62104 0 7600 -389.62104 -389.62104 0.00016989332 0.0002274525 6.8592912e-05 0.00021363454 -389.62104 0 7700 -389.62104 -389.62104 -1.5383314e-06 -1.6098601e-06 -1.3669449e-06 -1.6381891e-06 -389.62104 0 7800 -389.62104 -389.62104 1.8500925e-09 1.2430135e-10 3.3879311e-09 2.0380452e-09 -389.62104 0 7817 -389.62104 -389.62104 -4.9082426e-09 -5.996642e-09 -3.2078106e-09 -5.5202751e-09 -389.62104 0 Loop time of 1.07264 on 1 procs for 718 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 = -389.621032473 -389.621039915 -389.621039915 Force two-norm initial, final = 0.0376862 1.14715e-11 Force max component initial, final = 0.034434 7.21761e-12 Final line search alpha, max atom move = 1 7.21761e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94773 | 0.94773 | 0.94773 | 0.0 | 88.36 Neigh | 0.0030732 | 0.0030732 | 0.0030732 | 0.0 | 0.29 Comm | 0.036815 | 0.036815 | 0.036815 | 0.0 | 3.43 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.07 Other | | 0.08413 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 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 : 7817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7817 -389.61606 -389.61606 15.9915 7.5550331 9.4806467 30.93882 -389.61606 0 7900 -389.61607 -389.61607 -0.058724107 -0.54156247 0.15200193 0.21338822 -389.61607 0 8000 -389.61607 -389.61607 0.063403392 -0.58386219 0.22429457 0.5497778 -389.61607 0 8100 -389.61607 -389.61607 0.11928762 0.11379935 0.092483879 0.15157962 -389.61607 0 8200 -389.61607 -389.61607 -0.017799104 -0.047587065 -0.065717316 0.05990707 -389.61607 0 8300 -389.61607 -389.61607 1.5507074e-05 -0.00020864694 8.1179315e-05 0.00017398885 -389.61607 0 8400 -389.61607 -389.61607 -3.4991482e-07 6.2613943e-06 -1.6721742e-05 9.4106028e-06 -389.61607 0 8500 -389.61607 -389.61607 1.1612608e-06 -2.8146278e-06 3.4658864e-06 2.8325239e-06 -389.61607 0 8600 -389.61607 -389.61607 -2.1061675e-09 6.0192015e-09 -1.2924164e-09 -1.1045287e-08 -389.61607 0 8648 -389.61607 -389.61607 -2.7142831e-09 -2.9906936e-09 -2.7468288e-09 -2.4053268e-09 -389.61607 0 Loop time of 1.30786 on 1 procs for 831 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.616058072 -389.616066743 -389.616066743 Force two-norm initial, final = 0.040694 6.4603e-12 Force max component initial, final = 0.0372381 3.5997e-12 Final line search alpha, max atom move = 1 3.5997e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 89.04 Neigh | 0.018505 | 0.018505 | 0.018505 | 0.0 | 1.41 Comm | 0.026309 | 0.026309 | 0.026309 | 0.0 | 2.01 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.07 Other | | 0.09744 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19574 ave 19574 max 19574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19574 Ave neighs/atom = 168.741 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 : 8648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8648 -389.61079 -389.61079 17.13052 8.414307 9.7877373 33.189514 -389.61079 0 8700 -389.6108 -389.6108 -0.12586496 -1.5764039 -1.1115624 2.3103714 -389.6108 0 8800 -389.6108 -389.6108 -0.075951697 -0.091924398 -0.081767252 -0.05416344 -389.6108 0 8900 -389.6108 -389.6108 -0.057875521 -0.030158331 -0.051672865 -0.091795368 -389.6108 0 9000 -389.6108 -389.6108 -0.0037416624 -0.025271606 -0.01014348 0.024190099 -389.6108 0 9100 -389.6108 -389.6108 0.00037747027 9.6678307e-05 0.00061806711 0.00041766539 -389.6108 0 9200 -389.6108 -389.6108 -8.6063692e-07 7.8265547e-06 1.7767753e-06 -1.2185241e-05 -389.6108 0 9212 -389.6108 -389.6108 3.2798342e-07 2.0953477e-06 1.321188e-06 -2.4325854e-06 -389.6108 0 Loop time of 0.916059 on 1 procs for 564 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 = -389.610790721 -389.610800665 -389.610800665 Force two-norm initial, final = 0.0436004 8.38257e-09 Force max component initial, final = 0.0399478 2.9279e-09 Final line search alpha, max atom move = 1 2.9279e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7675 | 0.7675 | 0.7675 | 0.0 | 83.78 Neigh | 0.022772 | 0.022772 | 0.022772 | 0.0 | 2.49 Comm | 0.016598 | 0.016598 | 0.016598 | 0.0 | 1.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.06 Other | | 0.1085 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 9212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9212 -389.60525 -389.60525 18.222696 9.244126 10.062278 35.361684 -389.60525 0 9300 -389.60527 -389.60527 1.2433367 0.74947506 0.83268717 2.1478478 -389.60527 0 9400 -389.60527 -389.60527 0.1506457 0.0590026 0.44169793 -0.048763418 -389.60527 0 9500 -389.60527 -389.60527 0.17960977 0.31112164 0.43400632 -0.20629863 -389.60527 0 9600 -389.60527 -389.60527 -0.0026817049 -0.00093226943 -0.0017882645 -0.0053245807 -389.60527 0 9700 -389.60527 -389.60527 0.00012158614 0.00011913144 0.00011164857 0.00013397842 -389.60527 0 9800 -389.60527 -389.60527 8.3857398e-06 6.1253118e-06 8.4841466e-06 1.0547761e-05 -389.60527 0 9900 -389.60527 -389.60527 2.1580434e-09 1.9580951e-09 5.7642269e-09 -1.2481916e-09 -389.60527 0 10000 -389.60527 -389.60527 -9.6694688e-09 -1.2539452e-08 -1.4003472e-08 -2.4654826e-09 -389.60527 0 10100 -389.60527 -389.60527 1.0175408e-09 -6.2658324e-09 -2.6175925e-09 1.1936047e-08 -389.60527 0 10128 -389.60527 -389.60527 -7.9113104e-09 2.778877e-08 -2.4440617e-08 -2.7082084e-08 -389.60527 0 Loop time of 1.19386 on 1 procs for 916 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.605254643 -389.605265893 -389.605265893 Force two-norm initial, final = 0.0464034 5.69452e-11 Force max component initial, final = 0.0425633 3.3449e-11 Final line search alpha, max atom move = 1 3.3449e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 90.23 Neigh | 0.003643 | 0.003643 | 0.003643 | 0.0 | 0.31 Comm | 0.026656 | 0.026656 | 0.026656 | 0.0 | 2.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.08522 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 10128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10128 -389.59947 -389.59947 19.262445 10.038859 10.303221 37.445254 -389.59947 0 10200 -389.59949 -389.59949 0.37129488 0.75432033 0.16078893 0.1987754 -389.59949 0 10300 -389.59949 -389.59949 0.01221037 -0.11224394 0.028236631 0.12063842 -389.59949 0 10400 -389.59949 -389.59949 -0.0035128559 0.022804661 0.00071002313 -0.034053252 -389.59949 0 10500 -389.59949 -389.59949 0.00028507271 0.0054098724 -0.0071753539 0.0026206996 -389.59949 0 10600 -389.59949 -389.59949 1.6688785e-06 1.4769264e-06 1.9067997e-06 1.6229093e-06 -389.59949 0 10653 -389.59949 -389.59949 -1.1462223e-08 3.6763687e-08 -1.1848803e-07 4.7337675e-08 -389.59949 0 Loop time of 0.521901 on 1 procs for 525 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 = -389.599474188 -389.599486767 -389.599486767 Force two-norm initial, final = 0.0490883 1.60691e-10 Force max component initial, final = 0.0450723 1.42627e-10 Final line search alpha, max atom move = 1 1.42627e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45709 | 0.45709 | 0.45709 | 0.0 | 87.58 Neigh | 0.0057213 | 0.0057213 | 0.0057213 | 0.0 | 1.10 Comm | 0.014366 | 0.014366 | 0.014366 | 0.0 | 2.75 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.09 Other | | 0.04415 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 10653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10653 -389.59347 -389.59347 20.252418 10.799118 10.51217 39.445967 -389.59347 0 10700 -389.59349 -389.59349 1.6241472 1.6954871 1.3773051 1.7996494 -389.59349 0 10800 -389.59349 -389.59349 -0.0017837947 0.000352109 -0.0026319789 -0.0030715144 -389.59349 0 10900 -389.59349 -389.59349 -0.0024056662 -0.0027446107 -0.0019644822 -0.0025079058 -389.59349 0 11000 -389.59349 -389.59349 -1.5543756e-05 3.9290278e-05 -1.6849765e-05 -6.9071782e-05 -389.59349 0 11100 -389.59349 -389.59349 -6.6729221e-07 -7.181078e-07 -5.976652e-07 -6.8610363e-07 -389.59349 0 11187 -389.59349 -389.59349 -1.2422969e-09 -1.6828045e-09 -3.422962e-10 -1.70179e-09 -389.59349 0 Loop time of 0.79056 on 1 procs for 534 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 = -389.593473759 -389.593487676 -389.593487676 Force two-norm initial, final = 0.0516616 4.80825e-12 Force max component initial, final = 0.0474817 2.04844e-12 Final line search alpha, max atom move = 1 2.04844e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69442 | 0.69442 | 0.69442 | 0.0 | 87.84 Neigh | 0.0052755 | 0.0052755 | 0.0052755 | 0.0 | 0.67 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 1.90 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.07 Other | | 0.07518 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19550 ave 19550 max 19550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19550 Ave neighs/atom = 168.534 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 : 11187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11187 -389.58728 -389.58728 21.188629 11.520213 10.687396 41.358277 -389.58728 0 11200 -389.58729 -389.58729 -0.79956001 -2.1005484 9.6274798 -9.9256114 -389.58729 0 11300 -389.58729 -389.58729 0.028827728 0.03779989 0.0283543 0.020328994 -389.58729 0 11400 -389.58729 -389.58729 -0.0018696786 0.031735307 -0.025232884 -0.012111459 -389.58729 0 11500 -389.58729 -389.58729 -0.00014772479 0.00022393954 7.6349349e-05 -0.00074346326 -389.58729 0 11600 -389.58729 -389.58729 -2.6150818e-07 -5.765169e-06 -5.9248832e-07 5.5731327e-06 -389.58729 0 11700 -389.58729 -389.58729 3.7763052e-09 1.5622136e-08 -1.3328126e-08 9.0349051e-09 -389.58729 0 11800 -389.58729 -389.58729 5.065671e-09 5.181789e-09 4.9282359e-09 5.0869883e-09 -389.58729 0 11869 -389.58729 -389.58729 -1.1358006e-09 -6.2741746e-10 -9.6497142e-10 -1.8150129e-09 -389.58729 0 Loop time of 1.0936 on 1 procs for 682 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.587277709 -389.587292968 -389.587292968 Force two-norm initial, final = 0.0541145 2.82921e-12 Force max component initial, final = 0.049785 2.18479e-12 Final line search alpha, max atom move = 1 2.18479e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94534 | 0.94534 | 0.94534 | 0.0 | 86.44 Neigh | 0.0038633 | 0.0038633 | 0.0038633 | 0.0 | 0.35 Comm | 0.050911 | 0.050911 | 0.050911 | 0.0 | 4.66 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.09268 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 11869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11869 -389.58091 -389.58091 22.067507 12.198458 10.828399 43.175665 -389.58091 0 11900 -389.58093 -389.58093 -0.57673664 1.3508306 1.485474 -4.5665145 -389.58093 0 12000 -389.58093 -389.58093 0.11349719 -0.062944799 0.31383532 0.089601051 -389.58093 0 12100 -389.58093 -389.58093 -0.052421919 -0.063929261 -0.021345162 -0.071991333 -389.58093 0 12200 -389.58093 -389.58093 -0.070163636 -0.11819114 -0.028833408 -0.063466361 -389.58093 0 12300 -389.58093 -389.58093 -0.009816737 0.00062150057 -0.012213678 -0.017858033 -389.58093 0 12400 -389.58093 -389.58093 1.9227666e-06 -2.4809042e-05 4.4374088e-06 2.6139933e-05 -389.58093 0 12500 -389.58093 -389.58093 4.4440278e-07 1.3237845e-06 5.9224025e-07 -5.8281641e-07 -389.58093 0 12595 -389.58093 -389.58093 1.1738393e-07 1.2207071e-07 1.1152013e-07 1.1856094e-07 -389.58093 0 Loop time of 0.97606 on 1 procs for 726 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 = -389.580910295 -389.58092688 -389.58092688 Force two-norm initial, final = 0.0564375 2.85749e-10 Force max component initial, final = 0.0519741 1.46951e-10 Final line search alpha, max atom move = 1 1.46951e-10 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83906 | 0.83906 | 0.83906 | 0.0 | 85.96 Neigh | 0.005846 | 0.005846 | 0.005846 | 0.0 | 0.60 Comm | 0.020479 | 0.020479 | 0.020479 | 0.0 | 2.10 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.1098 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 12595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12595 -389.5744 -389.5744 22.889313 12.830904 10.93655 44.900485 -389.5744 0 12600 -389.57441 -389.57441 -4.1678359 -5.9579288 -8.1805974 1.6350185 -389.57441 0 12700 -389.57441 -389.57441 0.23504214 -0.001753619 0.56006428 0.14681577 -389.57441 0 12800 -389.57441 -389.57441 0.54618608 0.88441082 0.27164607 0.48250134 -389.57441 0 12900 -389.57441 -389.57441 0.61938286 0.69588452 0.37899962 0.78326445 -389.57441 0 13000 -389.57441 -389.57441 0.0012055011 0.0055448421 -0.010737526 0.0088091871 -389.57441 0 13100 -389.57441 -389.57441 0.00076842173 0.00090839938 0.00071103449 0.00068583132 -389.57441 0 13200 -389.57441 -389.57441 2.1289352e-05 2.0315218e-05 2.2926212e-05 2.0626627e-05 -389.57441 0 13239 -389.57441 -389.57441 5.2653028e-06 5.9973453e-06 6.7337733e-06 3.0647899e-06 -389.57441 0 Loop time of 0.938709 on 1 procs for 644 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574395554 -389.574413446 -389.574413446 Force two-norm initial, final = 0.0586328 1.52088e-08 Force max component initial, final = 0.0540521 8.10662e-09 Final line search alpha, max atom move = 1 8.10662e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82634 | 0.82634 | 0.82634 | 0.0 | 88.03 Neigh | 0.018748 | 0.018748 | 0.018748 | 0.0 | 2.00 Comm | 0.019022 | 0.019022 | 0.019022 | 0.0 | 2.03 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.0738 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 13239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13239 -389.56776 -389.56776 23.649596 13.415409 11.009395 46.523984 -389.56776 0 13300 -389.56777 -389.56777 -0.0012099214 -2.6156315 0.9345103 1.6774914 -389.56777 0 13400 -389.56778 -389.56778 -0.47072973 -1.0225982 -0.24578587 -0.14380509 -389.56778 0 13500 -389.56778 -389.56778 -0.07311594 0.024217056 -0.15321361 -0.090351265 -389.56778 0 13600 -389.56778 -389.56778 0.099433041 0.038691629 0.18706472 0.072542771 -389.56778 0 13700 -389.56778 -389.56778 -0.0012472702 -0.0013485772 -0.0012461527 -0.0011470806 -389.56778 0 13710 -389.56778 -389.56778 7.907676e-06 -0.00065017354 0.00075236746 -7.84709e-05 -389.56778 0 Loop time of 1.03186 on 1 procs for 471 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.567757261 -389.567776423 -389.567776423 Force two-norm initial, final = 0.0606884 1.57305e-06 Force max component initial, final = 0.0560082 9.05787e-07 Final line search alpha, max atom move = 1 9.05787e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8706 | 0.8706 | 0.8706 | 0.0 | 84.37 Neigh | 0.05799 | 0.05799 | 0.05799 | 0.0 | 5.62 Comm | 0.014497 | 0.014497 | 0.014497 | 0.0 | 1.40 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.08819 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19534 ave 19534 max 19534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19534 Ave neighs/atom = 168.397 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 : 13710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13710 -389.56102 -389.56102 24.348551 13.948408 11.048654 48.048591 -389.56102 0 13800 -389.56104 -389.56104 -1.1751257 -1.8755605 -0.33626047 -1.3135563 -389.56104 0 13900 -389.56104 -389.56104 -0.42434182 -0.25945771 -0.63010928 -0.38345846 -389.56104 0 14000 -389.56104 -389.56104 -0.99999002 -0.56435178 -1.5368331 -0.89878516 -389.56104 0 14100 -389.56104 -389.56104 -0.089109209 0.14842643 -0.73735024 0.32159619 -389.56104 0 14200 -389.56104 -389.56104 -0.00047085289 -0.00023769641 -0.00049001852 -0.00068484374 -389.56104 0 14300 -389.56104 -389.56104 0.00021142011 0.00016611771 9.2642124e-05 0.00037550048 -389.56104 0 14400 -389.56104 -389.56104 -9.31599e-07 -1.0936206e-06 -8.6828534e-07 -8.3289102e-07 -389.56104 0 14500 -389.56104 -389.56104 7.6313454e-09 -6.6867129e-09 2.1662803e-08 7.917946e-09 -389.56104 0 14591 -389.56104 -389.56104 -2.2581681e-09 5.9583282e-09 -6.2566648e-09 -6.4761676e-09 -389.56104 0 Loop time of 1.19643 on 1 procs for 881 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561018814 -389.5610392 -389.5610392 Force two-norm initial, final = 0.0626064 1.42832e-11 Force max component initial, final = 0.0578455 7.7965e-12 Final line search alpha, max atom move = 1 7.7965e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 89.94 Neigh | 0.0092366 | 0.0092366 | 0.0092366 | 0.0 | 0.77 Comm | 0.031147 | 0.031147 | 0.031147 | 0.0 | 2.60 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.08 Other | | 0.07895 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 14591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14591 -389.5542 -389.5542 24.981269 14.424395 11.052191 49.467221 -389.5542 0 14600 -389.55422 -389.55422 -4.2083835 -10.783803 -12.468334 10.626987 -389.55422 0 14700 -389.55422 -389.55422 -0.087175011 -0.05398799 -0.10944313 -0.098093912 -389.55422 0 14800 -389.55422 -389.55422 -0.11124202 -0.16628186 -0.0040193895 -0.16342481 -389.55422 0 14900 -389.55422 -389.55422 -0.14402095 -0.30532388 -0.10507179 -0.021667171 -389.55422 0 15000 -389.55422 -389.55422 -0.0067743304 -0.0067432819 -0.0070860528 -0.0064936565 -389.55422 0 15100 -389.55422 -389.55422 2.2835528e-05 0.00042067418 -0.00015706811 -0.00019509949 -389.55422 0 15190 -389.55422 -389.55422 -1.5641882e-08 1.3502306e-06 1.3134201e-06 -2.7105764e-06 -389.55422 0 Loop time of 0.842503 on 1 procs for 599 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554203178 -389.554224727 -389.554224727 Force two-norm initial, final = 0.0643764 1.93221e-08 Force max component initial, final = 0.0595554 4.95408e-09 Final line search alpha, max atom move = 1 4.95408e-09 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7429 | 0.7429 | 0.7429 | 0.0 | 88.18 Neigh | 0.0074234 | 0.0074234 | 0.0074234 | 0.0 | 0.88 Comm | 0.029608 | 0.029608 | 0.029608 | 0.0 | 3.51 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.06189 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 15190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15190 -389.54733 -389.54733 25.547484 14.841841 11.020682 50.77993 -389.54733 0 15200 -389.54735 -389.54735 -3.4389265 -5.10887 -6.849993 1.6420837 -389.54735 0 15300 -389.54735 -389.54735 0.88941094 0.59773337 0.70530643 1.365193 -389.54735 0 15400 -389.54735 -389.54735 0.53338341 0.27372129 0.56074197 0.76568698 -389.54735 0 15500 -389.54735 -389.54735 0.41905472 0.33723243 0.5946145 0.32531723 -389.54735 0 15600 -389.54736 -389.54736 0.11446237 0.066044574 0.47067726 -0.19333472 -389.54736 0 15700 -389.54736 -389.54736 0.020853073 -0.0064898807 0.044463979 0.024585119 -389.54736 0 15800 -389.54736 -389.54736 0.023724881 0.013894081 0.02811552 0.029165041 -389.54736 0 15900 -389.54736 -389.54736 0.00017732351 -0.00089094452 0.0015596532 -0.00013673811 -389.54736 0 16000 -389.54736 -389.54736 5.7120123e-09 -1.1926732e-08 1.4320535e-08 1.4742234e-08 -389.54736 0 16094 -389.54736 -389.54736 -4.8074563e-09 -8.694361e-09 -2.0335364e-10 -5.5246544e-09 -389.54736 0 Loop time of 1.92432 on 1 procs for 904 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547332785 -389.547355434 -389.547355434 Force two-norm initial, final = 0.065998 1.90848e-11 Force max component initial, final = 0.061138 1.04682e-11 Final line search alpha, max atom move = 1 1.04682e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 89.86 Neigh | 0.012083 | 0.012083 | 0.012083 | 0.0 | 0.63 Comm | 0.027553 | 0.027553 | 0.027553 | 0.0 | 1.43 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.05 Other | | 0.1543 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 16094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16094 -389.54043 -389.54043 26.041325 15.194045 10.953123 51.976809 -389.54043 0 16100 -389.54044 -389.54044 -6.056446 -9.5263904 -11.632346 2.9893988 -389.54044 0 16200 -389.54045 -389.54045 0.63309053 0.18195918 1.0621667 0.65514572 -389.54045 0 16300 -389.54045 -389.54045 0.21605774 0.51128169 0.34206158 -0.20517005 -389.54045 0 16400 -389.54045 -389.54045 0.10121825 0.16748031 0.051197154 0.084977279 -389.54045 0 16500 -389.54045 -389.54045 -0.050082882 -0.064336359 -0.021333351 -0.064578937 -389.54045 0 16600 -389.54045 -389.54045 -1.0851533e-05 -2.9483479e-05 -2.4805857e-05 2.1734737e-05 -389.54045 0 16700 -389.54045 -389.54045 -5.2731726e-06 1.4654199e-05 -1.0704604e-05 -1.9769112e-05 -389.54045 0 16800 -389.54045 -389.54045 -1.920905e-07 -1.9895789e-07 -1.7427973e-07 -2.0303389e-07 -389.54045 0 16860 -389.54045 -389.54045 -4.3464467e-08 -2.8164447e-08 -3.6942068e-08 -6.5286887e-08 -389.54045 0 Loop time of 1.17521 on 1 procs for 766 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.540429479 -389.540453141 -389.540453141 Force two-norm initial, final = 0.0674573 1.03293e-10 Force max component initial, final = 0.0625812 7.86054e-11 Final line search alpha, max atom move = 1 7.86054e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 86.56 Neigh | 0.0069103 | 0.0069103 | 0.0069103 | 0.0 | 0.59 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 2.02 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.07 Other | | 0.1263 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 16860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16860 -389.53351 -389.53351 26.462352 15.478174 10.848958 53.059923 -389.53351 0 16900 -389.53354 -389.53354 -2.2824738 -1.0282268 -7.0837921 1.2645974 -389.53354 0 17000 -389.53354 -389.53354 0.05052495 0.070226241 0.084873707 -0.0035250997 -389.53354 0 17100 -389.53354 -389.53354 -0.00078693937 -0.00066273762 -0.0016321817 -6.5898784e-05 -389.53354 0 17137 -389.53354 -389.53354 0.0069625496 0.0060819116 0.0075150932 0.007290644 -389.53354 0 Loop time of 0.523992 on 1 procs for 277 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.533514413 -389.533538997 -389.533538997 Force two-norm initial, final = 0.0687559 1.45936e-05 Force max component initial, final = 0.0638877 9.04922e-06 Final line search alpha, max atom move = 1 9.04922e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40577 | 0.40577 | 0.40577 | 0.0 | 77.44 Neigh | 0.021857 | 0.021857 | 0.021857 | 0.0 | 4.17 Comm | 0.010419 | 0.010419 | 0.010419 | 0.0 | 1.99 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.07 Other | | 0.08551 | | | 16.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 Neighbor list builds = 21 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 : 17137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17137 -389.52661 -389.52661 26.814613 15.69677 10.715745 54.031325 -389.52661 0 17200 -389.52663 -389.52663 -1.6956955 -1.7653442 -2.1084167 -1.2133255 -389.52663 0 17300 -389.52663 -389.52663 0.019694657 0.043549954 -0.029507349 0.045041368 -389.52663 0 17400 -389.52663 -389.52663 0.0019140122 0.0010601127 0.0030630771 0.0016188467 -389.52663 0 17500 -389.52663 -389.52663 2.6778422e-05 2.6735961e-05 2.711221e-05 2.6487094e-05 -389.52663 0 17600 -389.52663 -389.52663 -3.4665525e-08 -2.8094473e-08 -1.3086609e-08 -6.2815495e-08 -389.52663 0 17670 -389.52663 -389.52663 -1.9495674e-08 -1.8956567e-08 -2.0593015e-08 -1.893744e-08 -389.52663 0 Loop time of 0.965105 on 1 procs for 533 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 = -389.52660799 -389.526633393 -389.526633393 Force two-norm initial, final = 0.0698987 4.0958e-11 Force max component initial, final = 0.0650598 2.47979e-11 Final line search alpha, max atom move = 1 2.47979e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86284 | 0.86284 | 0.86284 | 0.0 | 89.40 Neigh | 0.0071502 | 0.0071502 | 0.0071502 | 0.0 | 0.74 Comm | 0.018375 | 0.018375 | 0.018375 | 0.0 | 1.90 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.07604 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 17670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17670 -389.51973 -389.51973 27.074186 15.825788 10.530015 54.866754 -389.51973 0 17700 -389.51975 -389.51975 -6.9453423 -13.338066 1.896672 -9.3946329 -389.51975 0 17800 -389.51976 -389.51976 -0.28758693 -0.028659403 -0.62448282 -0.20961857 -389.51976 0 17900 -389.51976 -389.51976 -0.96693376 -0.70942182 -0.93913636 -1.2522431 -389.51976 0 18000 -389.51976 -389.51976 -0.26352253 -0.39710705 0.08360024 -0.47706078 -389.51976 0 18100 -389.51976 -389.51976 -0.001050581 -0.011020799 0.028024617 -0.020155561 -389.51976 0 18200 -389.51976 -389.51976 0.0006200604 -0.00118036 0.0002107028 0.0028298384 -389.51976 0 18300 -389.51976 -389.51976 -0.00042854441 -0.00043074802 -0.00043972772 -0.00041515749 -389.51976 0 18400 -389.51976 -389.51976 2.6265265e-06 2.6573082e-06 2.6744527e-06 2.5478188e-06 -389.51976 0 18500 -389.51976 -389.51976 -1.0829413e-09 -1.4491616e-07 5.0136681e-08 9.1530654e-08 -389.51976 0 18542 -389.51976 -389.51976 -9.1070896e-10 -7.4190837e-10 -3.0202425e-09 1.0300239e-09 -389.51976 0 Loop time of 1.51034 on 1 procs for 872 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 = -389.519729784 -389.519755893 -389.519755893 Force two-norm initial, final = 0.0708456 7.50276e-12 Force max component initial, final = 0.0660683 3.63709e-12 Final line search alpha, max atom move = 1 3.63709e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 87.22 Neigh | 0.0070677 | 0.0070677 | 0.0070677 | 0.0 | 0.47 Comm | 0.050106 | 0.050106 | 0.050106 | 0.0 | 3.32 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.016654 | 0.016654 | 0.016654 | 0.0 | 1.10 Other | | 0.1189 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4351 ave 4351 max 4351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 18542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18542 -389.5129 -389.5129 27.259276 15.879575 10.31449 55.583762 -389.5129 0 18600 -389.51292 -389.51292 1.3897071 0.60465084 1.216593 2.3478774 -389.51292 0 18700 -389.51292 -389.51292 0.64955528 0.26620736 0.32193596 1.3605225 -389.51292 0 18800 -389.51292 -389.51292 0.80616068 1.3719706 1.3618532 -0.3153418 -389.51292 0 18900 -389.51293 -389.51293 -0.24849032 -0.23111935 -0.20370638 -0.31064522 -389.51293 0 19000 -389.51293 -389.51293 -0.060108933 -0.052318958 -0.072610141 -0.055397701 -389.51293 0 19100 -389.51293 -389.51293 -7.550909e-07 1.0610076e-05 -1.3202432e-05 3.2708317e-07 -389.51293 0 19200 -389.51293 -389.51293 -2.4342179e-08 -3.0971059e-07 6.6361639e-08 1.7032242e-07 -389.51293 0 19287 -389.51293 -389.51293 1.1247228e-09 -1.9266973e-08 1.5562491e-08 7.0786503e-09 -389.51293 0 Loop time of 1.36555 on 1 procs for 745 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512898472 -389.512925165 -389.512925165 Force two-norm initial, final = 0.0716265 3.12049e-11 Force max component initial, final = 0.0669344 2.32023e-11 Final line search alpha, max atom move = 1 2.32023e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 86.83 Neigh | 0.0088809 | 0.0088809 | 0.0088809 | 0.0 | 0.65 Comm | 0.054298 | 0.054298 | 0.054298 | 0.0 | 3.98 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1157 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 19287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19287 -389.50613 -389.50613 27.361233 15.849707 10.062278 56.171714 -389.50613 0 19300 -389.50615 -389.50615 0.98662853 1.8653026 0.91091426 0.18366872 -389.50615 0 19400 -389.50616 -389.50616 -0.099925333 -0.10737067 -0.10108724 -0.091318081 -389.50616 0 19500 -389.50616 -389.50616 0.010948398 -0.013208509 0.073341584 -0.027287882 -389.50616 0 19600 -389.50616 -389.50616 0.000963166 0.0015685933 0.00077398434 0.00054692034 -389.50616 0 19700 -389.50616 -389.50616 0.00017851013 0.00013522889 0.00023517632 0.00016512518 -389.50616 0 19800 -389.50616 -389.50616 -4.1602036e-09 -2.0348476e-08 -1.5851784e-08 2.3719649e-08 -389.50616 0 19851 -389.50616 -389.50616 7.8672067e-08 6.2869211e-08 8.7151972e-08 8.5995017e-08 -389.50616 0 Loop time of 0.722032 on 1 procs for 564 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 = -389.506131774 -389.506158918 -389.506158918 Force two-norm initial, final = 0.0722256 1.66059e-10 Force max component initial, final = 0.0676451 1.0496e-10 Final line search alpha, max atom move = 1 1.0496e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64179 | 0.64179 | 0.64179 | 0.0 | 88.89 Neigh | 0.010618 | 0.010618 | 0.010618 | 0.0 | 1.47 Comm | 0.016817 | 0.016817 | 0.016817 | 0.0 | 2.33 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.08 Other | | 0.05214 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 19851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19851 -389.49945 -389.49945 27.392514 15.753054 9.791212 56.633276 -389.49945 0 19900 -389.49947 -389.49947 2.2545408 1.8648768 2.6446678 2.2540779 -389.49947 0 20000 -389.49947 -389.49947 0.40657532 0.52090143 0.31599387 0.38283067 -389.49947 0 20100 -389.49947 -389.49947 0.11521214 0.19225589 -0.11974696 0.27312749 -389.49947 0 20200 -389.49947 -389.49947 0.014093666 0.01382885 0.0068224004 0.021629748 -389.49947 0 20269 -389.49947 -389.49947 0.0027449799 0.0015328683 0.0035703271 0.0031317443 -389.49947 0 Loop time of 0.735421 on 1 procs for 418 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.499446434 -389.499473897 -389.499473897 Force two-norm initial, final = 0.0726558 1.2346e-05 Force max component initial, final = 0.0682037 4.30005e-06 Final line search alpha, max atom move = 1 4.30005e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65704 | 0.65704 | 0.65704 | 0.0 | 89.34 Neigh | 0.0073023 | 0.0073023 | 0.0073023 | 0.0 | 0.99 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 1.68 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.05818 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 20269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20269 -389.49286 -389.49286 27.359769 15.595774 9.5129193 56.970613 -389.49286 0 20300 -389.49288 -389.49288 15.73588 15.278052 12.557015 19.372573 -389.49288 0 20400 -389.49289 -389.49289 -0.066656347 0.012390528 -0.0025232027 -0.20983636 -389.49289 0 20500 -389.49289 -389.49289 -0.25940228 -0.15244339 -0.36735354 -0.25840991 -389.49289 0 20600 -389.49289 -389.49289 -0.016780993 -0.031141181 -0.037986847 0.018785048 -389.49289 0 20700 -389.49289 -389.49289 0.00019773253 0.0049938622 -0.0032012752 -0.0011993894 -389.49289 0 20800 -389.49289 -389.49289 0.00039156567 0.00048770174 0.00028986391 0.00039713135 -389.49289 0 20900 -389.49289 -389.49289 2.3454484e-07 2.0032101e-06 -9.5835341e-06 8.2839586e-06 -389.49289 0 21000 -389.49289 -389.49289 -4.7086619e-10 -5.7039294e-09 5.1620232e-09 -8.7069231e-10 -389.49289 0 21040 -389.49289 -389.49289 -1.0659591e-08 -1.3006597e-08 -1.3560581e-08 -5.4115939e-09 -389.49289 0 Loop time of 1.02012 on 1 procs for 771 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 = -389.492858249 -389.49288592 -389.49288592 Force two-norm initial, final = 0.0729233 2.72725e-11 Force max component initial, final = 0.0686127 1.63329e-11 Final line search alpha, max atom move = 1 1.63329e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87189 | 0.87189 | 0.87189 | 0.0 | 85.47 Neigh | 0.009856 | 0.009856 | 0.009856 | 0.0 | 0.97 Comm | 0.026461 | 0.026461 | 0.026461 | 0.0 | 2.59 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.07 Other | | 0.111 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21040 -389.48638 -389.48638 27.256459 15.374672 9.2176056 57.1771 -389.48638 0 21100 -389.48641 -389.48641 -0.12425238 -0.24778947 -0.37043194 0.24546428 -389.48641 0 21200 -389.48641 -389.48641 0.056257101 0.069001381 0.3039756 -0.20420568 -389.48641 0 21300 -389.48641 -389.48641 -0.00016388094 -0.00036384003 -0.0061457957 0.0060179929 -389.48641 0 21400 -389.48641 -389.48641 5.8921279e-05 4.3820935e-05 2.1029036e-05 0.00011191387 -389.48641 0 21500 -389.48641 -389.48641 -2.4159088e-08 -1.7867365e-07 -1.1507821e-08 1.1770421e-07 -389.48641 0 21557 -389.48641 -389.48641 2.3117296e-08 -1.8343781e-08 2.2487824e-08 6.5207843e-08 -389.48641 0 Loop time of 0.857191 on 1 procs for 517 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.486382151 -389.486409848 -389.486409848 Force two-norm initial, final = 0.0730198 8.62909e-11 Force max component initial, final = 0.0688642 7.85346e-11 Final line search alpha, max atom move = 1 7.85346e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78914 | 0.78914 | 0.78914 | 0.0 | 92.06 Neigh | 0.0094757 | 0.0094757 | 0.0094757 | 0.0 | 1.11 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 1.68 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.06 Other | | 0.04356 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 21557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21557 -389.48003 -389.48003 27.112544 15.114089 8.929039 57.294504 -389.48003 0 21600 -389.48006 -389.48006 -0.31524668 -0.24797636 -0.26468859 -0.43307509 -389.48006 0 21700 -389.48006 -389.48006 0.013129833 -0.0012237809 0.036181213 0.0044320679 -389.48006 0 21800 -389.48006 -389.48006 0.00040196009 -4.3599898e-05 0.0040566884 -0.0028072082 -389.48006 0 21900 -389.48006 -389.48006 2.8657499e-05 -7.487296e-05 0.00029003029 -0.00012918483 -389.48006 0 22000 -389.48006 -389.48006 -1.3993443e-08 -2.80109e-08 8.2153701e-09 -2.21848e-08 -389.48006 0 22032 -389.48006 -389.48006 1.8096974e-09 -7.3825518e-09 2.1548415e-08 -8.7367706e-09 -389.48006 0 Loop time of 0.607716 on 1 procs for 475 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.480032016 -389.480059654 -389.480059654 Force two-norm initial, final = 0.0730035 4.61381e-11 Force max component initial, final = 0.0690085 2.59559e-11 Final line search alpha, max atom move = 1 2.59559e-11 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54659 | 0.54659 | 0.54659 | 0.0 | 89.94 Neigh | 0.0085886 | 0.0085886 | 0.0085886 | 0.0 | 1.41 Comm | 0.012951 | 0.012951 | 0.012951 | 0.0 | 2.13 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.07 Other | | 0.03908 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22032 -389.47382 -389.47382 26.933989 14.820795 8.6496273 57.331545 -389.47382 0 22100 -389.47385 -389.47385 -0.50494962 -0.0089673373 0.14920807 -1.6550896 -389.47385 0 22200 -389.47385 -389.47385 -0.068648968 0.015757059 -0.10364163 -0.11806233 -389.47385 0 22300 -389.47385 -389.47385 -0.031754183 -0.02370288 -0.042017135 -0.029542535 -389.47385 0 22400 -389.47385 -389.47385 -0.01620769 -0.016683139 -0.016158409 -0.015781523 -389.47385 0 22500 -389.47385 -389.47385 0.00062944895 -0.0029493932 -0.00095492118 0.0057926612 -389.47385 0 22502 -389.47385 -389.47385 -0.0040480637 -0.0041495157 -0.00402271 -0.0039719653 -389.47385 0 Loop time of 0.698871 on 1 procs for 470 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473821056 -389.473848539 -389.473848539 Force two-norm initial, final = 0.0728877 8.48667e-06 Force max component initial, final = 0.0690559 4.99828e-06 Final line search alpha, max atom move = 1 4.99828e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59626 | 0.59626 | 0.59626 | 0.0 | 85.32 Neigh | 0.0069752 | 0.0069752 | 0.0069752 | 0.0 | 1.00 Comm | 0.0134 | 0.0134 | 0.0134 | 0.0 | 1.92 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.06 Other | | 0.08169 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 22502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22502 -389.46776 -389.46776 26.717087 14.490707 8.3750773 57.285476 -389.46776 0 22600 -389.46779 -389.46779 -0.63731644 -0.93682906 -0.281217 -0.69390324 -389.46779 0 22700 -389.46779 -389.46779 -0.34689313 -0.87284068 0.078844158 -0.24668287 -389.46779 0 22800 -389.46779 -389.46779 -0.41196679 -0.25709642 0.067894596 -1.0466985 -389.46779 0 22900 -389.46779 -389.46779 -0.24916934 -0.43211437 -0.20154287 -0.1138508 -389.46779 0 23000 -389.46779 -389.46779 -0.027083471 -0.015278623 -0.071208634 0.0052368428 -389.46779 0 23049 -389.46779 -389.46779 -0.01574462 -0.021468558 -0.015283298 -0.010482004 -389.46779 0 Loop time of 0.821729 on 1 procs for 547 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 = -389.467761693 -389.467788925 -389.467788925 Force two-norm initial, final = 0.0726674 3.53063e-05 Force max component initial, final = 0.0690033 2.58609e-05 Final line search alpha, max atom move = 1 2.58609e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64765 | 0.64765 | 0.64765 | 0.0 | 78.82 Neigh | 0.0055137 | 0.0055137 | 0.0055137 | 0.0 | 0.67 Comm | 0.04356 | 0.04356 | 0.04356 | 0.0 | 5.30 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.016652 | 0.016652 | 0.016652 | 0.0 | 2.03 Other | | 0.1083 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 23049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23049 -389.46187 -389.46187 26.459626 14.11715 8.1032415 57.158485 -389.46187 0 23100 -389.46189 -389.46189 1.0766089 1.0738969 1.2095581 0.94637173 -389.46189 0 23200 -389.46189 -389.46189 -0.24315333 -0.15524976 -0.20758113 -0.3666291 -389.46189 0 23300 -389.46189 -389.46189 -0.10050285 -0.10719088 -0.050818785 -0.14349887 -389.46189 0 23400 -389.46189 -389.46189 -0.061254131 -0.06681917 -0.061982391 -0.054960832 -389.46189 0 23464 -389.46189 -389.46189 -6.7723914e-05 -0.00032848493 -0.0044353264 0.0045606396 -389.46189 0 Loop time of 0.624497 on 1 procs for 415 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 = -389.461865555 -389.46189245 -389.46189245 Force two-norm initial, final = 0.0723431 1.02191e-05 Force max component initial, final = 0.0688532 5.49361e-06 Final line search alpha, max atom move = 1 5.49361e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50693 | 0.50693 | 0.50693 | 0.0 | 81.17 Neigh | 0.0058165 | 0.0058165 | 0.0058165 | 0.0 | 0.93 Comm | 0.027494 | 0.027494 | 0.027494 | 0.0 | 4.40 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.06 Other | | 0.0838 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 23464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23464 -389.45614 -389.45614 26.195054 13.74915 7.863264 56.972747 -389.45614 0 23500 -389.45617 -389.45617 -0.059093816 0.69902056 0.37230099 -1.248603 -389.45617 0 23600 -389.45617 -389.45617 -0.36718323 -0.30136851 0.091203 -0.89138419 -389.45617 0 23700 -389.45617 -389.45617 -0.095007574 -0.16694829 -0.033000765 -0.085073663 -389.45617 0 23800 -389.45617 -389.45617 -0.026769904 -0.01896137 -0.027230145 -0.034118196 -389.45617 0 23900 -389.45617 -389.45617 9.6113494e-05 -0.0014532038 0.0014850271 0.00025651722 -389.45617 0 24000 -389.45617 -389.45617 1.6176772e-07 5.9328088e-07 4.8557947e-07 -5.9355719e-07 -389.45617 0 24100 -389.45617 -389.45617 -1.0842191e-08 5.2741637e-08 -4.190944e-08 -4.3358771e-08 -389.45617 0 24200 -389.45617 -389.45617 9.8176984e-10 -5.0729692e-09 8.5470727e-10 7.1635715e-09 -389.45617 0 24230 -389.45617 -389.45617 -1.7982228e-09 -4.403133e-10 -2.9848675e-09 -1.9694875e-09 -389.45617 0 Loop time of 0.927589 on 1 procs for 766 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 = -389.456143486 -389.456169951 -389.456169951 Force two-norm initial, final = 0.0719582 5.16632e-12 Force max component initial, final = 0.0686323 3.59598e-12 Final line search alpha, max atom move = 1 3.59598e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82684 | 0.82684 | 0.82684 | 0.0 | 89.14 Neigh | 0.0088892 | 0.0088892 | 0.0088892 | 0.0 | 0.96 Comm | 0.021805 | 0.021805 | 0.021805 | 0.0 | 2.35 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.06905 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 24230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24230 -389.45061 -389.45061 25.882208 13.330486 7.6264338 56.689706 -389.45061 0 24300 -389.45063 -389.45063 -3.2129121 -3.3634633 -3.5378463 -2.7374267 -389.45063 0 24400 -389.45063 -389.45063 0.0039017657 0.0073516987 -0.020303889 0.024657488 -389.45063 0 24500 -389.45063 -389.45063 0.017798412 0.018080823 0.015073715 0.020240698 -389.45063 0 24507 -389.45063 -389.45063 -0.0010362421 0.0032286062 -0.00082718178 -0.0055101506 -389.45063 0 Loop time of 0.273306 on 1 procs for 277 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450605537 -389.450631471 -389.450631471 Force two-norm initial, final = 0.0714492 1.24972e-05 Force max component initial, final = 0.0682941 6.63791e-06 Final line search alpha, max atom move = 1 6.63791e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23744 | 0.23744 | 0.23744 | 0.0 | 86.88 Neigh | 0.0054076 | 0.0054076 | 0.0054076 | 0.0 | 1.98 Comm | 0.00757 | 0.00757 | 0.00757 | 0.0 | 2.77 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.02 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.09 Other | | 0.0226 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 24507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24507 -389.44526 -389.44526 25.536179 12.883709 7.3951846 56.329645 -389.44526 0 24600 -389.44529 -389.44529 -1.6827726 0.39940365 -1.4880824 -3.959639 -389.44529 0 24700 -389.44529 -389.44529 -0.15797899 -0.10984056 -0.085632608 -0.27846378 -389.44529 0 24800 -389.44529 -389.44529 -0.166135 -0.34545171 -0.050494762 -0.10245852 -389.44529 0 24900 -389.44529 -389.44529 0.0041738572 -0.016671147 0.034948868 -0.0057561499 -389.44529 0 25000 -389.44529 -389.44529 0.00053546612 0.00033666807 0.00085871827 0.00041101203 -389.44529 0 25100 -389.44529 -389.44529 5.2657486e-06 1.5415381e-06 5.816614e-06 8.4390937e-06 -389.44529 0 25200 -389.44529 -389.44529 -1.4242426e-09 -4.009981e-09 3.6867806e-09 -3.9495275e-09 -389.44529 0 25287 -389.44529 -389.44529 -3.2976524e-09 -2.3002365e-09 1.0859348e-09 -8.6786556e-09 -389.44529 0 Loop time of 1.62702 on 1 procs for 780 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445260891 -389.445286249 -389.445286249 Force two-norm initial, final = 0.070846 1.15621e-11 Force max component initial, final = 0.0678631 1.04553e-11 Final line search alpha, max atom move = 1 1.04553e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4553 | 1.4553 | 1.4553 | 0.0 | 89.44 Neigh | 0.0047836 | 0.0047836 | 0.0047836 | 0.0 | 0.29 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 2.16 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.05 Other | | 0.1309 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 25287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25287 -389.44012 -389.44012 25.161262 12.401461 7.1758266 55.906497 -389.44012 0 25300 -389.44013 -389.44013 2.186641 2.9645029 1.2267142 2.368706 -389.44013 0 25400 -389.44014 -389.44014 -1.5264735 -1.8203714 -1.5501974 -1.2088516 -389.44014 0 25500 -389.44014 -389.44014 0.0015050496 0.0079163219 -0.01484942 0.011448247 -389.44014 0 25600 -389.44014 -389.44014 3.3748714e-05 6.5378237e-05 0.00058217255 -0.00054630464 -389.44014 0 25700 -389.44014 -389.44014 1.4755142e-06 2.2770411e-05 -1.3169907e-05 -5.1739611e-06 -389.44014 0 25800 -389.44014 -389.44014 1.4104818e-08 1.0432707e-08 2.9324027e-08 2.5577189e-09 -389.44014 0 25855 -389.44014 -389.44014 5.88035e-09 4.2364769e-09 5.8075592e-09 7.5970139e-09 -389.44014 0 Loop time of 0.85839 on 1 procs for 568 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440118074 -389.440142726 -389.440142726 Force two-norm initial, final = 0.0701635 1.27835e-11 Force max component initial, final = 0.067356 9.15262e-12 Final line search alpha, max atom move = 1 9.15262e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73201 | 0.73201 | 0.73201 | 0.0 | 85.28 Neigh | 0.020039 | 0.020039 | 0.020039 | 0.0 | 2.33 Comm | 0.033176 | 0.033176 | 0.033176 | 0.0 | 3.86 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.0724 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 25855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25855 -389.43518 -389.43518 24.75505 11.895144 6.9659591 55.404047 -389.43518 0 25900 -389.43521 -389.43521 0.16398377 -0.20286178 0.18177806 0.51303502 -389.43521 0 26000 -389.43521 -389.43521 0.045021452 0.03883044 0.013613451 0.082620465 -389.43521 0 26100 -389.43521 -389.43521 0.12866039 0.014443403 0.12811534 0.24342244 -389.43521 0 26200 -389.43521 -389.43521 0.049777375 0.043166719 0.071002616 0.035162788 -389.43521 0 26300 -389.43521 -389.43521 8.826306e-05 8.5015858e-05 -5.5011932e-05 0.00023478525 -389.43521 0 26400 -389.43521 -389.43521 3.9340473e-05 3.9647664e-05 4.037959e-05 3.7994166e-05 -389.43521 0 26500 -389.43521 -389.43521 7.2640475e-09 -9.4608495e-09 3.7468488e-08 -6.2154956e-09 -389.43521 0 26536 -389.43521 -389.43521 9.6030421e-09 5.8595582e-09 1.1881426e-08 1.1068142e-08 -389.43521 0 Loop time of 1.56665 on 1 procs for 681 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435184649 -389.435208554 -389.435208554 Force two-norm initial, final = 0.0693867 2.81375e-11 Force max component initial, final = 0.0667534 1.43163e-11 Final line search alpha, max atom move = 1 1.43163e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4106 | 1.4106 | 1.4106 | 0.0 | 90.04 Neigh | 0.011227 | 0.011227 | 0.011227 | 0.0 | 0.72 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 3.15 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.0945 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26536 -389.43047 -389.43047 24.317308 11.358827 6.7654243 54.827673 -389.43047 0 26600 -389.43049 -389.43049 -2.6979285 -2.893289 -2.999702 -2.2007944 -389.43049 0 26700 -389.43049 -389.43049 -0.021071103 0.01037815 -0.072842596 -0.00074886334 -389.43049 0 26800 -389.43049 -389.43049 -0.029654025 0.083843371 -0.12720822 -0.045597225 -389.43049 0 26900 -389.43049 -389.43049 -0.00016628904 -0.00048067117 -0.00013741433 0.00011921836 -389.43049 0 26968 -389.43049 -389.43049 0.00075548411 0.00021208372 0.001026286 0.0010280826 -389.43049 0 Loop time of 0.703755 on 1 procs for 432 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 = -389.430467507 -389.430490598 -389.430490598 Force two-norm initial, final = 0.0685205 1.77223e-06 Force max component initial, final = 0.0660615 1.2387e-06 Final line search alpha, max atom move = 1 1.2387e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61377 | 0.61377 | 0.61377 | 0.0 | 87.21 Neigh | 0.023966 | 0.023966 | 0.023966 | 0.0 | 3.41 Comm | 0.01235 | 0.01235 | 0.01235 | 0.0 | 1.75 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.05314 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 26968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26968 -389.42597 -389.42597 23.850907 10.79644 6.5752322 54.181048 -389.42597 0 27000 -389.42599 -389.42599 1.6710577 1.6669122 1.6792 1.667061 -389.42599 0 27100 -389.42599 -389.42599 0.49751605 0.33367505 0.030743698 1.1281294 -389.42599 0 27200 -389.42599 -389.42599 0.39336787 0.35225885 0.43226034 0.39558443 -389.42599 0 27300 -389.42599 -389.42599 0.22557525 0.5101675 0.19490614 -0.028347886 -389.42599 0 27400 -389.42599 -389.42599 -0.00061121627 -0.0029318638 -0.0053721427 0.0064703576 -389.42599 0 27500 -389.42599 -389.42599 -6.8307319e-06 -7.4775686e-06 -3.7539956e-05 2.4525328e-05 -389.42599 0 27600 -389.42599 -389.42599 -1.563484e-06 -6.6098229e-07 -3.8807806e-06 -1.4868909e-07 -389.42599 0 27700 -389.42599 -389.42599 -6.0046118e-08 -6.6498374e-08 -5.1668866e-08 -6.1971113e-08 -389.42599 0 Loop time of 0.859954 on 1 procs for 732 steps with 116 atoms 92.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.42597273 -389.425994952 -389.425994952 Force two-norm initial, final = 0.0675708 1.36194e-10 Force max component initial, final = 0.065285 8.01296e-11 Final line search alpha, max atom move = 1 8.01296e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75886 | 0.75886 | 0.75886 | 0.0 | 88.24 Neigh | 0.0086174 | 0.0086174 | 0.0086174 | 0.0 | 1.00 Comm | 0.022253 | 0.022253 | 0.022253 | 0.0 | 2.59 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.08 Other | | 0.06936 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 27700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27700 -389.42171 -389.42171 23.355142 10.207672 6.3924082 53.465345 -389.42171 0 27800 -389.42173 -389.42173 -1.6382438 -2.6488442 -0.46612083 -1.7997664 -389.42173 0 27900 -389.42173 -389.42173 -0.2022309 -0.39071808 -0.27135288 0.055378269 -389.42173 0 28000 -389.42173 -389.42173 -0.065053997 -0.16728197 0.060266152 -0.088146171 -389.42173 0 28100 -389.42173 -389.42173 0.0032100073 0.0029928666 0.0077951193 -0.001157964 -389.42173 0 28200 -389.42173 -389.42173 0.00014255666 0.00022109668 8.1991319e-05 0.00012458198 -389.42173 0 28300 -389.42173 -389.42173 9.4821771e-07 2.1320891e-06 6.2274763e-07 8.9816382e-08 -389.42173 0 28345 -389.42173 -389.42173 3.4216795e-08 3.0131273e-08 2.6178518e-08 4.6340594e-08 -389.42173 0 Loop time of 0.972102 on 1 procs for 645 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 = -389.421705647 -389.421726951 -389.421726951 Force two-norm initial, final = 0.0665393 1.90673e-10 Force max component initial, final = 0.0644251 5.58384e-11 Final line search alpha, max atom move = 1 5.58384e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83342 | 0.83342 | 0.83342 | 0.0 | 85.73 Neigh | 0.011448 | 0.011448 | 0.011448 | 0.0 | 1.18 Comm | 0.035227 | 0.035227 | 0.035227 | 0.0 | 3.62 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.07 Other | | 0.09125 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28345 -389.41767 -389.41767 22.833176 9.5952408 6.2199584 52.684329 -389.41767 0 28400 -389.41769 -389.41769 -0.62159738 -6.1686378 0.020842637 4.283003 -389.41769 0 28500 -389.41769 -389.41769 -0.11140777 -0.10388538 -0.11724131 -0.11309662 -389.41769 0 28600 -389.41769 -389.41769 0.014227619 0.019770359 0.022122466 0.00079003154 -389.41769 0 28700 -389.41769 -389.41769 0.090263583 0.095822794 0.087253911 0.087714043 -389.41769 0 28703 -389.41769 -389.41769 -0.022731004 -0.019941584 -0.025504603 -0.022746825 -389.41769 0 Loop time of 0.408424 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 = energy tolerance Energy initial, next-to-last, final = -389.417670842 -389.417691187 -389.417691187 Force two-norm initial, final = 0.0654319 4.87787e-05 Force max component initial, final = 0.0634864 3.07359e-05 Final line search alpha, max atom move = 1 3.07359e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3488 | 0.3488 | 0.3488 | 0.0 | 85.40 Neigh | 0.011946 | 0.011946 | 0.011946 | 0.0 | 2.92 Comm | 0.011676 | 0.011676 | 0.011676 | 0.0 | 2.86 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.09 Other | | 0.03553 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 28703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28703 -389.41387 -389.41387 22.262343 8.9397713 6.0328631 51.814394 -389.41387 0 28800 -389.41389 -389.41389 -1.7325084 -1.0005376 -3.3956062 -0.80138152 -389.41389 0 28900 -389.41389 -389.41389 -0.49766003 -1.1793034 -0.69714511 0.38346844 -389.41389 0 29000 -389.41389 -389.41389 -0.77410108 -0.98888078 -0.087989503 -1.2454329 -389.41389 0 29100 -389.41389 -389.41389 -0.087063196 -0.064882462 -0.18564228 -0.010664841 -389.41389 0 29200 -389.41389 -389.41389 -0.024847111 -0.049871987 -0.0029131036 -0.021756244 -389.41389 0 29300 -389.41389 -389.41389 -0.0027812989 -0.0012743481 -0.0067861782 -0.0002833702 -389.41389 0 29306 -389.41389 -389.41389 -0.0083376484 -0.002659223 -0.015785459 -0.0065682632 -389.41389 0 Loop time of 1.01634 on 1 procs for 603 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413872169 -389.413891528 -389.413891528 Force two-norm initial, final = 0.0642142 2.27361e-05 Force max component initial, final = 0.0624404 1.90239e-05 Final line search alpha, max atom move = 1 1.90239e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89445 | 0.89445 | 0.89445 | 0.0 | 88.01 Neigh | 0.0063531 | 0.0063531 | 0.0063531 | 0.0 | 0.63 Comm | 0.017746 | 0.017746 | 0.017746 | 0.0 | 1.75 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.09705 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29306 -389.41031 -389.41031 21.707228 8.3013024 5.8950448 50.925336 -389.41031 0 29400 -389.41033 -389.41033 0.33670616 0.29486285 0.43373198 0.28152365 -389.41033 0 29500 -389.41033 -389.41033 -0.00685188 -0.010157944 -0.012456371 0.0020586745 -389.41033 0 29600 -389.41033 -389.41033 -0.037811919 -0.042656435 -0.042111222 -0.0286681 -389.41033 0 29700 -389.41033 -389.41033 -1.2267463e-05 -0.00015716535 0.00020725201 -8.6889048e-05 -389.41033 0 29800 -389.41033 -389.41033 3.7925305e-10 -2.9831543e-09 6.8751575e-09 -2.7542441e-09 -389.41033 0 29838 -389.41033 -389.41033 -2.6946705e-08 -2.8231324e-08 -1.7133567e-08 -3.5475224e-08 -389.41033 0 Loop time of 0.75434 on 1 procs for 532 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 = -389.410312766 -389.410331124 -389.410331124 Force two-norm initial, final = 0.0629905 5.90211e-11 Force max component initial, final = 0.0613713 4.27509e-11 Final line search alpha, max atom move = 1 4.27509e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65697 | 0.65697 | 0.65697 | 0.0 | 87.09 Neigh | 0.007328 | 0.007328 | 0.007328 | 0.0 | 0.97 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 2.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.09 Other | | 0.07189 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 29838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29838 -389.407 -389.407 21.12209 7.6277723 5.7727626 49.965734 -389.407 0 29900 -389.40701 -389.40701 -0.53692488 -0.47516344 -0.64390341 -0.49170779 -389.40701 0 30000 -389.40701 -389.40701 -0.5442521 -0.72657481 -0.26925194 -0.63692956 -389.40701 0 30100 -389.40701 -389.40701 -0.30628034 -0.42589572 -0.1358123 -0.35713299 -389.40701 0 30200 -389.40701 -389.40701 0.00044456653 -0.0075326793 -0.0014904038 0.010356783 -389.40701 0 30300 -389.40701 -389.40701 0.014204772 0.015779893 0.012999701 0.013834722 -389.40701 0 30315 -389.40701 -389.40701 -7.7990356e-05 -4.1937356e-05 -0.00011601762 -7.6016096e-05 -389.40701 0 Loop time of 0.671313 on 1 procs for 477 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 = -389.406995121 -389.407012438 -389.407012438 Force two-norm initial, final = 0.0616855 8.23341e-07 Force max component initial, final = 0.060217 1.54148e-07 Final line search alpha, max atom move = 1 1.54148e-07 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58581 | 0.58581 | 0.58581 | 0.0 | 87.26 Neigh | 0.0057085 | 0.0057085 | 0.0057085 | 0.0 | 0.85 Comm | 0.030835 | 0.030835 | 0.030835 | 0.0 | 4.59 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.08 Other | | 0.04834 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30315 -389.40392 -389.40392 20.507113 6.9331275 5.6448481 48.943364 -389.40392 0 30400 -389.40394 -389.40394 0.04410057 -0.065470475 0.11105043 0.086721757 -389.40394 0 30467 -389.40394 -389.40394 0.021623392 0.019156491 0.027574355 0.01813933 -389.40394 0 Loop time of 0.178453 on 1 procs for 152 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403920977 -389.403937258 -389.403937258 Force two-norm initial, final = 0.0603096 6.65241e-05 Force max component initial, final = 0.0589869 3.32347e-05 Final line search alpha, max atom move = 1 3.32347e-05 Iterations, force evaluations = 152 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15378 | 0.15378 | 0.15378 | 0.0 | 86.17 Neigh | 0.0044806 | 0.0044806 | 0.0044806 | 0.0 | 2.51 Comm | 0.0049076 | 0.0049076 | 0.0049076 | 0.0 | 2.75 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.09 Other | | 0.0151 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 30467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30467 -389.40109 -389.40109 19.89336 6.2409581 5.5527775 47.886346 -389.40109 0 30500 -389.4011 -389.4011 -0.53822482 -1.211948 1.4755716 -1.8782981 -389.4011 0 30600 -389.40111 -389.40111 -0.17589397 -0.24116968 -0.11666224 -0.16985 -389.40111 0 30700 -389.40111 -389.40111 -0.15882892 -0.15051571 -0.095286677 -0.23068439 -389.40111 0 30800 -389.40111 -389.40111 -0.093043922 -0.12371908 -0.0537893 -0.10162338 -389.40111 0 30900 -389.40111 -389.40111 0.00049161772 0.012735247 -0.04702092 0.035760526 -389.40111 0 31000 -389.40111 -389.40111 -0.00014616191 -0.00018496471 0.00016983845 -0.00042335946 -389.40111 0 31061 -389.40111 -389.40111 -1.9046374e-06 1.8409901e-05 -1.774718e-05 -6.3766336e-06 -389.40111 0 Loop time of 0.676414 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401091576 -389.401106741 -389.401106741 Force two-norm initial, final = 0.0589073 3.72758e-08 Force max component initial, final = 0.0577149 2.21893e-08 Final line search alpha, max atom move = 1 2.21893e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5916 | 0.5916 | 0.5916 | 0.0 | 87.46 Neigh | 0.0054379 | 0.0054379 | 0.0054379 | 0.0 | 0.80 Comm | 0.018409 | 0.018409 | 0.018409 | 0.0 | 2.72 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.10 Other | | 0.06017 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 31061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31061 -389.39851 -389.39851 19.21796 5.4968554 5.4132512 46.743773 -389.39851 0 31100 -389.39852 -389.39852 4.0946378 2.1063911 3.7395465 6.4379758 -389.39852 0 31200 -389.39852 -389.39852 -0.19615087 -0.13187798 -0.20788245 -0.24869218 -389.39852 0 31300 -389.39852 -389.39852 -0.24863535 -0.34478909 -0.25962181 -0.14149516 -389.39852 0 31400 -389.39852 -389.39852 -0.20355771 -0.15343514 -0.057360974 -0.39987702 -389.39852 0 31500 -389.39852 -389.39852 0.0036247111 0.0078174246 -0.0045509806 0.0076076894 -389.39852 0 31600 -389.39852 -389.39852 0.0029856318 0.004258358 0.0018479752 0.0028505623 -389.39852 0 31700 -389.39852 -389.39852 4.5586637e-05 4.8254555e-05 4.0686607e-05 4.7818749e-05 -389.39852 0 31800 -389.39852 -389.39852 -2.452323e-07 2.0449117e-07 1.4885565e-07 -1.0890437e-06 -389.39852 0 31873 -389.39852 -389.39852 -9.9831752e-08 -8.2885475e-08 -1.2593394e-07 -9.0675842e-08 -389.39852 0 Loop time of 1.32786 on 1 procs for 812 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 = -389.398507159 -389.398521398 -389.398521398 Force two-norm initial, final = 0.0573973 2.13957e-10 Force max component initial, final = 0.0563397 1.51795e-10 Final line search alpha, max atom move = 1 1.51795e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 89.18 Neigh | 0.005563 | 0.005563 | 0.005563 | 0.0 | 0.42 Comm | 0.023663 | 0.023663 | 0.023663 | 0.0 | 1.78 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1135 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 31873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31873 -389.39617 -389.39617 18.543826 4.7562254 5.3052642 45.569989 -389.39617 0 31900 -389.39618 -389.39618 0.33255819 -0.83764189 2.0157987 -0.18048227 -389.39618 0 32000 -389.39618 -389.39618 0.96617398 0.56468612 -0.023484899 2.3573207 -389.39618 0 32100 -389.39618 -389.39618 0.73864882 0.71586873 0.80120911 0.69886862 -389.39618 0 32200 -389.39618 -389.39618 0.34010702 0.14136533 0.21893592 0.6600198 -389.39618 0 32300 -389.39618 -389.39618 -0.21902766 -0.3570712 -0.17359032 -0.12642147 -389.39618 0 32400 -389.39618 -389.39618 -0.055081998 0.070063838 -0.098812136 -0.1364977 -389.39618 0 32500 -389.39618 -389.39618 -0.045428017 -0.011050011 -0.063540252 -0.061693788 -389.39618 0 32600 -389.39618 -389.39618 -0.06887468 -0.076499183 -0.080936724 -0.049188133 -389.39618 0 32700 -389.39618 -389.39618 -5.3484004e-06 1.7555849e-05 -4.144285e-05 7.8417998e-06 -389.39618 0 32749 -389.39618 -389.39618 9.5723046e-07 1.0203007e-06 9.1550175e-07 9.3588894e-07 -389.39618 0 Loop time of 1.07645 on 1 procs for 876 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396167906 -389.396181145 -389.396181145 Force two-norm initial, final = 0.0558671 3.31569e-09 Force max component initial, final = 0.0549267 1.22984e-09 Final line search alpha, max atom move = 1 1.22984e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95027 | 0.95027 | 0.95027 | 0.0 | 88.28 Neigh | 0.0036049 | 0.0036049 | 0.0036049 | 0.0 | 0.33 Comm | 0.027794 | 0.027794 | 0.027794 | 0.0 | 2.58 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.09365 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 32749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32749 -389.39407 -389.39407 17.852461 4.0041601 5.2016474 44.351577 -389.39407 0 32800 -389.39408 -389.39408 -0.41544704 -0.72953301 0.39105157 -0.90785969 -389.39408 0 32900 -389.39409 -389.39409 0.15541737 0.12047722 0.17787941 0.16789547 -389.39409 0 33000 -389.39409 -389.39409 -0.00015417079 -0.0033545886 -0.00097923013 0.0038713063 -389.39409 0 33100 -389.39409 -389.39409 -4.0035728e-06 3.6939982e-06 -5.5075737e-05 3.937102e-05 -389.39409 0 33200 -389.39409 -389.39409 6.6451626e-10 2.4476722e-09 2.046649e-10 -6.5878829e-10 -389.39409 0 33278 -389.39409 -389.39409 -7.8800467e-09 -5.7924105e-09 -9.3797463e-09 -8.4679834e-09 -389.39409 0 Loop time of 0.631689 on 1 procs for 529 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 = -389.394073051 -389.394085319 -389.394085319 Force two-norm initial, final = 0.0542955 2.0112e-11 Force max component initial, final = 0.0534598 1.13066e-11 Final line search alpha, max atom move = 1 1.13066e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.5384 | 0.5384 | 0.0 | 85.23 Neigh | 0.0062475 | 0.0062475 | 0.0062475 | 0.0 | 0.99 Comm | 0.015836 | 0.015836 | 0.015836 | 0.0 | 2.51 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.08 Other | | 0.0706 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19502 ave 19502 max 19502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19502 Ave neighs/atom = 168.121 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 : 33278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33278 -389.39222 -389.39222 17.145633 3.243029 5.1009104 43.09296 -389.39222 0 33300 -389.39223 -389.39223 0.5386974 -1.8247438 3.7110571 -0.27022112 -389.39223 0 33400 -389.39223 -389.39223 0.48874942 1.5309944 -0.55821322 0.49346708 -389.39223 0 33500 -389.39223 -389.39223 0.44866056 -0.027818639 0.78809818 0.58570213 -389.39223 0 33600 -389.39223 -389.39223 0.53741865 0.33708069 0.71820902 0.55696624 -389.39223 0 33700 -389.39223 -389.39223 -0.00010328795 0.00037611074 -0.0016012594 0.00091528477 -389.39223 0 33800 -389.39223 -389.39223 1.0578263e-06 -3.5920172e-05 3.5477483e-05 3.6161683e-06 -389.39223 0 33813 -389.39223 -389.39223 -1.8275829e-05 -2.0751154e-05 -7.8600731e-05 4.4524397e-05 -389.39223 0 Loop time of 0.701765 on 1 procs for 535 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392221365 -389.392232696 -389.392232696 Force two-norm initial, final = 0.0526892 1.31334e-07 Force max component initial, final = 0.0519442 9.47496e-08 Final line search alpha, max atom move = 1 9.47496e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60338 | 0.60338 | 0.60338 | 0.0 | 85.98 Neigh | 0.0028603 | 0.0028603 | 0.0028603 | 0.0 | 0.41 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 2.37 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.08 Other | | 0.07815 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 33813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33813 -389.39061 -389.39061 16.422664 2.4734431 5.0002947 41.794254 -389.39061 0 33900 -389.39062 -389.39062 0.065333893 0.036582745 0.017358446 0.14206049 -389.39062 0 34000 -389.39062 -389.39062 0.061356304 0.25399021 -0.023462702 -0.046458595 -389.39062 0 34081 -389.39062 -389.39062 -0.0023937698 0.00099042488 -0.0078173517 -0.00035438249 -389.39062 0 Loop time of 0.362697 on 1 procs for 268 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.390611074 -389.390621503 -389.390621503 Force two-norm initial, final = 0.0510499 1.53067e-05 Force max component initial, final = 0.0503802 9.42371e-06 Final line search alpha, max atom move = 1 9.42371e-06 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30591 | 0.30591 | 0.30591 | 0.0 | 84.34 Neigh | 0.0052986 | 0.0052986 | 0.0052986 | 0.0 | 1.46 Comm | 0.0085645 | 0.0085645 | 0.0085645 | 0.0 | 2.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.08 Other | | 0.04258 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 34081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34081 -389.38924 -389.38924 15.684816 1.6991467 4.8928805 40.462422 -389.38924 0 34100 -389.38925 -389.38925 -1.1308306 3.3405246 -1.7799718 -4.9530444 -389.38925 0 34200 -389.38925 -389.38925 -0.78910858 -1.0923148 -0.39186507 -0.88314582 -389.38925 0 34300 -389.38925 -389.38925 -0.5506067 -0.25996908 -0.93997269 -0.45187833 -389.38925 0 34400 -389.38925 -389.38925 -0.59220641 -0.90732637 -0.18206246 -0.68723038 -389.38925 0 34500 -389.38925 -389.38925 -0.31693756 -0.24499796 -0.35097819 -0.35483653 -389.38925 0 34600 -389.38925 -389.38925 -0.090573945 -0.086228183 -0.043933909 -0.14155974 -389.38925 0 34700 -389.38925 -389.38925 0.071367907 0.087011765 0.073698268 0.053393688 -389.38925 0 34800 -389.38925 -389.38925 -7.2104377e-05 -9.7458849e-05 -0.00060024833 0.00048139405 -389.38925 0 34900 -389.38925 -389.38925 -5.801753e-08 -9.8388486e-07 -4.1875974e-07 1.228592e-06 -389.38925 0 35000 -389.38925 -389.38925 -2.5286994e-08 -1.9735161e-08 -1.0238536e-07 4.6259542e-08 -389.38925 0 35086 -389.38925 -389.38925 -4.325107e-08 -1.9839441e-08 -6.3313643e-08 -4.6600127e-08 -389.38925 0 Loop time of 1.24287 on 1 procs for 1005 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 = -389.389239894 -389.38924945 -389.38924945 Force two-norm initial, final = 0.0493868 9.80704e-11 Force max component initial, final = 0.0487761 7.63256e-11 Final line search alpha, max atom move = 1 7.63256e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 87.29 Neigh | 0.0042841 | 0.0042841 | 0.0042841 | 0.0 | 0.34 Comm | 0.029917 | 0.029917 | 0.029917 | 0.0 | 2.41 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.08 Other | | 0.1226 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 35086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35086 -389.3881 -389.3881 14.941594 0.91909731 4.8056384 39.100046 -389.3881 0 35100 -389.38811 -389.38811 -1.1362495 0.23559612 -3.2915027 -0.35284186 -389.38811 0 35200 -389.38811 -389.38811 -0.59410793 -0.33020513 -0.61194838 -0.84017028 -389.38811 0 35300 -389.38811 -389.38811 -0.038594043 0.064799238 -0.098759283 -0.081822083 -389.38811 0 35400 -389.38811 -389.38811 -0.022233732 -0.033268342 0.028608298 -0.062041152 -389.38811 0 35500 -389.38811 -389.38811 -0.00017327397 -4.5809737e-05 -0.0003028804 -0.00017113179 -389.38811 0 35600 -389.38811 -389.38811 -5.17553e-06 4.6775173e-06 -1.054009e-05 -9.6640175e-06 -389.38811 0 35699 -389.38811 -389.38811 -6.5172349e-08 -5.3262469e-08 -7.6247163e-08 -6.6007413e-08 -389.38811 0 Loop time of 0.938301 on 1 procs for 613 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388104971 -389.388113742 -389.388113742 Force two-norm initial, final = 0.047709 1.3791e-10 Force max component initial, final = 0.047135 9.19194e-11 Final line search alpha, max atom move = 1 9.19194e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79934 | 0.79934 | 0.79934 | 0.0 | 85.19 Neigh | 0.0034289 | 0.0034289 | 0.0034289 | 0.0 | 0.37 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 3.31 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.07 Other | | 0.1037 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 35699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35699 -389.3872 -389.3872 14.188549 0.14072194 4.7146895 37.710235 -389.3872 0 35700 -389.3872 -389.3872 -11.71983 -18.687212 -16.766486 0.29420665 -389.3872 0 35800 -389.38721 -389.38721 -0.76414902 0.095542427 -1.203766 -1.1842234 -389.38721 0 35900 -389.38721 -389.38721 -0.31513145 -0.48756489 -0.07814468 -0.37968479 -389.38721 0 36000 -389.38721 -389.38721 -0.21447646 -0.10135721 -0.41405131 -0.12802085 -389.38721 0 36100 -389.38721 -389.38721 -0.00035614871 -0.00031972448 -0.00031512119 -0.00043360045 -389.38721 0 36200 -389.38721 -389.38721 -2.4741959e-05 -2.1161139e-05 -2.9493775e-05 -2.3570964e-05 -389.38721 0 36300 -389.38721 -389.38721 1.307941e-07 7.8155396e-08 1.3099249e-07 1.8323443e-07 -389.38721 0 36327 -389.38721 -389.38721 1.2331651e-08 2.2910258e-09 -9.6002132e-09 4.430414e-08 -389.38721 0 Loop time of 0.725906 on 1 procs for 628 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387203081 -389.387211102 -389.387211102 Force two-norm initial, final = 0.0460192 5.9408e-11 Force max component initial, final = 0.0454607 5.34086e-11 Final line search alpha, max atom move = 1 5.34086e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64599 | 0.64599 | 0.64599 | 0.0 | 88.99 Neigh | 0.0029719 | 0.0029719 | 0.0029719 | 0.0 | 0.41 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 2.48 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.08 Other | | 0.05817 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 36327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36327 -389.38653 -389.38653 13.430129 -0.6365115 4.6282958 36.298601 -389.38653 0 36400 -389.38654 -389.38654 -0.64315285 -1.4505568 -0.31248923 -0.16641251 -389.38654 0 36500 -389.38654 -389.38654 -0.50058364 -0.97733392 -0.28097031 -0.2434467 -389.38654 0 36600 -389.38654 -389.38654 -0.29381733 -0.70739144 0.015066971 -0.18912753 -389.38654 0 36700 -389.38654 -389.38654 -0.018126999 -0.081708573 0.04679905 -0.019471474 -389.38654 0 36800 -389.38654 -389.38654 -0.00085573308 -0.00085223001 -0.00079172561 -0.00092324361 -389.38654 0 36900 -389.38654 -389.38654 -1.2288763e-05 -1.61978e-05 -1.1003965e-05 -9.6645227e-06 -389.38654 0 37000 -389.38654 -389.38654 -8.6204963e-08 -8.9876518e-08 -7.6135229e-08 -9.2603142e-08 -389.38654 0 37100 -389.38654 -389.38654 1.6912874e-08 2.0624653e-08 1.7624914e-08 1.2489055e-08 -389.38654 0 37115 -389.38654 -389.38654 3.8358084e-09 5.0442743e-09 4.3753607e-09 2.0877902e-09 -389.38654 0 Loop time of 1.03633 on 1 procs for 788 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 = -389.386530462 -389.386537788 -389.386537788 Force two-norm initial, final = 0.0443274 9.19597e-12 Force max component initial, final = 0.04376 6.08135e-12 Final line search alpha, max atom move = 1 6.08135e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93961 | 0.93961 | 0.93961 | 0.0 | 90.67 Neigh | 0.0043509 | 0.0043509 | 0.0043509 | 0.0 | 0.42 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 2.11 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.07 Other | | 0.06958 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37115 -389.38608 -389.38608 12.666902 -1.4095315 4.5437502 34.866486 -389.38608 0 37200 -389.38609 -389.38609 0.023351212 0.10517659 -0.034319033 -0.0008039206 -389.38609 0 37300 -389.38609 -389.38609 0.03475232 0.053199774 0.031617348 0.019439838 -389.38609 0 37400 -389.38609 -389.38609 -8.2517785e-05 -5.5894535e-05 3.7324493e-05 -0.00022898331 -389.38609 0 37470 -389.38609 -389.38609 5.2720071e-06 5.3148038e-06 5.4636164e-06 5.0376011e-06 -389.38609 0 Loop time of 0.69122 on 1 procs for 355 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 = -389.386082914 -389.386089604 -389.386089604 Force two-norm initial, final = 0.0426373 1.56194e-08 Force max component initial, final = 0.0420344 6.58705e-09 Final line search alpha, max atom move = 1 6.58705e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56877 | 0.56877 | 0.56877 | 0.0 | 82.28 Neigh | 0.0057156 | 0.0057156 | 0.0057156 | 0.0 | 0.83 Comm | 0.041644 | 0.041644 | 0.041644 | 0.0 | 6.02 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.07 Other | | 0.07455 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37470 -389.38586 -389.38586 11.899964 -2.1767898 4.4597614 33.416921 -389.38586 0 37500 -389.38586 -389.38586 -0.20297977 0.72736212 -1.5132305 0.17692907 -389.38586 0 37600 -389.38586 -389.38586 0.32582664 0.10896679 0.55181712 0.316696 -389.38586 0 37700 -389.38586 -389.38586 0.10004029 -0.08920899 0.18738051 0.20194934 -389.38586 0 37800 -389.38586 -389.38586 0.017566206 0.028034949 -0.0095854667 0.034249137 -389.38586 0 37858 -389.38586 -389.38586 0.00021696526 -0.0027113797 0.00012714423 0.0032351313 -389.38586 0 Loop time of 0.452581 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385855791 -389.385861904 -389.385861904 Force two-norm initial, final = 0.0409549 8.37326e-06 Force max component initial, final = 0.0402877 3.90021e-06 Final line search alpha, max atom move = 1 3.90021e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39331 | 0.39331 | 0.39331 | 0.0 | 86.90 Neigh | 0.0060561 | 0.0060561 | 0.0060561 | 0.0 | 1.34 Comm | 0.012646 | 0.012646 | 0.012646 | 0.0 | 2.79 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.10 Other | | 0.04004 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37858 -389.38584 -389.38584 11.132696 -2.9384969 4.3769885 31.959597 -389.38584 0 37900 -389.38585 -389.38585 -0.33969047 -0.13432091 2.6595618 -3.5443123 -389.38585 0 37994 -389.38585 -389.38585 -0.03248827 0.0057309572 -0.047897863 -0.055297903 -389.38585 0 Loop time of 0.167692 on 1 procs for 136 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385844013 -389.385849597 -389.385849597 Force two-norm initial, final = 0.0392946 0.000146396 Force max component initial, final = 0.0385315 6.66674e-05 Final line search alpha, max atom move = 1 6.66674e-05 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14226 | 0.14226 | 0.14226 | 0.0 | 84.83 Neigh | 0.0055373 | 0.0055373 | 0.0055373 | 0.0 | 3.30 Comm | 0.004807 | 0.004807 | 0.004807 | 0.0 | 2.87 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.10 Other | | 0.0149 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 37994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37994 -389.38604 -389.38604 10.330988 -3.6795413 4.2445175 30.427988 -389.38604 0 38000 -389.38604 -389.38604 -0.57923851 -1.3725057 -0.91385329 0.54864352 -389.38604 0 38100 -389.38605 -389.38605 0.46073792 0.5055166 0.86103745 0.015659698 -389.38605 0 38200 -389.38605 -389.38605 0.012259513 0.0105692 0.019638588 0.0065707497 -389.38605 0 38300 -389.38605 -389.38605 -0.0010254569 -0.00087981768 -0.0012080046 -0.00098854859 -389.38605 0 38400 -389.38605 -389.38605 -4.8093404e-07 1.1748476e-06 -2.1210121e-06 -4.9663762e-07 -389.38605 0 38426 -389.38605 -389.38605 -1.548476e-07 -3.985627e-07 1.661251e-07 -2.3210519e-07 -389.38605 0 Loop time of 0.754691 on 1 procs for 432 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386042095 -389.386047182 -389.386047182 Force two-norm initial, final = 0.0375652 8.61117e-10 Force max component initial, final = 0.0366856 4.80543e-10 Final line search alpha, max atom move = 1 4.80543e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67632 | 0.67632 | 0.67632 | 0.0 | 89.62 Neigh | 0.005024 | 0.005024 | 0.005024 | 0.0 | 0.67 Comm | 0.013638 | 0.013638 | 0.013638 | 0.0 | 1.81 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.07 Other | | 0.05909 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 38426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38426 -389.38644 -389.38644 9.5964639 -4.4209307 4.2051161 29.005206 -389.38644 0 38500 -389.38645 -389.38645 -0.027701576 -0.19835283 0.0044811775 0.11076693 -389.38645 0 38600 -389.38645 -389.38645 -0.066440283 -0.15142491 -0.026947649 -0.020948289 -389.38645 0 38700 -389.38645 -389.38645 -0.025029682 -0.056210847 -0.03193139 0.013053191 -389.38645 0 38800 -389.38645 -389.38645 -0.0049800062 -0.079558 0.025768605 0.038849377 -389.38645 0 38900 -389.38645 -389.38645 9.055725e-06 0.0010176204 -0.00065393128 -0.00033652198 -389.38645 0 39000 -389.38645 -389.38645 6.8931647e-07 -3.5369173e-06 8.272373e-07 4.7776295e-06 -389.38645 0 39100 -389.38645 -389.38645 -6.1184745e-09 -3.9428084e-08 1.8639349e-07 -1.6532083e-07 -389.38645 0 39166 -389.38645 -389.38645 6.7077744e-10 1.022905e-09 -4.9461951e-10 1.4840468e-09 -389.38645 0 Loop time of 1.34892 on 1 procs for 740 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.386443948 -389.386448687 -389.386448687 Force two-norm initial, final = 0.03603 3.34418e-12 Force max component initial, final = 0.0349708 1.78924e-12 Final line search alpha, max atom move = 1 1.78924e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 89.15 Neigh | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 0.34 Comm | 0.022459 | 0.022459 | 0.022459 | 0.0 | 1.66 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.06 Other | | 0.1183 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 39166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39166 -389.38704 -389.38704 8.8313673 -5.1449908 4.1155383 27.523554 -389.38704 0 39200 -389.38705 -389.38705 -0.081289797 -0.13377523 -0.085528042 -0.024566116 -389.38705 0 39300 -389.38705 -389.38705 0.13334336 0.14184721 0.4051469 -0.14696404 -389.38705 0 39400 -389.38705 -389.38705 0.034309033 0.060069825 0.028682279 0.014174995 -389.38705 0 39500 -389.38705 -389.38705 0.033839672 -0.059150923 0.070928486 0.089741454 -389.38705 0 39587 -389.38705 -389.38705 -0.00012561704 -0.0015701719 0.0073263092 -0.0061329885 -389.38705 0 Loop time of 0.592168 on 1 procs for 421 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 = -389.387043343 -389.387047737 -389.387047737 Force two-norm initial, final = 0.0344507 1.1947e-05 Force max component initial, final = 0.0331849 8.83344e-06 Final line search alpha, max atom move = 1 8.83344e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53255 | 0.53255 | 0.53255 | 0.0 | 89.93 Neigh | 0.0048838 | 0.0048838 | 0.0048838 | 0.0 | 0.82 Comm | 0.012858 | 0.012858 | 0.012858 | 0.0 | 2.17 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.08 Other | | 0.0413 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 39587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39587 -389.38783 -389.38783 8.0702307 -5.8537933 4.0293581 26.035127 -389.38783 0 39600 -389.38784 -389.38784 1.3448776 1.1273395 1.4366265 1.4706667 -389.38784 0 39700 -389.38784 -389.38784 0.29271655 0.58961555 0.041224565 0.24730954 -389.38784 0 39800 -389.38784 -389.38784 0.40038521 0.61265735 0.20965236 0.37884591 -389.38784 0 39900 -389.38784 -389.38784 0.044944309 0.05155282 0.10128213 -0.018002024 -389.38784 0 40000 -389.38784 -389.38784 -0.0010463309 -0.00032317271 -0.0011056654 -0.0017101545 -389.38784 0 40100 -389.38784 -389.38784 -5.5622018e-05 6.2127148e-06 -7.05749e-05 -0.00010250387 -389.38784 0 40200 -389.38784 -389.38784 -1.9973114e-06 -2.3290409e-06 3.2369425e-07 -3.9865875e-06 -389.38784 0 40300 -389.38784 -389.38784 -1.093591e-08 -1.36781e-07 -3.7303488e-08 1.4127676e-07 -389.38784 0 40370 -389.38784 -389.38784 -8.2052612e-09 5.8091543e-09 -1.8735377e-08 -1.1689561e-08 -389.38784 0 Loop time of 1.24401 on 1 procs for 783 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 = -389.38783342 -389.387837524 -389.387837524 Force two-norm initial, final = 0.032908 3.04898e-11 Force max component initial, final = 0.0313908 2.25898e-11 Final line search alpha, max atom move = 1 2.25898e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 90.67 Neigh | 0.0048969 | 0.0048969 | 0.0048969 | 0.0 | 0.39 Comm | 0.023212 | 0.023212 | 0.023212 | 0.0 | 1.87 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.087 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 40370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40370 -389.38881 -389.38881 7.3203587 -6.539583 3.9299528 24.570706 -389.38881 0 40400 -389.38881 -389.38881 -0.15238265 0.63226032 0.085761336 -1.1751696 -389.38881 0 40500 -389.38881 -389.38881 -0.039547807 -0.044801696 -0.054300857 -0.019540868 -389.38881 0 40600 -389.38881 -389.38881 -0.0018241009 -0.0017254161 -0.0019777044 -0.001769182 -389.38881 0 40620 -389.38881 -389.38881 -0.001410574 -0.0029030571 0.00091142343 -0.0022400883 -389.38881 0 Loop time of 0.244628 on 1 procs for 250 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 = -389.38880695 -389.388810814 -389.388810814 Force two-norm initial, final = 0.0314357 4.6638e-06 Force max component initial, final = 0.0296255 3.50039e-06 Final line search alpha, max atom move = 1 3.50039e-06 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2154 | 0.2154 | 0.2154 | 0.0 | 88.05 Neigh | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.66 Comm | 0.006711 | 0.006711 | 0.006711 | 0.0 | 2.74 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.09 Other | | 0.02062 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 40620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40620 -389.38996 -389.38996 6.5769647 -7.2109846 3.8365298 23.105349 -389.38996 0 40700 -389.38996 -389.38996 -0.049153862 -0.035265565 -0.3384844 0.22628838 -389.38996 0 40800 -389.38996 -389.38996 -0.00036969053 0.00011360021 -0.0012764085 5.3736746e-05 -389.38996 0 40900 -389.38996 -389.38996 2.3388754e-05 -5.7223654e-06 7.1110392e-05 4.7782348e-06 -389.38996 0 41000 -389.38996 -389.38996 -7.4937087e-08 -2.0823732e-07 -9.2123071e-08 7.5549126e-08 -389.38996 0 41100 -389.38996 -389.38996 6.2578026e-08 4.1025649e-08 7.1496484e-08 7.5211946e-08 -389.38996 0 41200 -389.38996 -389.38996 -9.0625087e-10 -2.5456139e-09 -2.2356337e-09 2.062495e-09 -389.38996 0 41300 -389.38996 -389.38996 4.1655687e-09 1.3439172e-08 5.9452645e-09 -6.8877305e-09 -389.38996 0 41309 -389.38996 -389.38996 -2.0921919e-09 1.2962464e-09 1.3771952e-09 -8.9500172e-09 -389.38996 0 Loop time of 0.695661 on 1 procs for 689 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389956286 -389.389959958 -389.389959958 Force two-norm initial, final = 0.0300154 1.42253e-11 Force max component initial, final = 0.027859 1.07912e-11 Final line search alpha, max atom move = 1 1.07912e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61889 | 0.61889 | 0.61889 | 0.0 | 88.96 Neigh | 0.001735 | 0.001735 | 0.001735 | 0.0 | 0.25 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 2.59 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.10 Other | | 0.05619 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 41309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41309 -389.39127 -389.39127 5.8498145 -7.8536433 3.7411324 21.661954 -389.39127 0 41400 -389.39128 -389.39128 0.0038474994 -0.016132768 0.018031281 0.0096439849 -389.39128 0 41500 -389.39128 -389.39128 0.0013269202 0.0023333593 -0.0022301742 0.0038775754 -389.39128 0 41599 -389.39128 -389.39128 2.4201238e-05 7.5838366e-05 5.9861574e-05 -6.3096224e-05 -389.39128 0 Loop time of 0.345631 on 1 procs for 290 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39127336 -389.39127688 -389.39127688 Force two-norm initial, final = 0.0286703 1.51135e-07 Force max component initial, final = 0.0261189 9.14448e-08 Final line search alpha, max atom move = 1 9.14448e-08 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31043 | 0.31043 | 0.31043 | 0.0 | 89.81 Neigh | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 0.60 Comm | 0.0079253 | 0.0079253 | 0.0079253 | 0.0 | 2.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.08 Other | | 0.02489 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 41599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41599 -389.39275 -389.39275 5.1326458 -8.4763138 3.6437785 20.230473 -389.39275 0 41600 -389.39275 -389.39275 -9.0966914 -12.347412 -9.4173415 -5.5253203 -389.39275 0 41700 -389.39275 -389.39275 -0.21354601 -0.0049068984 -0.31074233 -0.3249888 -389.39275 0 41800 -389.39275 -389.39275 -0.29882437 -0.36822875 -0.26358794 -0.26465642 -389.39275 0 41900 -389.39275 -389.39275 -0.13308426 -0.10047704 -0.17063955 -0.1281362 -389.39275 0 42000 -389.39275 -389.39275 -0.00041341742 -0.0024652841 -0.0015557496 0.0027807814 -389.39275 0 42100 -389.39275 -389.39275 -0.001004116 -0.0010139168 -0.00089720434 -0.0011012268 -389.39275 0 42200 -389.39275 -389.39275 -6.5581029e-07 -4.5356137e-06 -1.6465395e-05 1.9033578e-05 -389.39275 0 42300 -389.39275 -389.39275 -2.0905451e-08 -2.0343335e-08 -4.6501364e-08 4.1283471e-09 -389.39275 0 42354 -389.39275 -389.39275 5.293275e-09 6.2016999e-10 7.0148577e-09 8.2447974e-09 -389.39275 0 Loop time of 0.857782 on 1 procs for 755 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392749669 -389.392753076 -389.392753076 Force two-norm initial, final = 0.0273961 2.56128e-11 Force max component initial, final = 0.0243931 9.94109e-12 Final line search alpha, max atom move = 1 9.94109e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74478 | 0.74478 | 0.74478 | 0.0 | 86.83 Neigh | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.19 Comm | 0.033252 | 0.033252 | 0.033252 | 0.0 | 3.88 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.08 Other | | 0.0773 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 42354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42354 -389.39438 -389.39438 4.4302503 -9.0742363 3.5441598 18.820827 -389.39438 0 42400 -389.39438 -389.39438 0.50730409 0.54833685 0.96346132 0.010114093 -389.39438 0 42500 -389.39438 -389.39438 0.12337917 0.082007015 0.21041192 0.07771857 -389.39438 0 42585 -389.39438 -389.39438 -0.0089942824 -0.01837891 -0.019894574 0.011290637 -389.39438 0 Loop time of 0.231385 on 1 procs for 231 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394376285 -389.394379611 -389.394379611 Force two-norm initial, final = 0.0262052 4.07044e-05 Force max component initial, final = 0.0226936 2.39884e-05 Final line search alpha, max atom move = 1 2.39884e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20405 | 0.20405 | 0.20405 | 0.0 | 88.18 Neigh | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.52 Comm | 0.0062153 | 0.0062153 | 0.0062153 | 0.0 | 2.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.10 Other | | 0.01965 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 42585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42585 -389.39614 -389.39614 3.733143 -9.6649632 3.4220309 17.442361 -389.39614 0 42600 -389.39615 -389.39615 -0.049669109 0.79095584 -0.17724448 -0.76271868 -389.39615 0 42700 -389.39615 -389.39615 0.074194212 0.33087884 0.061248423 -0.16954463 -389.39615 0 42800 -389.39615 -389.39615 0.011480974 0.0103151 0.017038638 0.0070891836 -389.39615 0 42900 -389.39615 -389.39615 0.0008401358 0.0025020637 -0.0061721639 0.0061905076 -389.39615 0 42912 -389.39615 -389.39615 0.0013237191 -0.00049805269 -0.00078816863 0.0052573786 -389.39615 0 Loop time of 0.362621 on 1 procs for 327 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396143829 -389.396147116 -389.396147116 Force two-norm initial, final = 0.0251163 7.20985e-06 Force max component initial, final = 0.0210317 6.33913e-06 Final line search alpha, max atom move = 1 6.33913e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32344 | 0.32344 | 0.32344 | 0.0 | 89.20 Neigh | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.22 Comm | 0.0089848 | 0.0089848 | 0.0089848 | 0.0 | 2.48 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.09 Other | | 0.02901 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 42912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42912 -389.39804 -389.39804 3.0723424 -10.19236 3.3372245 16.072162 -389.39804 0 43000 -389.39805 -389.39805 0.98823378 0.52831181 1.2458356 1.190554 -389.39805 0 43100 -389.39805 -389.39805 0.02247696 0.026767337 5.3594418e-05 0.040609949 -389.39805 0 43200 -389.39805 -389.39805 0.019907477 -0.006352594 0.0694006 -0.0033255744 -389.39805 0 43300 -389.39805 -389.39805 0.004876362 0.0065921857 0.0042913915 0.0037455089 -389.39805 0 43400 -389.39805 -389.39805 -1.4988835e-05 1.9297833e-05 -2.3106085e-05 -4.1158254e-05 -389.39805 0 43500 -389.39805 -389.39805 1.1611647e-08 -1.2903833e-07 -9.7617622e-09 1.7363503e-07 -389.39805 0 43582 -389.39805 -389.39805 -4.2739561e-09 -9.7626534e-09 1.5255236e-09 -4.5847384e-09 -389.39805 0 Loop time of 0.769268 on 1 procs for 670 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398042538 -389.398045782 -389.398045782 Force two-norm initial, final = 0.0240887 1.36742e-11 Force max component initial, final = 0.0193796 1.1772e-11 Final line search alpha, max atom move = 1 1.1772e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6719 | 0.6719 | 0.6719 | 0.0 | 87.34 Neigh | 0.0019889 | 0.0019889 | 0.0019889 | 0.0 | 0.26 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 2.46 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.08 Other | | 0.0757 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 43582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43582 -389.40006 -389.40006 2.4170131 -10.708779 3.2307203 14.729098 -389.40006 0 43600 -389.40007 -389.40007 1.3585044 2.0522238 0.47639893 1.5468905 -389.40007 0 43700 -389.40007 -389.40007 0.05328241 -0.10655072 0.23311042 0.033287539 -389.40007 0 43800 -389.40007 -389.40007 0.032704918 0.045060994 0.019688315 0.033365445 -389.40007 0 43900 -389.40007 -389.40007 0.011274694 0.032111501 -0.011329199 0.013041779 -389.40007 0 44000 -389.40007 -389.40007 -1.7337504e-06 -1.4810638e-05 1.9580601e-05 -9.9712145e-06 -389.40007 0 44066 -389.40007 -389.40007 9.3668799e-06 9.7757312e-06 1.0012861e-05 8.3120476e-06 -389.40007 0 Loop time of 0.548154 on 1 procs for 484 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400062133 -389.400065359 -389.400065359 Force two-norm initial, final = 0.0231617 2.08598e-08 Force max component initial, final = 0.0177602 1.20734e-08 Final line search alpha, max atom move = 1 1.20734e-08 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48638 | 0.48638 | 0.48638 | 0.0 | 88.73 Neigh | 0.002667 | 0.002667 | 0.002667 | 0.0 | 0.49 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 2.57 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.08 Other | | 0.04441 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 44066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44066 -389.40219 -389.40219 1.788623 -11.187865 3.1296811 13.424053 -389.40219 0 44100 -389.4022 -389.4022 -0.016462778 0.013992115 0.19492261 -0.25830306 -389.4022 0 44200 -389.4022 -389.4022 -0.0028680435 -0.0029771306 -0.0031140601 -0.0025129398 -389.4022 0 44300 -389.4022 -389.4022 -4.0535783e-06 2.0185588e-06 -1.9446646e-05 5.2673524e-06 -389.4022 0 44400 -389.4022 -389.4022 -1.9654767e-07 -2.6070165e-07 -1.663714e-07 -1.6256996e-07 -389.4022 0 44500 -389.4022 -389.4022 4.0565557e-09 5.8431531e-09 7.0108475e-09 -6.8433344e-10 -389.4022 0 44507 -389.4022 -389.4022 3.481772e-09 1.2042001e-09 -1.3685428e-09 1.0609659e-08 -389.4022 0 Loop time of 0.674196 on 1 procs for 441 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 = -389.402191917 -389.40219514 -389.40219514 Force two-norm initial, final = 0.0223349 2.18e-11 Force max component initial, final = 0.0161867 1.27929e-11 Final line search alpha, max atom move = 1 1.27929e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59204 | 0.59204 | 0.59204 | 0.0 | 87.81 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.23 Comm | 0.028024 | 0.028024 | 0.028024 | 0.0 | 4.16 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.06 Other | | 0.052 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 44507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44507 -389.40442 -389.40442 1.1971083 -11.613078 3.0483081 12.156095 -389.40442 0 44600 -389.40442 -389.40442 -0.0059755871 -0.017651429 0.015278631 -0.015553963 -389.40442 0 44617 -389.40442 -389.40442 -0.0016984232 -0.0017413076 -0.0024674893 -0.00088647268 -389.40442 0 Loop time of 0.122048 on 1 procs for 110 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 = -389.404420661 -389.404423884 -389.404423884 Force two-norm initial, final = 0.0215935 1.29691e-05 Force max component initial, final = 0.0146578 3.32471e-06 Final line search alpha, max atom move = 1 3.32471e-06 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10816 | 0.10816 | 0.10816 | 0.0 | 88.62 Neigh | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 1.31 Comm | 0.003082 | 0.003082 | 0.003082 | 0.0 | 2.53 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.08 Other | | 0.009083 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 167.983 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 : 44617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44617 -389.40674 -389.40674 0.6401181 -11.988292 2.9841031 10.924543 -389.40674 0 44700 -389.40674 -389.40674 0.035103588 0.027505942 0.040243194 0.037561629 -389.40674 0 44800 -389.40674 -389.40674 6.9301565e-05 7.8730361e-05 8.8394899e-05 4.0779437e-05 -389.40674 0 44900 -389.40674 -389.40674 -4.1961656e-06 -2.116998e-05 1.2542038e-05 -3.9605543e-06 -389.40674 0 45000 -389.40674 -389.40674 5.6513891e-09 1.0484093e-07 1.1259769e-07 -2.0048446e-07 -389.40674 0 45061 -389.40674 -389.40674 -1.2796594e-08 -2.4452382e-08 -7.5552585e-09 -6.3821416e-09 -389.40674 0 Loop time of 0.53459 on 1 procs for 444 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.406736578 -389.4067398 -389.4067398 Force two-norm initial, final = 0.0209335 3.3696e-11 Force max component initial, final = 0.0144555 2.94854e-11 Final line search alpha, max atom move = 1 2.94854e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46882 | 0.46882 | 0.46882 | 0.0 | 87.70 Neigh | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.18 Comm | 0.012621 | 0.012621 | 0.012621 | 0.0 | 2.36 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.08 Other | | 0.05164 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4359 ave 4359 max 4359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 45061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45061 -389.40913 -389.40913 0.12745913 -12.305561 2.9457941 9.7421439 -389.40913 0 45100 -389.40913 -389.40913 0.016214215 -0.054268703 0.043545489 0.059365859 -389.40913 0 45200 -389.40913 -389.40913 -0.0010191996 -0.00055386517 0.0028045997 -0.0053083333 -389.40913 0 45300 -389.40913 -389.40913 -9.0195301e-06 -9.5571646e-05 6.7385128e-06 6.1774543e-05 -389.40913 0 45400 -389.40913 -389.40913 7.7558349e-06 6.1942608e-06 3.5834047e-06 1.3489839e-05 -389.40913 0 45500 -389.40913 -389.40913 1.4515863e-08 5.0036644e-09 2.1594615e-08 1.6949308e-08 -389.40913 0 45585 -389.40913 -389.40913 1.1445884e-08 1.0042921e-08 1.0987633e-08 1.3307098e-08 -389.40913 0 Loop time of 0.684285 on 1 procs for 524 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409127312 -389.409130536 -389.409130536 Force two-norm initial, final = 0.0203521 2.72691e-11 Force max component initial, final = 0.0148381 1.60455e-11 Final line search alpha, max atom move = 1 1.60455e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61991 | 0.61991 | 0.61991 | 0.0 | 90.59 Neigh | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.15 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 2.17 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.08 Other | | 0.04787 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 45585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45585 -389.41158 -389.41158 -0.35240362 -12.578356 2.9240911 8.5970543 -389.41158 0 45600 -389.41158 -389.41158 -0.12336836 -1.5810294 0.64961981 0.56130453 -389.41158 0 45700 -389.41158 -389.41158 -0.25273994 -0.35501624 -0.16250318 -0.2407004 -389.41158 0 45800 -389.41158 -389.41158 -0.0068505252 -0.056087726 -0.011779024 0.047315175 -389.41158 0 45900 -389.41158 -389.41158 0.026965831 0.024173926 0.026828771 0.029894797 -389.41158 0 45934 -389.41158 -389.41158 -6.2379241e-05 -0.0050000857 -0.023827261 0.028640209 -389.41158 0 Loop time of 0.35241 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 = -389.411579988 -389.411583202 -389.411583202 Force two-norm initial, final = 0.0198415 4.74859e-05 Force max component initial, final = 0.015167 3.45339e-05 Final line search alpha, max atom move = 1 3.45339e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31071 | 0.31071 | 0.31071 | 0.0 | 88.17 Neigh | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.23 Comm | 0.0095017 | 0.0095017 | 0.0095017 | 0.0 | 2.70 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00032449 | 0.00032449 | 0.00032449 | 0.0 | 0.09 Other | | 0.031 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 45934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45934 -389.41408 -389.41408 -0.79430155 -12.805431 2.8970483 7.5254777 -389.41408 0 46000 -389.41408 -389.41408 -0.0010292112 0.1482161 0.001518381 -0.15282211 -389.41408 0 46100 -389.41408 -389.41408 0.010433602 -0.022192555 0.019580986 0.033912377 -389.41408 0 46200 -389.41408 -389.41408 0.020692407 0.030611555 0.034142784 -0.0026771179 -389.41408 0 46300 -389.41408 -389.41408 -0.00157175 -0.0010671646 -0.0015471131 -0.0021009723 -389.41408 0 46400 -389.41408 -389.41408 9.7718275e-08 9.1137757e-08 9.8617768e-08 1.033993e-07 -389.41408 0 46406 -389.41408 -389.41408 -4.1860486e-08 -4.5031461e-08 -4.9270591e-08 -3.1279406e-08 -389.41408 0 Loop time of 0.529047 on 1 procs for 472 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414081181 -389.414084373 -389.414084373 Force two-norm initial, final = 0.0194085 1.18653e-10 Force max component initial, final = 0.0154408 5.941e-11 Final line search alpha, max atom move = 1 5.941e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4747 | 0.4747 | 0.4747 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012764 | 0.012764 | 0.012764 | 0.0 | 2.41 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.08 Other | | 0.04103 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 46406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46406 -389.41662 -389.41662 -1.2015027 -12.979442 2.9367932 6.4381408 -389.41662 0 46500 -389.41662 -389.41662 -0.097414544 -0.03317167 -0.14854266 -0.1105293 -389.41662 0 46600 -389.41662 -389.41662 0.049453936 0.040761645 0.037346026 0.070254138 -389.41662 0 46664 -389.41662 -389.41662 0.0032248165 -0.010069348 0.019618166 0.00012563211 -389.41662 0 Loop time of 0.265206 on 1 procs for 258 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416616947 -389.416620102 -389.416620102 Force two-norm initial, final = 0.0190026 2.74929e-05 Force max component initial, final = 0.0156506 2.36553e-05 Final line search alpha, max atom move = 1 2.36553e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23311 | 0.23311 | 0.23311 | 0.0 | 87.90 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.59 Comm | 0.0073221 | 0.0073221 | 0.0073221 | 0.0 | 2.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.09 Other | | 0.02292 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19470 ave 19470 max 19470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19470 Ave neighs/atom = 167.845 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 : 46664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46664 -389.41917 -389.41917 -1.5674704 -13.12386 2.9913063 5.4301419 -389.41917 0 46700 -389.41918 -389.41918 -0.0096805283 -0.094160551 -0.0388501 0.10396907 -389.41918 0 46800 -389.41918 -389.41918 0.003105118 0.022981914 -0.0010135329 -0.012653027 -389.41918 0 46900 -389.41918 -389.41918 0.017180174 0.02216646 0.021103645 0.0082704179 -389.41918 0 47000 -389.41918 -389.41918 0.00082449991 0.0022906907 0.0043922888 -0.0042094798 -389.41918 0 47009 -389.41918 -389.41918 -0.00037105687 0.0051063375 -0.0027121737 -0.0035073345 -389.41918 0 Loop time of 0.481995 on 1 procs for 345 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419172842 -389.419175944 -389.419175944 Force two-norm initial, final = 0.0186789 8.36528e-06 Force max component initial, final = 0.0158247 6.15732e-06 Final line search alpha, max atom move = 1 6.15732e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44188 | 0.44188 | 0.44188 | 0.0 | 91.68 Neigh | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.22 Comm | 0.0093949 | 0.0093949 | 0.0093949 | 0.0 | 1.95 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.07 Other | | 0.02927 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 47009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47009 -389.42173 -389.42173 -1.906745 -13.203567 3.0220965 4.4612352 -389.42173 0 47100 -389.42174 -389.42174 0.00028802303 0.00022030422 0.0021779288 -0.001534164 -389.42174 0 47200 -389.42174 -389.42174 0.0014588222 0.0016948464 0.0011429387 0.0015386814 -389.42174 0 47300 -389.42174 -389.42174 2.5370501e-06 -4.9905284e-06 3.2594074e-05 -1.9992395e-05 -389.42174 0 47400 -389.42174 -389.42174 7.8926697e-07 9.3538127e-07 6.3969281e-07 7.9272682e-07 -389.42174 0 47442 -389.42174 -389.42174 -2.9689162e-09 2.0860498e-07 -1.2088497e-07 -9.6626764e-08 -389.42174 0 Loop time of 0.434325 on 1 procs for 433 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421733933 -389.421736963 -389.421736963 Force two-norm initial, final = 0.0183631 3.14784e-10 Force max component initial, final = 0.0159208 2.51539e-10 Final line search alpha, max atom move = 1 2.51539e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38382 | 0.38382 | 0.38382 | 0.0 | 88.37 Neigh | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.23 Comm | 0.011786 | 0.011786 | 0.011786 | 0.0 | 2.71 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.09 Other | | 0.03723 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 47442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47442 -389.42428 -389.42428 -2.2061365 -13.26464 3.0971538 3.5490761 -389.42428 0 47500 -389.42429 -389.42429 -0.0040304968 -0.072106222 0.0071383278 0.052876404 -389.42429 0 47600 -389.42429 -389.42429 -0.0010342515 0.001252637 -0.0024185025 -0.0019368891 -389.42429 0 47700 -389.42429 -389.42429 0.00011161076 9.8745408e-05 0.00014260567 9.3481209e-05 -389.42429 0 47771 -389.42429 -389.42429 8.9775977e-06 9.9168227e-06 5.4514801e-06 1.156449e-05 -389.42429 0 Loop time of 0.352401 on 1 procs for 329 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.424284823 -389.424287762 -389.424287762 Force two-norm initial, final = 0.0181148 2.33557e-08 Force max component initial, final = 0.0159943 1.39442e-08 Final line search alpha, max atom move = 1 1.39442e-08 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31182 | 0.31182 | 0.31182 | 0.0 | 88.48 Neigh | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.46 Comm | 0.0092082 | 0.0092082 | 0.0092082 | 0.0 | 2.61 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.09 Other | | 0.02937 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 47771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47771 -389.42681 -389.42681 -2.462537 -13.270429 3.1865608 2.6962576 -389.42681 0 47800 -389.42681 -389.42681 0.0049568535 0.088404381 -0.058038385 -0.015495435 -389.42681 0 47900 -389.42681 -389.42681 -0.00083300606 0.00072399907 -0.0095067359 0.0062837186 -389.42681 0 48000 -389.42681 -389.42681 2.4120863e-05 -8.1640203e-05 1.7666307e-05 0.00013633648 -389.42681 0 48100 -389.42681 -389.42681 -8.8255551e-07 -2.3110194e-06 2.6775877e-07 -6.0440589e-07 -389.42681 0 48200 -389.42681 -389.42681 -3.5445051e-09 4.8857324e-08 -8.5795141e-08 2.6304302e-08 -389.42681 0 48216 -389.42681 -389.42681 -5.9556759e-09 -8.1139434e-08 -7.0084407e-08 1.3335681e-07 -389.42681 0 Loop time of 0.558933 on 1 procs for 445 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.426809699 -389.426812526 -389.426812526 Force two-norm initial, final = 0.0178789 2.08372e-10 Force max component initial, final = 0.0160013 1.60798e-10 Final line search alpha, max atom move = 1 1.60798e-10 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49196 | 0.49196 | 0.49196 | 0.0 | 88.02 Neigh | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.22 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 4.94 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.08 Other | | 0.03765 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19438 ave 19438 max 19438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19438 Ave neighs/atom = 167.569 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 : 48216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48216 -389.42929 -389.42929 -2.6663273 -13.214849 3.2947657 1.9211015 -389.42929 0 48300 -389.4293 -389.4293 0.0022139935 0.0067733433 0.00855744 -0.0086888029 -389.4293 0 48400 -389.4293 -389.4293 0.00041597345 0.00073380515 0.00041100695 0.00010310825 -389.4293 0 48500 -389.4293 -389.4293 8.3293228e-05 0.00013079621 4.9623343e-05 6.9460132e-05 -389.4293 0 48600 -389.4293 -389.4293 1.2785597e-08 -7.856547e-08 1.3612039e-08 1.0331022e-07 -389.4293 0 48700 -389.4293 -389.4293 2.9746219e-08 6.6800705e-08 6.4080245e-08 -4.1642292e-08 -389.4293 0 48800 -389.4293 -389.4293 1.529355e-08 1.4755617e-08 1.5556993e-08 1.5568039e-08 -389.4293 0 48822 -389.4293 -389.4293 -3.7673263e-09 1.6117753e-08 -4.6018881e-09 -2.2817844e-08 -389.4293 0 Loop time of 0.74914 on 1 procs for 606 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 = -389.429292426 -389.429295119 -389.429295119 Force two-norm initial, final = 0.0176411 4.60598e-11 Force max component initial, final = 0.0159342 2.7513e-11 Final line search alpha, max atom move = 1 2.7513e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64464 | 0.64464 | 0.64464 | 0.0 | 86.05 Neigh | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.27 Comm | 0.03218 | 0.03218 | 0.03218 | 0.0 | 4.30 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.06954 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 48822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48822 -389.43172 -389.43172 -2.8157121 -13.098935 3.4225691 1.2292299 -389.43172 0 48900 -389.43172 -389.43172 0.0013187135 0.0011307112 0.00087854268 0.0019468866 -389.43172 0 49000 -389.43172 -389.43172 0.00015227072 0.00015498749 1.7280969e-05 0.00028454371 -389.43172 0 49100 -389.43172 -389.43172 3.1624226e-06 1.2805412e-05 -3.2160411e-06 -1.0210348e-07 -389.43172 0 49200 -389.43172 -389.43172 1.4163039e-07 6.3568407e-07 -3.4969053e-07 1.3889763e-07 -389.43172 0 49300 -389.43172 -389.43172 1.5081273e-07 2.4941306e-07 4.9753426e-08 1.5327172e-07 -389.43172 0 49400 -389.43172 -389.43172 -1.9119624e-09 1.7887064e-10 -6.2750134e-09 3.6025558e-10 -389.43172 0 49407 -389.43172 -389.43172 1.5873008e-08 4.2815575e-08 -5.5274898e-10 5.3561985e-09 -389.43172 0 Loop time of 0.762598 on 1 procs for 585 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431716608 -389.431719144 -389.431719144 Force two-norm initial, final = 0.0173903 5.56248e-11 Force max component initial, final = 0.0157943 5.16267e-11 Final line search alpha, max atom move = 1 5.16267e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67288 | 0.67288 | 0.67288 | 0.0 | 88.24 Neigh | 0.0020213 | 0.0020213 | 0.0020213 | 0.0 | 0.27 Comm | 0.017542 | 0.017542 | 0.017542 | 0.0 | 2.30 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.08 Other | | 0.06941 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 49407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49407 -389.43407 -389.43407 -2.9148026 -12.926584 3.5676285 0.61454748 -389.43407 0 49500 -389.43407 -389.43407 -0.0073414823 -0.0091415261 -0.0053266827 -0.0075562382 -389.43407 0 49600 -389.43407 -389.43407 -0.002539343 -0.0050010523 -0.0020863908 -0.00053058576 -389.43407 0 49700 -389.43407 -389.43407 -0.00011941913 -8.5311909e-05 -2.055775e-05 -0.00025238773 -389.43407 0 49800 -389.43407 -389.43407 3.594845e-07 5.58624e-07 3.4857637e-07 1.7125313e-07 -389.43407 0 49877 -389.43407 -389.43407 -4.3621937e-08 -3.9743451e-08 -3.87053e-08 -5.2417061e-08 -389.43407 0 Loop time of 0.6578 on 1 procs for 470 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 = -389.434065611 -389.434067971 -389.434067971 Force two-norm initial, final = 0.0171183 9.22333e-11 Force max component initial, final = 0.0155865 6.32022e-11 Final line search alpha, max atom move = 1 6.32022e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56351 | 0.56351 | 0.56351 | 0.0 | 85.67 Neigh | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.16 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 4.55 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Other | | 0.06276 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 49877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49877 -389.43632 -389.43632 -2.9606753 -12.69757 3.7325196 0.083024807 -389.43632 0 49900 -389.43632 -389.43632 -0.15530131 -0.058081234 -0.31618369 -0.091638991 -389.43632 0 50000 -389.43632 -389.43632 -0.0017891261 -0.0015356788 0.00070061369 -0.0045323133 -389.43632 0 50100 -389.43632 -389.43632 -0.00029345455 -0.00037550576 -9.8441555e-05 -0.00040641635 -389.43632 0 50200 -389.43632 -389.43632 -3.1184335e-06 -1.8091032e-06 -9.4260915e-06 1.8798942e-06 -389.43632 0 50300 -389.43632 -389.43632 3.9899831e-08 3.9817242e-08 4.4509513e-08 3.5372737e-08 -389.43632 0 50400 -389.43632 -389.43632 -6.002905e-09 4.498043e-09 -5.5977545e-09 -1.6909003e-08 -389.43632 0 50451 -389.43632 -389.43632 1.0288442e-08 1.4989868e-08 5.1527165e-09 1.0722742e-08 -389.43632 0 Loop time of 0.792272 on 1 procs for 574 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.43632261 -389.436324775 -389.436324775 Force two-norm initial, final = 0.0168166 2.35189e-11 Force max component initial, final = 0.0153102 1.80745e-11 Final line search alpha, max atom move = 1 1.80745e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71994 | 0.71994 | 0.71994 | 0.0 | 90.87 Neigh | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.10 Comm | 0.016601 | 0.016601 | 0.016601 | 0.0 | 2.10 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.05423 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50451 -389.43847 -389.43847 -2.9545122 -12.415622 3.9159207 -0.36383482 -389.43847 0 50500 -389.43847 -389.43847 -0.052696904 -0.036149151 -0.062518075 -0.059423488 -389.43847 0 50600 -389.43847 -389.43847 -0.00090592908 -0.00083895073 -0.0010139048 -0.00086493171 -389.43847 0 50700 -389.43847 -389.43847 -0.00015677567 -0.00039917399 1.1086138e-05 -8.2239144e-05 -389.43847 0 50800 -389.43847 -389.43847 -2.8302151e-07 2.4399094e-07 -1.430059e-06 3.3700356e-07 -389.43847 0 50900 -389.43847 -389.43847 9.9534446e-09 1.2627794e-09 2.0857479e-08 7.7400754e-09 -389.43847 0 50965 -389.43847 -389.43847 -4.4179294e-09 -2.5209679e-09 -8.1823952e-09 -2.5504251e-09 -389.43847 0 Loop time of 0.697593 on 1 procs for 514 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438470626 -389.438472579 -389.438472579 Force two-norm initial, final = 0.0164811 1.34176e-11 Force max component initial, final = 0.0149702 9.86582e-12 Final line search alpha, max atom move = 1 9.86582e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58583 | 0.58583 | 0.58583 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015446 | 0.015446 | 0.015446 | 0.0 | 2.21 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.012748 | 0.012748 | 0.012748 | 0.0 | 1.83 Other | | 0.08345 | | | 11.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 50965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50965 -389.44049 -389.44049 -2.898666 -12.083298 4.1182612 -0.73096115 -389.44049 0 51000 -389.44049 -389.44049 -0.016206395 -0.010256595 -0.026936186 -0.011426404 -389.44049 0 51100 -389.44049 -389.44049 -0.0017555859 -0.004310175 -0.00017456932 -0.00078201346 -389.44049 0 51200 -389.44049 -389.44049 -0.0018559233 -0.00083046866 -0.0028016617 -0.0019356394 -389.44049 0 51232 -389.44049 -389.44049 -7.9407589e-06 -2.5474958e-05 1.0781048e-05 -9.1283664e-06 -389.44049 0 Loop time of 0.307285 on 1 procs for 267 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440492568 -389.440494298 -389.440494298 Force two-norm initial, final = 0.0161099 4.79069e-08 Force max component initial, final = 0.0145694 3.07168e-08 Final line search alpha, max atom move = 1 3.07168e-08 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2705 | 0.2705 | 0.2705 | 0.0 | 88.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082815 | 0.0082815 | 0.0082815 | 0.0 | 2.70 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.09 Other | | 0.02817 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 51232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51232 -389.44237 -389.44237 -2.7915573 -11.70287 4.3409952 -1.0127967 -389.44237 0 51300 -389.44237 -389.44237 0.092146004 -0.083571538 0.16934154 0.19066802 -389.44237 0 51400 -389.44237 -389.44237 0.0006051639 0.0013536121 0.00029530316 0.00016657641 -389.44237 0 51500 -389.44237 -389.44237 0.00050343544 0.0012164401 5.4007962e-05 0.00023985828 -389.44237 0 51600 -389.44237 -389.44237 -1.0410764e-07 1.1956802e-07 -2.9622787e-07 -1.3566309e-07 -389.44237 0 51700 -389.44237 -389.44237 -4.5066986e-09 -4.9901887e-09 -2.4182004e-09 -6.1117066e-09 -389.44237 0 51789 -389.44237 -389.44237 -8.8491085e-09 -1.2340366e-08 -9.322082e-09 -4.884878e-09 -389.44237 0 Loop time of 0.6116 on 1 procs for 557 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442371284 -389.442372782 -389.442372782 Force two-norm initial, final = 0.0157021 1.96401e-11 Force max component initial, final = 0.0141107 1.48795e-11 Final line search alpha, max atom move = 1 1.48795e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53916 | 0.53916 | 0.53916 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.09 Other | | 0.05498 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 51789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51789 -389.44409 -389.44409 -2.6334707 -11.276438 4.5829904 -1.2069649 -389.44409 0 51800 -389.44409 -389.44409 -0.31371759 -0.87600892 0.11699205 -0.18213592 -389.44409 0 51900 -389.44409 -389.44409 -0.001089552 -0.0042318067 0.0035023605 -0.0025392099 -389.44409 0 52000 -389.44409 -389.44409 -0.0014951973 -0.00090373483 -0.0019054952 -0.0016763617 -389.44409 0 52100 -389.44409 -389.44409 -1.2227212e-06 -9.7265379e-07 -1.7379795e-06 -9.5753018e-07 -389.44409 0 52200 -389.44409 -389.44409 2.5431997e-07 2.5868378e-07 2.2919121e-07 2.7508492e-07 -389.44409 0 52300 -389.44409 -389.44409 6.5139821e-09 1.1325204e-08 2.1204746e-08 -1.2988003e-08 -389.44409 0 52373 -389.44409 -389.44409 -1.6594642e-09 -1.6358589e-09 -7.728958e-10 -2.569638e-09 -389.44409 0 Loop time of 0.83945 on 1 procs for 584 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 = -389.444089602 -389.444090866 -389.444090866 Force two-norm initial, final = 0.0152584 4.54996e-12 Force max component initial, final = 0.0135964 3.0983e-12 Final line search alpha, max atom move = 1 3.0983e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7473 | 0.7473 | 0.7473 | 0.0 | 89.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 2.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.08 Other | | 0.07301 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 52373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52373 -389.44563 -389.44563 -2.4295796 -10.808985 4.843619 -1.3233732 -389.44563 0 52400 -389.44563 -389.44563 -0.083218184 -0.042796665 -0.13691834 -0.069939549 -389.44563 0 52500 -389.44563 -389.44563 -0.020816712 -0.028282749 -0.014023469 -0.020143917 -389.44563 0 52600 -389.44563 -389.44563 -0.00036542377 -0.00029858472 -0.00047145675 -0.00032622984 -389.44563 0 52700 -389.44563 -389.44563 -5.287543e-06 6.2945393e-07 -1.3095095e-05 -3.3969878e-06 -389.44563 0 52800 -389.44563 -389.44563 7.9893754e-08 -1.3755776e-07 2.6546735e-07 1.1177167e-07 -389.44563 0 52806 -389.44563 -389.44563 2.7627088e-08 9.7743667e-08 -5.1625851e-09 -9.6998171e-09 -389.44563 0 Loop time of 0.468652 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445630385 -389.445631419 -389.445631419 Force two-norm initial, final = 0.0147871 1.21141e-10 Force max component initial, final = 0.0130328 1.17854e-10 Final line search alpha, max atom move = 1 1.17854e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41337 | 0.41337 | 0.41337 | 0.0 | 88.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012758 | 0.012758 | 0.012758 | 0.0 | 2.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.09 Other | | 0.04198 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 52806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52806 -389.44698 -389.44698 -2.1743481 -10.301348 5.1259112 -1.3476078 -389.44698 0 52900 -389.44698 -389.44698 0.0028882001 0.018646969 -0.022209518 0.012227149 -389.44698 0 53000 -389.44698 -389.44698 7.105803e-05 -0.00011028677 -0.00024367817 0.00056713903 -389.44698 0 53100 -389.44698 -389.44698 3.0968122e-05 3.0293815e-05 3.695782e-05 2.5652731e-05 -389.44698 0 53200 -389.44698 -389.44698 -1.5190143e-07 -1.7138704e-07 -1.4657474e-07 -1.3774251e-07 -389.44698 0 53276 -389.44698 -389.44698 -7.2860121e-09 -9.5504253e-09 -2.5963771e-09 -9.7112339e-09 -389.44698 0 Loop time of 0.827486 on 1 procs for 470 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 = -389.446976588 -389.446977399 -389.446977399 Force two-norm initial, final = 0.0142923 1.70317e-11 Force max component initial, final = 0.0124206 1.17091e-11 Final line search alpha, max atom move = 1 1.17091e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71128 | 0.71128 | 0.71128 | 0.0 | 85.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 3.17 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.06 Other | | 0.08944 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 53276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53276 -389.44811 -389.44811 -1.8741781 -9.759097 5.4270096 -1.290447 -389.44811 0 53300 -389.44811 -389.44811 -0.45318319 -0.41760722 -0.50975306 -0.4321893 -389.44811 0 53400 -389.44811 -389.44811 0.0039083832 0.0017666695 -0.0098686798 0.01982716 -389.44811 0 53500 -389.44811 -389.44811 0.00082175735 0.00052026087 0.0018489454 9.6065745e-05 -389.44811 0 53504 -389.44811 -389.44811 -0.00046736452 -2.7748318e-05 -0.00044173394 -0.00093261131 -389.44811 0 Loop time of 0.336301 on 1 procs for 228 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448111302 -389.448111907 -389.448111907 Force two-norm initial, final = 0.0137889 1.2772e-06 Force max component initial, final = 0.0117668 1.12447e-06 Final line search alpha, max atom move = 1 1.12447e-06 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28014 | 0.28014 | 0.28014 | 0.0 | 83.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 4.53 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.08 Other | | 0.04062 | | | 12.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 53504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53504 -389.44902 -389.44902 -1.5279895 -9.1831928 5.7485103 -1.149286 -389.44902 0 53600 -389.44902 -389.44902 -0.00083395031 -0.00060596845 -0.00096368927 -0.0009321932 -389.44902 0 53700 -389.44902 -389.44902 -2.4253264e-06 -5.713096e-07 -1.9679539e-06 -4.7367158e-06 -389.44902 0 53800 -389.44902 -389.44902 -1.4847027e-06 -1.0586505e-06 -2.1947933e-06 -1.2006643e-06 -389.44902 0 53854 -389.44902 -389.44902 -8.9750466e-09 2.6454045e-09 -2.578432e-08 -3.7862246e-09 -389.44902 0 Loop time of 0.579053 on 1 procs for 350 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 = -389.449017819 -389.449018242 -389.449018242 Force two-norm initial, final = 0.0132901 3.20047e-11 Force max component initial, final = 0.0110724 3.10883e-11 Final line search alpha, max atom move = 1 3.10883e-11 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52831 | 0.52831 | 0.52831 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010086 | 0.010086 | 0.010086 | 0.0 | 1.74 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.06 Other | | 0.04022 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 53854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53854 -389.44968 -389.44968 -1.1342527 -8.5780942 6.0908122 -0.91547619 -389.44968 0 53900 -389.44968 -389.44968 0.00089002496 0.0050816688 -0.0031742509 0.00076265706 -389.44968 0 54000 -389.44968 -389.44968 0.00010423411 8.8003394e-05 0.00029176355 -6.7064626e-05 -389.44968 0 54100 -389.44968 -389.44968 3.3424014e-08 -1.4391902e-08 6.2181851e-08 5.2482092e-08 -389.44968 0 54174 -389.44968 -389.44968 2.2277093e-08 2.7988789e-08 3.4656446e-08 4.1860426e-09 -389.44968 0 Loop time of 0.513668 on 1 procs for 320 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449679688 -389.449679961 -389.449679961 Force two-norm initial, final = 0.0128168 5.91664e-11 Force max component initial, final = 0.0103428 4.17853e-11 Final line search alpha, max atom move = 1 4.17853e-11 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46139 | 0.46139 | 0.46139 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009454 | 0.009454 | 0.009454 | 0.0 | 1.84 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.07 Other | | 0.04243 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 54174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54174 -389.45008 -389.45008 -0.69926705 -7.9489448 6.4535036 -0.60235991 -389.45008 0 54200 -389.45008 -389.45008 0.00088924823 0.020203567 -0.0053314923 -0.01220433 -389.45008 0 54295 -389.45008 -389.45008 -1.9410279e-05 -0.0003855134 0.00021759793 0.00010968464 -389.45008 0 Loop time of 0.127523 on 1 procs for 121 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 = -389.450080774 -389.450080938 -389.450080938 Force two-norm initial, final = 0.0123981 7.05214e-07 Force max component initial, final = 0.00958417 4.64825e-07 Final line search alpha, max atom move = 1 4.64825e-07 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11268 | 0.11268 | 0.11268 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034637 | 0.0034637 | 0.0034637 | 0.0 | 2.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.10 Other | | 0.01122 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 54295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54295 -389.45021 -389.45021 -0.22157903 -7.2978507 6.8355052 -0.2023916 -389.45021 0 54300 -389.45021 -389.45021 0.010483639 0.10250842 -0.078148836 0.0070913323 -389.45021 0 54400 -389.45021 -389.45021 -0.00025242315 -0.00011393792 -0.00036093016 -0.00028240136 -389.45021 0 54500 -389.45021 -389.45021 -5.1354258e-09 -3.2409526e-06 2.161742e-06 1.0638043e-06 -389.45021 0 54517 -389.45021 -389.45021 2.7939804e-06 -8.180112e-07 3.045156e-06 6.1547965e-06 -389.45021 0 Loop time of 0.208924 on 1 procs for 222 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450205316 -389.450205421 -389.450205421 Force two-norm initial, final = 0.0120617 8.38883e-09 Force max component initial, final = 0.00879912 7.42092e-09 Final line search alpha, max atom move = 1 7.42092e-09 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18589 | 0.18589 | 0.18589 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054922 | 0.0054922 | 0.0054922 | 0.0 | 2.63 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.03 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.10 Other | | 0.01727 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 54517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54517 -389.45 -389.45 0.50323146 1.3885301 -0.69548344 0.81664775 -389.45 0 54600 -389.45 -389.45 0.00067323372 0.00069359895 0.00066002914 0.00066607307 -389.45 0 54700 -389.45 -389.45 7.2018226e-07 -3.0727662e-06 7.7854246e-06 -2.5521117e-06 -389.45 0 54800 -389.45 -389.45 -5.2466648e-08 -5.1384e-08 -5.2082078e-08 -5.3933866e-08 -389.45 0 54817 -389.45 -389.45 5.8165453e-09 4.6002944e-09 4.5130766e-09 8.3362649e-09 -389.45 0 Loop time of 0.308184 on 1 procs for 300 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450004227 -389.450004243 -389.450004243 Force two-norm initial, final = 0.00214615 2.38804e-11 Force max component initial, final = 0.00167417 1.00512e-11 Final line search alpha, max atom move = 1 1.00512e-11 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27261 | 0.27261 | 0.27261 | 0.0 | 88.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082929 | 0.0082929 | 0.0082929 | 0.0 | 2.69 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.11 Other | | 0.02688 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 54817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54817 -389.44941 -389.44941 1.5372456 2.2635576 -0.17266143 2.5208408 -389.44941 0 54900 -389.44941 -389.44941 0.00074248515 0.0095550837 -0.0014755959 -0.0058520323 -389.44941 0 55000 -389.44941 -389.44941 -1.1103148e-06 3.1615825e-06 -4.2276858e-06 -2.2648409e-06 -389.44941 0 55100 -389.44941 -389.44941 -7.644764e-10 1.85081e-08 3.6373969e-09 -2.4438926e-08 -389.44941 0 55200 -389.44941 -389.44941 1.2114368e-09 2.5762051e-09 1.5625977e-09 -5.0449253e-10 -389.44941 0 55255 -389.44941 -389.44941 -7.1043244e-09 -4.6918295e-09 -1.1348889e-08 -5.2722548e-09 -389.44941 0 Loop time of 0.613112 on 1 procs for 438 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 = -389.449405722 -389.449405848 -389.449405848 Force two-norm initial, final = 0.00422844 1.67584e-11 Force max component initial, final = 0.00303942 1.36836e-11 Final line search alpha, max atom move = 1 1.36836e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53583 | 0.53583 | 0.53583 | 0.0 | 87.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024199 | 0.024199 | 0.024199 | 0.0 | 3.95 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.05256 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 55255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55255 -389.44843 -389.44843 2.5356341 3.1284703 0.32327095 4.155161 -389.44843 0 55300 -389.44843 -389.44843 -0.17678207 -0.19184851 -0.15377928 -0.18471842 -389.44843 0 55397 -389.44843 -389.44843 0.0001160652 -4.3677766e-05 -8.3495594e-05 0.00047536896 -389.44843 0 Loop time of 0.13951 on 1 procs for 142 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 = -389.448426792 -389.448427128 -389.448427128 Force two-norm initial, final = 0.00652404 1.10082e-06 Force max component initial, final = 0.00500995 5.7316e-07 Final line search alpha, max atom move = 1 5.7316e-07 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12374 | 0.12374 | 0.12374 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037279 | 0.0037279 | 0.0037279 | 0.0 | 2.67 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.09 Other | | 0.01189 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 55397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55397 -389.44708 -389.44708 3.4969855 3.9794618 0.79356068 5.7179338 -389.44708 0 55400 -389.44709 -389.44709 7.1059373 6.5169431 6.635739 8.1651298 -389.44709 0 55500 -389.44709 -389.44709 -0.18591642 -0.29679317 -0.40543621 0.1444801 -389.44709 0 55600 -389.44709 -389.44709 -0.044076722 0.02058268 -0.076656199 -0.076156648 -389.44709 0 55700 -389.44709 -389.44709 -0.0072804255 -0.0037805481 -0.0096516884 -0.0084090401 -389.44709 0 55800 -389.44709 -389.44709 -2.0432098e-05 -1.5626845e-05 -1.9416829e-05 -2.625262e-05 -389.44709 0 55900 -389.44709 -389.44709 -1.5183145e-07 -5.8575225e-07 2.6905773e-07 -1.3879983e-07 -389.44709 0 55941 -389.44709 -389.44709 -5.3610551e-09 -7.8545767e-09 -4.2398524e-09 -3.9887362e-09 -389.44709 0 Loop time of 0.606252 on 1 procs for 544 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 = -389.447084989 -389.447085622 -389.447085622 Force two-norm initial, final = 0.00879121 1.32426e-11 Force max component initial, final = 0.00689424 9.47045e-12 Final line search alpha, max atom move = 1 9.47045e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53217 | 0.53217 | 0.53217 | 0.0 | 87.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014508 | 0.014508 | 0.014508 | 0.0 | 2.39 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.09 Other | | 0.05892 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 55941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55941 -389.4454 -389.4454 4.4187625 4.8134922 1.2365257 7.2062697 -389.4454 0 56000 -389.4454 -389.4454 0.14554089 0.12768789 0.087018218 0.22191656 -389.4454 0 56100 -389.4454 -389.4454 0.0043051506 0.0099799932 0.0032896633 -0.00035420468 -389.4454 0 56200 -389.4454 -389.4454 -1.6598703e-07 -8.1726124e-08 1.844112e-06 -2.2603469e-06 -389.4454 0 56300 -389.4454 -389.4454 5.9414916e-08 1.5197246e-07 4.9039944e-08 -2.2767661e-08 -389.4454 0 56320 -389.4454 -389.4454 2.6715615e-08 2.609608e-08 2.1115696e-08 3.2935069e-08 -389.4454 0 Loop time of 0.690667 on 1 procs for 379 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.445398457 -389.445399464 -389.445399464 Force two-norm initial, final = 0.0109835 5.73836e-11 Force max component initial, final = 0.0086888 3.97107e-11 Final line search alpha, max atom move = 1 3.97107e-11 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60557 | 0.60557 | 0.60557 | 0.0 | 87.68 Neigh | 0.012867 | 0.012867 | 0.012867 | 0.0 | 1.86 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 3.42 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.05 Other | | 0.04814 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 56320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56320 -389.44339 -389.44339 5.3003728 5.6274165 1.6532287 8.6204734 -389.44339 0 56400 -389.44339 -389.44339 -0.084926297 -0.031866341 -0.091534908 -0.13137764 -389.44339 0 56500 -389.44339 -389.44339 -0.051812569 -0.039585193 0.032413172 -0.14826569 -389.44339 0 56600 -389.44339 -389.44339 -0.0060384699 -0.0019540114 0.0064445638 -0.022605962 -389.44339 0 56700 -389.44339 -389.44339 -4.1688956e-05 -8.3677117e-05 -1.4343651e-05 -2.7046101e-05 -389.44339 0 56800 -389.44339 -389.44339 -2.1413395e-06 -2.4992782e-06 -1.9307845e-06 -1.9939558e-06 -389.44339 0 56900 -389.44339 -389.44339 7.1734989e-09 4.9761302e-08 -2.4932118e-08 -3.3086869e-09 -389.44339 0 56927 -389.44339 -389.44339 -2.3101467e-08 -2.774501e-08 1.1473646e-08 -5.3033036e-08 -389.44339 0 Loop time of 0.689995 on 1 procs for 607 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.443385851 -389.443387297 -389.443387297 Force two-norm initial, final = 0.0130875 7.94725e-11 Force max component initial, final = 0.010394 6.39437e-11 Final line search alpha, max atom move = 1 6.39437e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61426 | 0.61426 | 0.61426 | 0.0 | 89.02 Neigh | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.23 Comm | 0.017415 | 0.017415 | 0.017415 | 0.0 | 2.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.09 Other | | 0.056 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 56927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56927 -389.44107 -389.44107 6.1406008 6.4180026 2.0425096 9.9612901 -389.44107 0 57000 -389.44107 -389.44107 0.00041675617 -0.021946583 0.018392911 0.0048039399 -389.44107 0 57100 -389.44107 -389.44107 0.00010912113 -0.00077638289 0.00051789595 0.00058585034 -389.44107 0 57200 -389.44107 -389.44107 8.8833863e-05 0.00010903798 0.00011259011 4.48735e-05 -389.44107 0 57300 -389.44107 -389.44107 6.6303821e-06 6.7591223e-06 6.5363981e-06 6.5956259e-06 -389.44107 0 57400 -389.44107 -389.44107 -1.4871759e-09 9.2667469e-09 -2.5634041e-08 1.1905766e-08 -389.44107 0 57418 -389.44107 -389.44107 -6.4079288e-09 -7.5432427e-08 5.7149956e-08 -9.4131592e-10 -389.44107 0 Loop time of 0.681931 on 1 procs for 491 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441066272 -389.441068213 -389.441068213 Force two-norm initial, final = 0.0150968 1.15022e-10 Force max component initial, final = 0.0120108 9.09525e-11 Final line search alpha, max atom move = 1 9.09525e-11 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58118 | 0.58118 | 0.58118 | 0.0 | 85.23 Neigh | 0.0019882 | 0.0019882 | 0.0019882 | 0.0 | 0.29 Comm | 0.031986 | 0.031986 | 0.031986 | 0.0 | 4.69 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.08 Other | | 0.06608 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 57418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57418 -389.43846 -389.43846 6.937099 7.1827425 2.4040119 11.224543 -389.43846 0 57500 -389.43846 -389.43846 -0.035124415 -0.059751319 -0.030186042 -0.015435884 -389.43846 0 57600 -389.43846 -389.43846 8.9147743e-05 -4.9897966e-06 8.2197916e-05 0.00019023511 -389.43846 0 57670 -389.43846 -389.43846 6.7923625e-05 6.0683889e-05 0.00010149958 4.1587407e-05 -389.43846 0 Loop time of 0.309493 on 1 procs for 252 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.438459195 -389.438461674 -389.438461674 Force two-norm initial, final = 0.0170036 1.51359e-07 Force max component initial, final = 0.013534 1.22385e-07 Final line search alpha, max atom move = 1 1.22385e-07 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26813 | 0.26813 | 0.26813 | 0.0 | 86.64 Neigh | 0.0032218 | 0.0032218 | 0.0032218 | 0.0 | 1.04 Comm | 0.0085635 | 0.0085635 | 0.0085635 | 0.0 | 2.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.10 Other | | 0.02923 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 57670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57670 -389.43558 -389.43558 7.6901437 7.9188348 2.7390824 12.412514 -389.43558 0 57700 -389.43559 -389.43559 -0.34635079 -0.24707684 -0.19873062 -0.59324492 -389.43559 0 57800 -389.43559 -389.43559 0.0048967794 0.0048457092 0.0056360275 0.0042086015 -389.43559 0 57900 -389.43559 -389.43559 -0.00021361725 -0.00016649816 -3.4544844e-05 -0.00043980874 -389.43559 0 58000 -389.43559 -389.43559 -1.3446184e-08 -3.2894337e-07 -2.2967735e-08 3.1157255e-07 -389.43559 0 58100 -389.43559 -389.43559 -2.1056425e-07 -2.5011066e-07 -3.753095e-09 -3.77829e-07 -389.43559 0 58144 -389.43559 -389.43559 -7.2485465e-08 -6.3920501e-08 -8.6344204e-08 -6.719169e-08 -389.43559 0 Loop time of 0.772693 on 1 procs for 474 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435584398 -389.435587451 -389.435587451 Force two-norm initial, final = 0.0188078 1.55724e-10 Force max component initial, final = 0.0149666 1.04112e-10 Final line search alpha, max atom move = 1 1.04112e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65904 | 0.65904 | 0.65904 | 0.0 | 85.29 Neigh | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 0.39 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 1.99 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.07 Other | | 0.09459 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 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 : 58144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58144 -389.43246 -389.43246 8.3953546 8.6203734 3.0457807 13.51991 -389.43246 0 58200 -389.43247 -389.43247 -0.55089389 -0.48860471 -0.54699026 -0.61708669 -389.43247 0 58300 -389.43247 -389.43247 0.16205754 0.20138454 0.13657518 0.1482129 -389.43247 0 58400 -389.43247 -389.43247 -0.021084345 -0.031332018 -0.0058586891 -0.02606233 -389.43247 0 58500 -389.43247 -389.43247 0.00043138992 0.00019084767 -0.00023414081 0.0013374629 -389.43247 0 58600 -389.43247 -389.43247 -5.599487e-06 -9.173838e-06 -5.8861396e-06 -1.7384833e-06 -389.43247 0 58700 -389.43247 -389.43247 -3.0924322e-07 4.2715445e-07 -1.2384414e-06 -1.1644274e-07 -389.43247 0 58800 -389.43247 -389.43247 -9.4544587e-09 1.5794301e-08 -1.5066167e-08 -2.909151e-08 -389.43247 0 58848 -389.43247 -389.43247 -6.8649739e-09 1.6499138e-08 -9.0076513e-09 -2.8086408e-08 -389.43247 0 Loop time of 0.993312 on 1 procs for 704 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432461892 -389.432465542 -389.432465542 Force two-norm initial, final = 0.0204996 4.09372e-11 Force max component initial, final = 0.016302 3.38659e-11 Final line search alpha, max atom move = 1 3.38659e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86763 | 0.86763 | 0.86763 | 0.0 | 87.35 Neigh | 0.016895 | 0.016895 | 0.016895 | 0.0 | 1.70 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.08 Other | | 0.08607 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 58848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58848 -389.42911 -389.42911 9.0541105 9.2881285 3.3251812 14.549022 -389.42911 0 58900 -389.42912 -389.42912 -0.043852022 -0.055056093 -0.16174763 0.085247656 -389.42912 0 59000 -389.42912 -389.42912 4.96061e-05 0.0027524999 -0.0020140947 -0.00058958684 -389.42912 0 59100 -389.42912 -389.42912 -1.8746329e-06 -4.6855571e-06 -1.2198692e-06 2.8152754e-07 -389.42912 0 59200 -389.42912 -389.42912 2.642136e-08 7.2103428e-07 6.9889744e-08 -7.1165994e-07 -389.42912 0 59300 -389.42912 -389.42912 5.8327281e-09 1.7184149e-10 2.8820617e-08 -1.1494274e-08 -389.42912 0 59360 -389.42912 -389.42912 2.2543378e-09 4.1948044e-09 -2.1931057e-09 4.7613149e-09 -389.42912 0 Loop time of 0.695329 on 1 procs for 512 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429111852 -389.429116116 -389.429116116 Force two-norm initial, final = 0.0220816 8.6992e-12 Force max component initial, final = 0.0175431 5.74115e-12 Final line search alpha, max atom move = 1 5.74115e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61208 | 0.61208 | 0.61208 | 0.0 | 88.03 Neigh | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 0.43 Comm | 0.015819 | 0.015819 | 0.015819 | 0.0 | 2.28 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.08 Other | | 0.06379 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 59360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59360 -389.42555 -389.42555 9.6645584 9.9179274 3.5772122 15.498536 -389.42555 0 59400 -389.42556 -389.42556 0.15295583 0.16136084 0.18501404 0.11249262 -389.42556 0 59500 -389.42556 -389.42556 -0.0003314136 -0.032113701 -0.047215526 0.078334986 -389.42556 0 59600 -389.42556 -389.42556 8.8363769e-05 -0.00088908344 -0.00098284451 0.0021370193 -389.42556 0 59700 -389.42556 -389.42556 1.9687577e-06 1.7794751e-05 -0.00013065181 0.00011876333 -389.42556 0 59800 -389.42556 -389.42556 -2.7353008e-07 2.7394128e-08 2.491308e-07 -1.0971152e-06 -389.42556 0 59867 -389.42556 -389.42556 -2.015932e-08 -1.49717e-08 3.9115283e-09 -4.9417789e-08 -389.42556 0 Loop time of 0.720021 on 1 procs for 507 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 = -389.425554552 -389.425559436 -389.425559436 Force two-norm initial, final = 0.0235499 6.74312e-11 Force max component initial, final = 0.0186882 5.95882e-11 Final line search alpha, max atom move = 1 5.95882e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61831 | 0.61831 | 0.61831 | 0.0 | 85.87 Neigh | 0.0037181 | 0.0037181 | 0.0037181 | 0.0 | 0.52 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 1.93 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.07 Other | | 0.08355 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 59867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59867 -389.42181 -389.42181 10.224214 10.505548 3.8011434 16.365949 -389.42181 0 59900 -389.42182 -389.42182 -0.40352727 -0.43371832 -0.4417125 -0.335151 -389.42182 0 60000 -389.42182 -389.42182 0.0027537031 0.037348866 -0.053045238 0.023957482 -389.42182 0 60026 -389.42182 -389.42182 0.00013280806 0.0020891072 -0.0028245619 0.0011338788 -389.42182 0 Loop time of 0.159767 on 1 procs for 159 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.421810296 -389.421815798 -389.421815798 Force two-norm initial, final = 0.0248991 4.52575e-06 Force max component initial, final = 0.0197344 3.406e-06 Final line search alpha, max atom move = 1 3.406e-06 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13929 | 0.13929 | 0.13929 | 0.0 | 87.18 Neigh | 0.0023654 | 0.0023654 | 0.0023654 | 0.0 | 1.48 Comm | 0.0043581 | 0.0043581 | 0.0043581 | 0.0 | 2.73 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.10 Other | | 0.01357 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 60026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60026 -389.4179 -389.4179 10.733279 11.052344 3.9948781 17.152616 -389.4179 0 60100 -389.41791 -389.41791 0.25306455 0.18027005 0.73804256 -0.15911896 -389.41791 0 60200 -389.41791 -389.41791 0.064149531 0.088170868 0.0014268604 0.10285087 -389.41791 0 60300 -389.41791 -389.41791 0.0032765701 0.0024540477 0.0043330162 0.0030426463 -389.41791 0 60400 -389.41791 -389.41791 -2.552172e-06 -1.2639828e-05 -1.4618874e-05 1.9602186e-05 -389.41791 0 60500 -389.41791 -389.41791 -4.7683394e-07 -5.0928232e-07 -4.4807282e-07 -4.7314667e-07 -389.41791 0 60584 -389.41791 -389.41791 7.281492e-08 4.8864339e-08 1.3008663e-07 3.9493795e-08 -389.41791 0 Loop time of 0.613003 on 1 procs for 558 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417899348 -389.417905458 -389.417905458 Force two-norm initial, final = 0.026131 1.75368e-10 Force max component initial, final = 0.0206833 1.56867e-10 Final line search alpha, max atom move = 1 1.56867e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53224 | 0.53224 | 0.53224 | 0.0 | 86.82 Neigh | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.38 Comm | 0.028105 | 0.028105 | 0.028105 | 0.0 | 4.58 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.08 Other | | 0.04972 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 60584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60584 -389.41384 -389.41384 11.188974 11.547543 4.1659104 17.853468 -389.41384 0 60600 -389.41385 -389.41385 -1.046717 -1.0414018 -0.68744175 -1.4113074 -389.41385 0 60700 -389.41385 -389.41385 0.070114741 0.086086363 0.055051848 0.069206012 -389.41385 0 60800 -389.41385 -389.41385 0.00028974731 0.00014733094 0.00046972812 0.00025218287 -389.41385 0 60840 -389.41385 -389.41385 8.3442628e-05 0.00014826801 1.1137087e-05 9.0922784e-05 -389.41385 0 Loop time of 0.4313 on 1 procs for 256 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413841878 -389.413848577 -389.413848577 Force two-norm initial, final = 0.0272357 2.36397e-07 Force max component initial, final = 0.0215287 1.78791e-07 Final line search alpha, max atom move = 1 1.78791e-07 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39502 | 0.39502 | 0.39502 | 0.0 | 91.59 Neigh | 0.0047143 | 0.0047143 | 0.0047143 | 0.0 | 1.09 Comm | 0.0076678 | 0.0076678 | 0.0076678 | 0.0 | 1.78 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.06 Other | | 0.02358 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 60840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60840 -389.40966 -389.40966 11.591512 11.995826 4.3069775 18.471732 -389.40966 0 60900 -389.40967 -389.40967 -0.051795893 0.0020200294 -0.043861052 -0.11354666 -389.40967 0 61000 -389.40967 -389.40967 -0.075381422 0.066097754 -0.13440276 -0.15783926 -389.40967 0 61100 -389.40967 -389.40967 -0.32500793 -0.43122848 -0.25423378 -0.28956152 -389.40967 0 61200 -389.40967 -389.40967 -0.10529937 -0.10239875 -0.09796455 -0.1155348 -389.40967 0 61300 -389.40967 -389.40967 -0.0061889122 -0.0063593521 -0.0062986979 -0.0059086866 -389.40967 0 61400 -389.40967 -389.40967 -4.8430776e-05 -0.0008010463 7.531054e-05 0.00058044343 -389.40967 0 61500 -389.40967 -389.40967 -7.4278276e-05 -6.6466291e-05 -6.1871197e-05 -9.449734e-05 -389.40967 0 61595 -389.40967 -389.40967 -1.411074e-06 -3.5571164e-06 3.3851441e-06 -4.0612496e-06 -389.40967 0 Loop time of 0.771524 on 1 procs for 755 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.409657887 -389.40966515 -389.40966515 Force two-norm initial, final = 0.0282176 7.788e-09 Force max component initial, final = 0.0222746 4.89736e-09 Final line search alpha, max atom move = 1 4.89736e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68171 | 0.68171 | 0.68171 | 0.0 | 88.36 Neigh | 0.0043542 | 0.0043542 | 0.0043542 | 0.0 | 0.56 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 2.65 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.09 Other | | 0.06416 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 61595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61595 -389.40537 -389.40537 11.939016 12.391547 4.4202669 19.005233 -389.40537 0 61600 -389.40537 -389.40537 -22.681781 -20.437932 -25.170938 -22.436474 -389.40537 0 61700 -389.40537 -389.40537 -0.041889335 -0.036145923 -0.053389081 -0.036133001 -389.40537 0 61800 -389.40537 -389.40537 -0.0021953418 -0.0022960394 0.00023201906 -0.0045220051 -389.40537 0 61900 -389.40537 -389.40537 -0.00017380104 -0.00012742205 -0.0002743142 -0.00011966686 -389.40537 0 61937 -389.40537 -389.40537 3.9972852e-05 -6.026458e-05 7.5751736e-05 0.0001044314 -389.40537 0 Loop time of 0.328357 on 1 procs for 342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405367153 -389.405374949 -389.405374949 Force two-norm initial, final = 0.0290718 1.72538e-07 Force max component initial, final = 0.0229183 1.25933e-07 Final line search alpha, max atom move = 1 1.25933e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28761 | 0.28761 | 0.28761 | 0.0 | 87.59 Neigh | 0.0043852 | 0.0043852 | 0.0043852 | 0.0 | 1.34 Comm | 0.0089097 | 0.0089097 | 0.0089097 | 0.0 | 2.71 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.02 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.10 Other | | 0.02706 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 61937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61937 -389.40099 -389.40099 12.232612 12.737144 4.5047854 19.455907 -389.40099 0 62000 -389.401 -389.401 0.57740782 0.81038749 0.10026161 0.82157437 -389.401 0 62100 -389.401 -389.401 0.60554474 0.9915041 0.074480936 0.75064917 -389.401 0 62200 -389.401 -389.401 0.053906784 0.098964192 0.036640185 0.026115975 -389.401 0 62300 -389.401 -389.401 0.0085319824 0.0079239488 0.009003596 0.0086684025 -389.401 0 62400 -389.401 -389.401 1.0119529e-05 -5.7547995e-07 -9.4024584e-07 3.1874312e-05 -389.401 0 62500 -389.401 -389.401 6.0581714e-08 7.5569535e-08 7.3357612e-07 -6.2740051e-07 -389.401 0 62532 -389.401 -389.401 5.2387423e-08 4.3622195e-08 6.7696714e-08 4.584336e-08 -389.401 0 Loop time of 0.63416 on 1 procs for 595 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400989163 -389.400997453 -389.400997453 Force two-norm initial, final = 0.029801 1.14644e-10 Force max component initial, final = 0.0234622 8.16388e-11 Final line search alpha, max atom move = 1 8.16388e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55191 | 0.55191 | 0.55191 | 0.0 | 87.03 Neigh | 0.0047352 | 0.0047352 | 0.0047352 | 0.0 | 0.75 Comm | 0.02465 | 0.02465 | 0.02465 | 0.0 | 3.89 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.08 Other | | 0.0522 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 62532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62532 -389.39654 -389.39654 12.479005 13.037343 4.5628894 19.836784 -389.39654 0 62600 -389.39655 -389.39655 0.054420819 0.15171861 -0.14530637 0.15685022 -389.39655 0 62700 -389.39655 -389.39655 0.00051878673 0.00026271934 0.00067458004 0.00061906081 -389.39655 0 62800 -389.39655 -389.39655 -7.9381987e-06 4.3411602e-06 0.00011797468 -0.00014613043 -389.39655 0 62900 -389.39655 -389.39655 1.7511917e-06 2.2723747e-06 2.0573055e-06 9.2389482e-07 -389.39655 0 62923 -389.39655 -389.39655 2.1293445e-07 2.6620534e-07 1.5869017e-07 2.1390783e-07 -389.39655 0 Loop time of 0.505176 on 1 procs for 391 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396543029 -389.396551772 -389.396551772 Force two-norm initial, final = 0.0304219 5.56306e-10 Force max component initial, final = 0.0239219 3.21029e-10 Final line search alpha, max atom move = 1 3.21029e-10 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45423 | 0.45423 | 0.45423 | 0.0 | 89.92 Neigh | 0.0047522 | 0.0047522 | 0.0047522 | 0.0 | 0.94 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 2.19 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.08 Other | | 0.03465 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 62923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62923 -389.39205 -389.39205 12.673385 13.287912 4.5916859 20.140556 -389.39205 0 63000 -389.39206 -389.39206 0.16316511 0.15800207 0.16879899 0.16269428 -389.39206 0 63100 -389.39206 -389.39206 -0.0054568196 -0.01170262 -0.0013352421 -0.0033325968 -389.39206 0 63146 -389.39206 -389.39206 -0.0007350377 -0.0013309671 0.00070045731 -0.0015746033 -389.39206 0 Loop time of 0.230301 on 1 procs for 223 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392047419 -389.392056569 -389.392056569 Force two-norm initial, final = 0.0309237 2.64992e-06 Force max component initial, final = 0.0242887 1.8989e-06 Final line search alpha, max atom move = 1 1.8989e-06 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19801 | 0.19801 | 0.19801 | 0.0 | 85.98 Neigh | 0.0064321 | 0.0064321 | 0.0064321 | 0.0 | 2.79 Comm | 0.0064387 | 0.0064387 | 0.0064387 | 0.0 | 2.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.10 Other | | 0.01915 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 63146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63146 -389.38752 -389.38752 12.815149 13.48647 4.5930217 20.365956 -389.38752 0 63200 -389.38753 -389.38753 -2.0751451 -0.67962428 -3.3970341 -2.1487769 -389.38753 0 63300 -389.38753 -389.38753 -0.79975097 -0.18052108 -0.56971109 -1.6490207 -389.38753 0 63400 -389.38753 -389.38753 -0.21922291 -0.56877861 -0.18584214 0.096952002 -389.38753 0 63500 -389.38753 -389.38753 -0.23059423 -0.18414689 -0.38184689 -0.12578892 -389.38753 0 63600 -389.38753 -389.38753 9.3141195e-05 -0.0027049781 0.0021581498 0.00082625189 -389.38753 0 63700 -389.38753 -389.38753 1.8354906e-05 2.926802e-05 -1.4279788e-05 4.0076486e-05 -389.38753 0 63800 -389.38753 -389.38753 3.7445811e-06 2.9352422e-06 3.035906e-06 5.2625951e-06 -389.38753 0 63900 -389.38753 -389.38753 3.8971886e-09 1.9264019e-08 -8.9643788e-09 1.3919257e-09 -389.38753 0 63911 -389.38753 -389.38753 4.809317e-10 3.8033524e-09 -1.4050602e-09 -9.5549711e-10 -389.38753 0 Loop time of 0.952887 on 1 procs for 765 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387520517 -389.38753002 -389.38753002 Force two-norm initial, final = 0.0313046 6.53287e-12 Force max component initial, final = 0.0245609 4.58679e-12 Final line search alpha, max atom move = 1 4.58679e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85164 | 0.85164 | 0.85164 | 0.0 | 89.37 Neigh | 0.0074122 | 0.0074122 | 0.0074122 | 0.0 | 0.78 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 2.31 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.08 Other | | 0.07089 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 63911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63911 -389.38298 -389.38298 12.905611 13.629505 4.5665312 20.520797 -389.38298 0 64000 -389.38299 -389.38299 -0.78726954 -1.2551526 -0.31486524 -0.79179076 -389.38299 0 64100 -389.38299 -389.38299 -0.25519844 -0.55847765 -0.21276094 0.0056432527 -389.38299 0 64200 -389.38299 -389.38299 -0.34824596 -0.00451918 -0.58854571 -0.45167299 -389.38299 0 64300 -389.38299 -389.38299 -0.0071275474 -0.032321875 -0.0049202125 0.015859445 -389.38299 0 64400 -389.38299 -389.38299 -0.0003982204 0.0060394603 0.00118561 -0.0084197315 -389.38299 0 64500 -389.38299 -389.38299 0.00018349834 6.9744292e-05 -5.1627351e-05 0.00053237809 -389.38299 0 64600 -389.38299 -389.38299 -0.00015167221 -0.0002013374 -0.00020914738 -4.453186e-05 -389.38299 0 64700 -389.38299 -389.38299 -1.8161759e-07 -1.7898067e-07 -2.1104209e-07 -1.5482999e-07 -389.38299 0 64800 -389.38299 -389.38299 1.6820442e-09 -5.2414225e-09 -3.7440253e-10 1.0661958e-08 -389.38299 0 64900 -389.38299 -389.38299 -4.5176681e-09 3.4744435e-09 -9.0742882e-09 -7.9531596e-09 -389.38299 0 64914 -389.38299 -389.38299 -2.4214268e-09 -8.7062246e-09 3.5079593e-09 -2.0660151e-09 -389.38299 0 Loop time of 1.29592 on 1 procs for 1003 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 = -389.382979955 -389.382989759 -389.382989759 Force two-norm initial, final = 0.0315698 1.31074e-11 Force max component initial, final = 0.0247481 1.04998e-11 Final line search alpha, max atom move = 1 1.04998e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 88.22 Neigh | 0.0048621 | 0.0048621 | 0.0048621 | 0.0 | 0.38 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.14 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.07 Other | | 0.1189 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 64914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64914 -389.37844 -389.37844 12.939077 13.714785 4.5100805 20.592365 -389.37844 0 65000 -389.37845 -389.37845 -1.1890105 -1.0561378 -1.0613886 -1.4495051 -389.37845 0 65100 -389.37845 -389.37845 -0.00013695888 -0.0058838944 0.0069702516 -0.0014972338 -389.37845 0 65200 -389.37845 -389.37845 -0.031936005 -0.040940464 -0.026197205 -0.028670345 -389.37845 0 65300 -389.37845 -389.37845 9.1313717e-08 2.4874175e-05 2.759982e-06 -2.7360216e-05 -389.37845 0 65400 -389.37845 -389.37845 -9.4505095e-09 -6.5234498e-08 -1.0092001e-07 1.3780298e-07 -389.37845 0 65500 -389.37845 -389.37845 2.9059139e-08 1.3092768e-08 3.5426819e-08 3.865783e-08 -389.37845 0 65534 -389.37845 -389.37845 3.80841e-09 5.1625625e-09 8.6482917e-09 -2.3856241e-09 -389.37845 0 Loop time of 0.942113 on 1 procs for 620 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 = -389.378442794 -389.378452837 -389.378452837 Force two-norm initial, final = 0.0317054 1.32699e-11 Force max component initial, final = 0.0248349 1.04304e-11 Final line search alpha, max atom move = 1 1.04304e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85047 | 0.85047 | 0.85047 | 0.0 | 90.27 Neigh | 0.0047638 | 0.0047638 | 0.0047638 | 0.0 | 0.51 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 1.89 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.06 Other | | 0.06838 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65534 -389.37393 -389.37393 12.91597 13.736657 4.4253901 20.585863 -389.37393 0 65600 -389.37394 -389.37394 -0.0018686894 -0.10311777 -0.088830445 0.18634215 -389.37394 0 65680 -389.37394 -389.37394 0.018086407 0.026203387 0.017329328 0.010726505 -389.37394 0 Loop time of 0.340267 on 1 procs for 146 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37392546 -389.373935681 -389.373935681 Force two-norm initial, final = 0.0317133 4.25042e-05 Force max component initial, final = 0.0248275 3.16027e-05 Final line search alpha, max atom move = 1 3.16027e-05 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2996 | 0.2996 | 0.2996 | 0.0 | 88.05 Neigh | 0.020518 | 0.020518 | 0.020518 | 0.0 | 6.03 Comm | 0.0049896 | 0.0049896 | 0.0049896 | 0.0 | 1.47 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.05 Other | | 0.01498 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 65680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65680 -389.36944 -389.36944 12.853858 13.719865 4.3296364 20.512071 -389.36944 0 65700 -389.36945 -389.36945 -0.31454126 -0.45008879 -0.88545717 0.39192218 -389.36945 0 65800 -389.36945 -389.36945 -0.088920853 -0.33769219 0.50724626 -0.43631663 -389.36945 0 65900 -389.36945 -389.36945 -0.13498322 -0.15469822 0.073758566 -0.32401 -389.36945 0 66000 -389.36945 -389.36945 -0.013210656 -0.079694371 0.035353385 0.0047090167 -389.36945 0 66100 -389.36945 -389.36945 -0.004224011 -0.0041199389 -0.0044873081 -0.004064786 -389.36945 0 66200 -389.36945 -389.36945 -4.5706879e-05 -6.8626544e-05 -4.0090052e-05 -2.840404e-05 -389.36945 0 66300 -389.36945 -389.36945 2.2959528e-08 2.7003292e-08 2.1880831e-08 1.9994461e-08 -389.36945 0 66398 -389.36945 -389.36945 7.6341703e-10 9.7110208e-10 4.3424389e-10 8.8490511e-10 -389.36945 0 Loop time of 0.875958 on 1 procs for 718 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369443709 -389.369454053 -389.369454053 Force two-norm initial, final = 0.0316231 2.10091e-12 Force max component initial, final = 0.0247389 1.17122e-12 Final line search alpha, max atom move = 1 1.17122e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77687 | 0.77687 | 0.77687 | 0.0 | 88.69 Neigh | 0.0069616 | 0.0069616 | 0.0069616 | 0.0 | 0.79 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 2.49 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.08 Other | | 0.06948 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 66398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66398 -389.36501 -389.36501 12.696745 13.582982 4.1706872 20.336567 -389.36501 0 66400 -389.36501 -389.36501 -0.92675417 -1.0401756 3.716129 -5.456216 -389.36501 0 66500 -389.36502 -389.36502 -1.1595243 -1.3251308 -0.36153648 -1.7919057 -389.36502 0 66600 -389.36502 -389.36502 -0.28826313 -0.41496465 -0.5977073 0.14788256 -389.36502 0 66700 -389.36502 -389.36502 -0.20346515 -0.41674641 -0.18087914 -0.012769886 -389.36502 0 66800 -389.36502 -389.36502 -0.0012400818 -0.0012098043 0.0047948651 -0.0073053062 -389.36502 0 66900 -389.36502 -389.36502 -9.6004949e-06 -1.4282266e-06 -1.7042837e-05 -1.0330421e-05 -389.36502 0 66980 -389.36502 -389.36502 1.069787e-06 9.6626651e-07 1.0525325e-06 1.1905619e-06 -389.36502 0 Loop time of 0.682775 on 1 procs for 582 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365012626 -389.365023012 -389.365023012 Force two-norm initial, final = 0.0313415 4.25372e-09 Force max component initial, final = 0.0245277 1.43592e-09 Final line search alpha, max atom move = 1 1.43592e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60127 | 0.60127 | 0.60127 | 0.0 | 88.06 Neigh | 0.0056014 | 0.0056014 | 0.0056014 | 0.0 | 0.82 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 2.66 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.09 Other | | 0.05697 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 66980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66980 -389.36065 -389.36065 12.494731 13.398803 3.9985264 20.086864 -389.36065 0 67000 -389.36066 -389.36066 -0.23678786 -0.38358015 -0.43507054 0.10828712 -389.36066 0 67100 -389.36066 -389.36066 0.048878927 0.043959172 0.10278779 -0.00011018465 -389.36066 0 67194 -389.36066 -389.36066 0.0058144377 0.0042178171 0.0048893016 0.0083361945 -389.36066 0 Loop time of 0.270333 on 1 procs for 214 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360646518 -389.360656886 -389.360656886 Force two-norm initial, final = 0.0309494 1.27325e-05 Force max component initial, final = 0.024227 1.00544e-05 Final line search alpha, max atom move = 1 1.00544e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23229 | 0.23229 | 0.23229 | 0.0 | 85.93 Neigh | 0.0069427 | 0.0069427 | 0.0069427 | 0.0 | 2.57 Comm | 0.0068989 | 0.0068989 | 0.0068989 | 0.0 | 2.55 Output | 4.7684e-05 | 4.7684e-05 | 4.7684e-05 | 0.0 | 0.02 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.08 Other | | 0.02394 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4352 ave 4352 max 4352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 67194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67194 -389.35636 -389.35636 12.237926 13.147685 3.801611 19.764482 -389.35636 0 67200 -389.35637 -389.35637 -2.4758844 1.7083041 -0.28793633 -8.8480208 -389.35637 0 67300 -389.35637 -389.35637 -0.4528124 -0.49475956 -0.44896278 -0.41471485 -389.35637 0 67400 -389.35637 -389.35637 -0.004573784 -0.01860642 0.017639319 -0.012754252 -389.35637 0 67500 -389.35637 -389.35637 -0.0068523137 -0.017976433 -0.0092502553 0.0066697474 -389.35637 0 67600 -389.35637 -389.35637 -1.7898066e-05 0.00074650265 -0.00029239376 -0.00050780309 -389.35637 0 67700 -389.35637 -389.35637 -4.0134271e-07 3.0806849e-07 -1.8034313e-06 2.9133473e-07 -389.35637 0 67744 -389.35637 -389.35637 -8.7629619e-09 -7.4133467e-09 -1.0322337e-08 -8.5532023e-09 -389.35637 0 Loop time of 0.750326 on 1 procs for 550 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356358954 -389.35636924 -389.35636924 Force two-norm initial, final = 0.0304351 2.05218e-11 Force max component initial, final = 0.0238386 1.24505e-11 Final line search alpha, max atom move = 1 1.24505e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66881 | 0.66881 | 0.66881 | 0.0 | 89.14 Neigh | 0.005918 | 0.005918 | 0.005918 | 0.0 | 0.79 Comm | 0.017677 | 0.017677 | 0.017677 | 0.0 | 2.36 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.08 Other | | 0.05721 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 67744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67744 -389.35216 -389.35216 11.918339 12.826778 3.5795359 19.348704 -389.35216 0 67800 -389.35217 -389.35217 0.45806255 0.647493 0.43582647 0.2908682 -389.35217 0 67900 -389.35217 -389.35217 0.74501086 1.4393664 0.75655396 0.039112279 -389.35217 0 68000 -389.35217 -389.35217 0.20496894 0.25070157 0.27511167 0.089093587 -389.35217 0 68100 -389.35217 -389.35217 0.59161779 0.72637893 0.66035584 0.3881186 -389.35217 0 68200 -389.35217 -389.35217 2.0914001e-05 7.6098595e-05 9.379263e-05 -0.00010714922 -389.35217 0 68300 -389.35217 -389.35217 -4.6899379e-05 -4.4999656e-05 -3.7927238e-05 -5.7771245e-05 -389.35217 0 68400 -389.35217 -389.35217 3.1769368e-08 -6.2981359e-07 4.8521518e-08 6.7660017e-07 -389.35217 0 68500 -389.35217 -389.35217 -1.5439196e-10 1.0804937e-09 2.4577507e-09 -4.0014203e-09 -389.35217 0 68565 -389.35217 -389.35217 -1.8840597e-09 -1.3264906e-09 9.7919197e-10 -5.3048804e-09 -389.35217 0 Loop time of 0.921577 on 1 procs for 821 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352162743 -389.352172889 -389.352172889 Force two-norm initial, final = 0.0297778 7.64884e-12 Force max component initial, final = 0.0233376 6.3985e-12 Final line search alpha, max atom move = 1 6.3985e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79152 | 0.79152 | 0.79152 | 0.0 | 85.89 Neigh | 0.013363 | 0.013363 | 0.013363 | 0.0 | 1.45 Comm | 0.024813 | 0.024813 | 0.024813 | 0.0 | 2.69 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.09 Other | | 0.0909 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 68565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68565 -389.34807 -389.34807 11.564459 12.463322 3.358744 18.871312 -389.34807 0 68600 -389.34808 -389.34808 0.91733176 1.0102515 -1.3792516 3.1209954 -389.34808 0 68700 -389.34808 -389.34808 0.42530241 0.24733367 0.62380197 0.4047716 -389.34808 0 68800 -389.34808 -389.34808 0.37624391 0.45812281 0.091032269 0.57957665 -389.34808 0 68900 -389.34808 -389.34808 0.091455649 0.10345997 0.11647051 0.054436466 -389.34808 0 69000 -389.34808 -389.34808 0.00083458692 0.0023373972 -0.0016367524 0.001803116 -389.34808 0 69100 -389.34808 -389.34808 -1.4288196e-06 2.0239678e-05 -2.0252512e-05 -4.2736248e-06 -389.34808 0 69196 -389.34808 -389.34808 8.1781079e-08 9.3582654e-08 7.2002463e-08 7.9758119e-08 -389.34808 0 Loop time of 1.07475 on 1 procs for 631 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348070008 -389.348079959 -389.348079959 Force two-norm initial, final = 0.0290306 1.81147e-10 Force max component initial, final = 0.0227621 1.12878e-10 Final line search alpha, max atom move = 1 1.12878e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93725 | 0.93725 | 0.93725 | 0.0 | 87.21 Neigh | 0.0065982 | 0.0065982 | 0.0065982 | 0.0 | 0.61 Comm | 0.03353 | 0.03353 | 0.03353 | 0.0 | 3.12 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.06 Other | | 0.09665 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 69196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69196 -389.34409 -389.34409 11.178637 12.061536 3.1400856 18.334289 -389.34409 0 69200 -389.3441 -389.3441 -0.0051231736 -5.7986833 -24.196207 29.979521 -389.3441 0 69300 -389.3441 -389.3441 -0.39932802 -0.28742609 -0.55823679 -0.35232119 -389.3441 0 69400 -389.3441 -389.3441 -0.052765881 0.061929237 -0.037806904 -0.18241997 -389.3441 0 69500 -389.3441 -389.3441 -0.045040451 -0.03112108 -0.012151649 -0.091848625 -389.3441 0 69600 -389.3441 -389.3441 -0.0005698422 0.0052459809 -0.0018088306 -0.0051466769 -389.3441 0 69700 -389.3441 -389.3441 -4.4128656e-06 9.4851428e-07 -6.3972026e-06 -7.7899086e-06 -389.3441 0 69800 -389.3441 -389.3441 -2.5853116e-07 1.220921e-07 3.5875349e-06 -4.4852204e-06 -389.3441 0 69896 -389.3441 -389.3441 5.3600054e-08 7.2432287e-08 6.3223253e-08 2.5144622e-08 -389.3441 0 Loop time of 1.03664 on 1 procs for 700 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344092228 -389.344101942 -389.344101942 Force two-norm initial, final = 0.0281988 1.21317e-10 Force max component initial, final = 0.0221148 8.7368e-11 Final line search alpha, max atom move = 1 8.7368e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91876 | 0.91876 | 0.91876 | 0.0 | 88.63 Neigh | 0.0040514 | 0.0040514 | 0.0040514 | 0.0 | 0.39 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 1.95 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.07 Other | | 0.09278 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 69896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69896 -389.34024 -389.34024 10.766638 11.627117 2.9253431 17.747452 -389.34024 0 69900 -389.34024 -389.34024 -0.052105601 -5.7283491 -23.925145 29.497178 -389.34024 0 70000 -389.34025 -389.34025 0.45713492 0.35526734 0.78597309 0.23016434 -389.34025 0 70100 -389.34025 -389.34025 -0.0052569119 -0.0044647627 -0.0065881217 -0.0047178513 -389.34025 0 70200 -389.34025 -389.34025 1.183473e-06 5.5693937e-06 -6.610333e-07 -1.3579416e-06 -389.34025 0 70300 -389.34025 -389.34025 -4.6898924e-09 -8.2097138e-09 1.0618617e-08 -1.647858e-08 -389.34025 0 70400 -389.34025 -389.34025 1.6218744e-08 2.470462e-08 2.0237542e-08 3.7140687e-09 -389.34025 0 70496 -389.34025 -389.34025 -4.5052282e-09 -7.0798247e-09 -2.7570517e-09 -3.6788083e-09 -389.34025 0 Loop time of 0.658143 on 1 procs for 600 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 = -389.340240289 -389.340249728 -389.340249728 Force two-norm initial, final = 0.0272961 1.06542e-11 Force max component initial, final = 0.0214073 8.53984e-12 Final line search alpha, max atom move = 1 8.53984e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57667 | 0.57667 | 0.57667 | 0.0 | 87.62 Neigh | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.61 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 2.75 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.09 Other | | 0.05862 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 70496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70496 -389.33652 -389.33652 10.327342 11.15867 2.714428 17.108928 -389.33652 0 70500 -389.33653 -389.33653 -0.097439423 -5.6584361 -23.60581 28.971928 -389.33653 0 70600 -389.33653 -389.33653 -0.063436626 -0.073826087 -0.072373338 -0.044110453 -389.33653 0 70700 -389.33653 -389.33653 8.116385e-05 0.00093552888 -0.0015139876 0.00082195026 -389.33653 0 70800 -389.33653 -389.33653 5.4210619e-06 1.2346829e-05 4.5953184e-06 -6.7896132e-07 -389.33653 0 70838 -389.33653 -389.33653 -1.6989421e-08 -2.834912e-08 9.7982745e-08 -1.2060189e-07 -389.33653 0 Loop time of 0.40203 on 1 procs for 342 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336524488 -389.336533618 -389.336533618 Force two-norm initial, final = 0.0263204 1.54239e-09 Force max component initial, final = 0.0206374 3.13446e-10 Final line search alpha, max atom move = 1 3.13446e-10 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35306 | 0.35306 | 0.35306 | 0.0 | 87.82 Neigh | 0.0043979 | 0.0043979 | 0.0043979 | 0.0 | 1.09 Comm | 0.010527 | 0.010527 | 0.010527 | 0.0 | 2.62 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.09 Other | | 0.0336 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 Neighbor list builds = 7 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 : 70838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70838 -389.33295 -389.33295 9.8636104 10.657748 2.5088431 16.42424 -389.33295 0 70900 -389.33296 -389.33296 -0.023318879 -0.062662064 -0.039256329 0.031961756 -389.33296 0 71000 -389.33296 -389.33296 -0.0067874119 -0.0068711642 -0.0069668064 -0.0065242653 -389.33296 0 71100 -389.33296 -389.33296 -0.00022348278 -0.00024125932 -0.00022396108 -0.00020522794 -389.33296 0 71200 -389.33296 -389.33296 -1.2366212e-05 -1.2152979e-05 -1.2342639e-05 -1.2603018e-05 -389.33296 0 71288 -389.33296 -389.33296 -1.4584291e-10 -2.1309981e-08 1.0493646e-08 1.0378806e-08 -389.33296 0 Loop time of 0.551543 on 1 procs for 450 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332954523 -389.332963317 -389.332963317 Force two-norm initial, final = 0.0252791 3.45493e-11 Force max component initial, final = 0.0198118 2.57053e-11 Final line search alpha, max atom move = 1 2.57053e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47608 | 0.47608 | 0.47608 | 0.0 | 86.32 Neigh | 0.0023458 | 0.0023458 | 0.0023458 | 0.0 | 0.43 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 2.46 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.08 Other | | 0.05902 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 71288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71288 -389.32954 -389.32954 9.3776564 10.127456 2.308738 15.696775 -389.32954 0 71300 -389.32955 -389.32955 1.6967118 1.6735196 1.6501997 1.7664163 -389.32955 0 71400 -389.32955 -389.32955 0.027002642 0.025655956 0.040654314 0.014697657 -389.32955 0 71500 -389.32955 -389.32955 0.12727905 0.063839407 0.17032962 0.14766812 -389.32955 0 71600 -389.32955 -389.32955 0.0059419946 -0.0094901717 0.012677808 0.014638348 -389.32955 0 71700 -389.32955 -389.32955 4.9787066e-06 0.00025754604 -0.00013531461 -0.0001072953 -389.32955 0 71800 -389.32955 -389.32955 1.6702141e-08 7.0182542e-08 6.2219919e-09 -2.6298111e-08 -389.32955 0 71900 -389.32955 -389.32955 5.2706343e-09 7.9215072e-09 5.1379863e-09 2.7524093e-09 -389.32955 0 71928 -389.32955 -389.32955 -5.2434735e-10 -5.2583035e-10 1.2617715e-09 -2.3089832e-09 -389.32955 0 Loop time of 1.03446 on 1 procs for 640 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329539498 -389.329547935 -389.329547935 Force two-norm initial, final = 0.0241783 7.56773e-12 Force max component initial, final = 0.0189346 2.78525e-12 Final line search alpha, max atom move = 1 2.78525e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93101 | 0.93101 | 0.93101 | 0.0 | 90.00 Neigh | 0.0045249 | 0.0045249 | 0.0045249 | 0.0 | 0.44 Comm | 0.030018 | 0.030018 | 0.030018 | 0.0 | 2.90 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.06816 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19431 ave 19431 max 19431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19431 Ave neighs/atom = 167.509 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 : 71928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71928 -389.32629 -389.32629 8.8675133 9.5647707 2.1137377 14.924032 -389.32629 0 72000 -389.3263 -389.3263 0.88332524 0.39335793 1.3362411 0.92037672 -389.3263 0 72100 -389.3263 -389.3263 0.16483688 0.30053939 0.098045793 0.095925462 -389.3263 0 72200 -389.3263 -389.3263 0.1879443 0.29884136 0.028484802 0.23650673 -389.3263 0 72300 -389.3263 -389.3263 0.03548456 0.040793262 0.056269029 0.0093913895 -389.3263 0 72342 -389.3263 -389.3263 0.00057816632 -0.00061023394 0.00099401209 0.0013507208 -389.3263 0 Loop time of 0.600032 on 1 procs for 414 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32628793 -389.326295991 -389.326295991 Force two-norm initial, final = 0.0230145 8.14958e-06 Force max component initial, final = 0.0180027 1.78002e-06 Final line search alpha, max atom move = 1 1.78002e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51837 | 0.51837 | 0.51837 | 0.0 | 86.39 Neigh | 0.0031259 | 0.0031259 | 0.0031259 | 0.0 | 0.52 Comm | 0.012293 | 0.012293 | 0.012293 | 0.0 | 2.05 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.07 Other | | 0.06573 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 72342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72342 -389.32321 -389.32321 8.3359077 8.9735693 1.9239603 14.110193 -389.32321 0 72400 -389.32322 -389.32322 0.76969349 0.5050141 2.3203423 -0.51627595 -389.32322 0 72500 -389.32322 -389.32322 0.00067064188 0.0045156783 -0.0018396501 -0.00066410264 -389.32322 0 72600 -389.32322 -389.32322 -3.8525228e-06 -1.3936744e-05 0.00010225447 -9.9875289e-05 -389.32322 0 72700 -389.32322 -389.32322 -2.901759e-07 -1.3090951e-06 -4.9245627e-07 9.3102363e-07 -389.32322 0 72800 -389.32322 -389.32322 9.030941e-10 1.7948076e-08 -6.9771105e-09 -8.2616836e-09 -389.32322 0 72900 -389.32322 -389.32322 -7.0541392e-09 -1.3393477e-09 -6.8687391e-09 -1.2954331e-08 -389.32322 0 72909 -389.32322 -389.32322 5.1912014e-09 7.4102457e-09 2.9354002e-09 5.2279583e-09 -389.32322 0 Loop time of 0.597523 on 1 procs for 567 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32320775 -389.323215423 -389.323215423 Force two-norm initial, final = 0.0217957 1.20349e-11 Force max component initial, final = 0.0170212 8.93904e-12 Final line search alpha, max atom move = 1 8.93904e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53056 | 0.53056 | 0.53056 | 0.0 | 88.79 Neigh | 0.0033143 | 0.0033143 | 0.0033143 | 0.0 | 0.55 Comm | 0.01531 | 0.01531 | 0.01531 | 0.0 | 2.56 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04771 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 72909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72909 -389.32031 -389.32031 7.7831265 8.3573132 1.7369486 13.255118 -389.32031 0 73000 -389.32031 -389.32031 -0.0022988761 -0.0028622692 -0.0055250847 0.0014907257 -389.32031 0 73100 -389.32031 -389.32031 -0.010918137 -0.00696311 -0.0258119 2.0599975e-05 -389.32031 0 73200 -389.32031 -389.32031 -3.09474e-06 2.3794909e-05 -1.5241055e-05 -1.7838074e-05 -389.32031 0 73224 -389.32031 -389.32031 0.0001708418 0.00032538501 0.00024985882 -6.2718441e-05 -389.32031 0 Loop time of 0.320456 on 1 procs for 315 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320306301 -389.320313583 -389.320313583 Force two-norm initial, final = 0.0205246 5.02661e-07 Force max component initial, final = 0.0159899 3.92519e-07 Final line search alpha, max atom move = 1 3.92519e-07 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28146 | 0.28146 | 0.28146 | 0.0 | 87.83 Neigh | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.73 Comm | 0.0087516 | 0.0087516 | 0.0087516 | 0.0 | 2.73 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.09 Other | | 0.02754 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19415 ave 19415 max 19415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19415 Ave neighs/atom = 167.371 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 : 73224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73224 -389.31759 -389.31759 7.2113023 7.7158154 1.5552039 12.362887 -389.31759 0 73300 -389.3176 -389.3176 0.0035942889 -0.0080883537 0.0011800847 0.017691136 -389.3176 0 73400 -389.3176 -389.3176 -1.4358083e-05 -0.0015857053 -0.00033889436 0.0018815254 -389.3176 0 73500 -389.3176 -389.3176 1.2570522e-05 -8.8265254e-05 1.820313e-05 0.00010777369 -389.3176 0 73600 -389.3176 -389.3176 4.5032548e-07 7.6590022e-07 1.4513192e-07 4.399443e-07 -389.3176 0 73677 -389.3176 -389.3176 -3.3229658e-09 -7.8372464e-09 -2.5447967e-09 4.1314558e-10 -389.3176 0 Loop time of 0.796529 on 1 procs for 453 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 = -389.317590362 -389.317597251 -389.317597251 Force two-norm initial, final = 0.0192084 1.06984e-11 Force max component initial, final = 0.0149138 9.45435e-12 Final line search alpha, max atom move = 1 9.45435e-12 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6834 | 0.6834 | 0.6834 | 0.0 | 85.80 Neigh | 0.002866 | 0.002866 | 0.002866 | 0.0 | 0.36 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 3.28 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.06 Other | | 0.08358 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 73677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73677 -389.31507 -389.31507 6.6207304 7.0492364 1.377082 11.435873 -389.31507 0 73700 -389.31507 -389.31507 1.5916023 1.5758376 1.2331081 1.9658612 -389.31507 0 73800 -389.31507 -389.31507 0.018206827 -0.041059484 -0.081663028 0.17734299 -389.31507 0 73840 -389.31507 -389.31507 0.021027771 0.01911625 0.030080537 0.013886526 -389.31507 0 Loop time of 0.169956 on 1 procs for 163 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.315066141 -389.315072644 -389.315072644 Force two-norm initial, final = 0.0178517 4.71574e-05 Force max component initial, final = 0.0137956 3.62883e-05 Final line search alpha, max atom move = 1 3.62883e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14751 | 0.14751 | 0.14751 | 0.0 | 86.79 Neigh | 0.0032241 | 0.0032241 | 0.0032241 | 0.0 | 1.90 Comm | 0.0046632 | 0.0046632 | 0.0046632 | 0.0 | 2.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.09 Other | | 0.01438 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 73840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73840 -389.31274 -389.31274 6.0338396 6.3795468 1.2328089 10.489163 -389.31274 0 73900 -389.31275 -389.31275 0.59190172 0.83600148 0.43946025 0.50024342 -389.31275 0 74000 -389.31275 -389.31275 0.061291806 0.047080889 0.042766208 0.09402832 -389.31275 0 74078 -389.31275 -389.31275 0.012908632 0.014656736 0.0081352816 0.015933878 -389.31275 0 Loop time of 0.404983 on 1 procs for 238 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 = -389.312739297 -389.312745416 -389.312745416 Force two-norm initial, final = 0.0164877 3.48634e-05 Force max component initial, final = 0.0126537 1.92219e-05 Final line search alpha, max atom move = 1 1.92219e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35721 | 0.35721 | 0.35721 | 0.0 | 88.20 Neigh | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.60 Comm | 0.007057 | 0.007057 | 0.007057 | 0.0 | 1.74 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.06 Other | | 0.038 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 74078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74078 -389.31061 -389.31061 5.4040562 5.6674538 1.0411708 9.5035441 -389.31061 0 74100 -389.31062 -389.31062 0.77662734 0.72583223 0.095998417 1.5080514 -389.31062 0 74200 -389.31062 -389.31062 0.10572783 0.19451377 0.12333123 -0.00066149926 -389.31062 0 74300 -389.31062 -389.31062 -0.008789668 0.0065393 -0.073334115 0.040425811 -389.31062 0 74400 -389.31062 -389.31062 0.0088396297 0.0057912811 0.0022495617 0.018478046 -389.31062 0 74500 -389.31062 -389.31062 0.00019567327 0.0002255919 7.8209654e-05 0.00028321825 -389.31062 0 74600 -389.31062 -389.31062 -3.0495747e-06 -3.028752e-06 -3.4945301e-06 -2.6254419e-06 -389.31062 0 74700 -389.31062 -389.31062 -2.2628252e-08 -1.4327892e-08 -3.3569907e-08 -1.9986958e-08 -389.31062 0 74735 -389.31062 -389.31062 1.0874516e-08 2.4979481e-08 4.0726418e-09 3.571426e-09 -389.31062 0 Loop time of 1.10604 on 1 procs for 657 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310614901 -389.310620676 -389.310620676 Force two-norm initial, final = 0.0150748 3.14465e-11 Force max component initial, final = 0.0114648 3.01345e-11 Final line search alpha, max atom move = 1 3.01345e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94668 | 0.94668 | 0.94668 | 0.0 | 85.59 Neigh | 0.0028279 | 0.0028279 | 0.0028279 | 0.0 | 0.26 Comm | 0.021042 | 0.021042 | 0.021042 | 0.0 | 1.90 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.07 Other | | 0.1346 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 74735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74735 -389.3087 -389.3087 4.7553886 4.9255467 0.86649291 8.474126 -389.3087 0 74800 -389.3087 -389.3087 0.00091425686 -0.32906467 -0.56085355 0.89266099 -389.3087 0 74900 -389.3087 -389.3087 0.00022699119 -0.011308968 0.0076470465 0.0043428955 -389.3087 0 75000 -389.3087 -389.3087 0.0079873918 0.010719577 0.0077732921 0.0054693061 -389.3087 0 75100 -389.3087 -389.3087 1.7840935e-06 -1.1806141e-05 -1.3323062e-06 1.8490727e-05 -389.3087 0 75200 -389.3087 -389.3087 -1.0805914e-08 -1.1632982e-08 -9.5931231e-09 -1.1191637e-08 -389.3087 0 75300 -389.3087 -389.3087 -1.0275619e-08 -5.4251742e-09 -1.340865e-08 -1.1993031e-08 -389.3087 0 75322 -389.3087 -389.3087 -2.5893036e-08 -1.9886819e-08 -3.5319484e-08 -2.2472806e-08 -389.3087 0 Loop time of 0.740207 on 1 procs for 587 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 = -389.308697555 -389.30870299 -389.30870299 Force two-norm initial, final = 0.0136311 5.81441e-11 Force max component initial, final = 0.010223 4.26093e-11 Final line search alpha, max atom move = 1 4.26093e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62938 | 0.62938 | 0.62938 | 0.0 | 85.03 Neigh | 0.0024347 | 0.0024347 | 0.0024347 | 0.0 | 0.33 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 4.63 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.08 Other | | 0.07336 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 75322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75322 -389.30699 -389.30699 4.1079158 4.1839297 0.702467 7.4373507 -389.30699 0 75400 -389.307 -389.307 0.5445683 0.6573052 0.45457738 0.52182232 -389.307 0 75500 -389.307 -389.307 0.0045589909 -0.067540572 0.0041828483 0.077034696 -389.307 0 75505 -389.307 -389.307 0.057513025 0.059244959 0.062949237 0.050344881 -389.307 0 Loop time of 0.220837 on 1 procs for 183 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306991263 -389.306996388 -389.306996388 Force two-norm initial, final = 0.0122157 0.000134189 Force max component initial, final = 0.00897232 7.59421e-05 Final line search alpha, max atom move = 1 7.59421e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19282 | 0.19282 | 0.19282 | 0.0 | 87.31 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.94 Comm | 0.0059428 | 0.0059428 | 0.0059428 | 0.0 | 2.69 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.09 Other | | 0.01973 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 75505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75505 -389.3055 -389.3055 3.5065773 3.4859988 0.60348537 6.4302477 -389.3055 0 75600 -389.3055 -389.3055 0.008394603 0.0027514456 -0.0032737361 0.025706099 -389.3055 0 75700 -389.3055 -389.3055 0.00027753467 -0.0012858006 0.00043694854 0.0016814561 -389.3055 0 75800 -389.3055 -389.3055 1.0495742e-05 1.2193611e-05 9.0814239e-06 1.0212191e-05 -389.3055 0 75900 -389.3055 -389.3055 3.4631065e-07 4.2137252e-07 5.072417e-07 1.1031774e-07 -389.3055 0 76000 -389.3055 -389.3055 1.271523e-09 -1.1276679e-09 4.5666913e-09 3.7554562e-10 -389.3055 0 76006 -389.3055 -389.3055 3.3787548e-09 3.2397536e-09 2.8642554e-09 4.0322554e-09 -389.3055 0 Loop time of 0.753471 on 1 procs for 501 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305499534 -389.305504386 -389.305504386 Force two-norm initial, final = 0.0109013 9.27366e-12 Force max component initial, final = 0.00775741 4.86447e-12 Final line search alpha, max atom move = 1 4.86447e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67145 | 0.67145 | 0.67145 | 0.0 | 89.11 Neigh | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.28 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.12 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.08 Other | | 0.06328 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 76006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76006 -389.30423 -389.30423 2.7833788 2.6592096 0.38461486 5.3063121 -389.30423 0 76100 -389.30423 -389.30423 -0.12400489 -0.13273979 -0.09437868 -0.1448962 -389.30423 0 76200 -389.30423 -389.30423 -0.00013159725 -0.0028380831 0.0012037608 0.0012395306 -389.30423 0 76300 -389.30423 -389.30423 -0.0011693815 -0.00039461782 -0.0014158925 -0.0016976342 -389.30423 0 76400 -389.30423 -389.30423 -7.5199572e-07 -1.2440348e-06 -8.3020665e-07 -1.8174574e-07 -389.30423 0 76500 -389.30423 -389.30423 2.3940092e-08 3.7015131e-08 7.5195916e-09 2.7285553e-08 -389.30423 0 76584 -389.30423 -389.30423 3.0828688e-09 3.5472708e-09 3.8013523e-09 1.8999833e-09 -389.30423 0 Loop time of 0.661275 on 1 procs for 578 steps with 116 atoms 93.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30422535 -389.304229965 -389.304229965 Force two-norm initial, final = 0.00949247 8.63167e-12 Force max component initial, final = 0.00640153 4.58599e-12 Final line search alpha, max atom move = 1 4.58599e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58438 | 0.58438 | 0.58438 | 0.0 | 88.37 Neigh | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.12 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 3.00 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.09 Other | | 0.05562 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 76584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76584 -389.30317 -389.30317 2.1129633 1.8838763 0.23472864 4.2202851 -389.30317 0 76600 -389.30318 -389.30318 5.1437112 5.372397 3.1236703 6.9350662 -389.30318 0 76700 -389.30318 -389.30318 0.35717683 0.29023414 0.31432401 0.46697234 -389.30318 0 76800 -389.30318 -389.30318 0.038463166 0.14278901 -0.019254116 -0.0081453969 -389.30318 0 76900 -389.30318 -389.30318 0.058509923 0.070480951 0.066390407 0.038658409 -389.30318 0 77000 -389.30318 -389.30318 -0.0024596639 0.0046554318 0.0052732994 -0.017307723 -389.30318 0 77100 -389.30318 -389.30318 -5.7041795e-07 6.3249242e-06 -6.7436022e-06 -1.2925758e-06 -389.30318 0 77200 -389.30318 -389.30318 -1.6052878e-08 1.5330351e-08 -6.0850391e-08 -2.6385932e-09 -389.30318 0 77207 -389.30318 -389.30318 8.8078735e-07 1.0466667e-06 9.3714152e-07 6.5855379e-07 -389.30318 0 Loop time of 0.77789 on 1 procs for 623 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303171179 -389.303175595 -389.303175595 Force two-norm initial, final = 0.00826495 1.87846e-09 Force max component initial, final = 0.00509136 1.2627e-09 Final line search alpha, max atom move = 1 1.2627e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68137 | 0.68137 | 0.68137 | 0.0 | 87.59 Neigh | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.32 Comm | 0.029399 | 0.029399 | 0.029399 | 0.0 | 3.78 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.09 Other | | 0.06384 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 77207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77207 -389.30234 -389.30234 1.4380344 1.101753 0.09015391 3.1221962 -389.30234 0 77300 -389.30234 -389.30234 0.099349153 0.23113221 0.067775201 -0.0008599542 -389.30234 0 77400 -389.30234 -389.30234 -0.017169984 0.0387139 -0.10118813 0.010964281 -389.30234 0 77500 -389.30234 -389.30234 0.0015140238 0.0073338044 0.0070946354 -0.0098863683 -389.30234 0 77600 -389.30234 -389.30234 0.00013085423 -3.6245856e-05 0.00035721805 7.15905e-05 -389.30234 0 77659 -389.30234 -389.30234 -2.6425649e-08 -1.1059249e-06 -9.0469931e-07 1.9313473e-06 -389.30234 0 Loop time of 0.558351 on 1 procs for 452 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302338974 -389.302343235 -389.302343235 Force two-norm initial, final = 0.00720909 3.11863e-09 Force max component initial, final = 0.00376664 2.32998e-09 Final line search alpha, max atom move = 1 2.32998e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49665 | 0.49665 | 0.49665 | 0.0 | 88.95 Neigh | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.38 Comm | 0.014333 | 0.014333 | 0.014333 | 0.0 | 2.57 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.09 Other | | 0.04471 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 77659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77659 -389.30173 -389.30173 0.76181136 0.31601314 -0.049836107 2.019257 -389.30173 0 77700 -389.30173 -389.30173 -0.17999857 0.045061701 -0.48972421 -0.095333196 -389.30173 0 77800 -389.30173 -389.30173 -0.001523615 -0.0036706382 -0.0021721541 0.0012719474 -389.30173 0 77900 -389.30173 -389.30173 -4.4488661e-05 -0.00088349935 0.00055528351 0.00019474986 -389.30173 0 78000 -389.30173 -389.30173 0.00013008363 0.00013874265 0.00013513916 0.00011636908 -389.30173 0 78024 -389.30173 -389.30173 -7.3431197e-06 -3.7210296e-05 -9.4843471e-06 2.4665284e-05 -389.30173 0 Loop time of 0.530246 on 1 procs for 365 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301730179 -389.301734331 -389.301734331 Force two-norm initial, final = 0.00642734 5.57811e-08 Force max component initial, final = 0.00243605 4.48908e-08 Final line search alpha, max atom move = 1 4.48908e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46513 | 0.46513 | 0.46513 | 0.0 | 87.72 Neigh | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.99 Comm | 0.011538 | 0.011538 | 0.011538 | 0.0 | 2.18 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.08 Other | | 0.03722 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19399 ave 19399 max 19399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19399 Ave neighs/atom = 167.233 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 : 78024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78024 -389.30135 -389.30135 0.082120522 -0.47299024 -0.18906244 0.90841424 -389.30135 0 78100 -389.30135 -389.30135 -0.016751143 -0.032658653 0.030936978 -0.048531754 -389.30135 0 78200 -389.30135 -389.30135 -0.00037148136 0.0012810345 -0.0062354029 0.0038399244 -389.30135 0 78300 -389.30135 -389.30135 -3.1776431e-05 -9.9982213e-05 -1.4529086e-05 1.9182005e-05 -389.30135 0 78400 -389.30135 -389.30135 2.4289821e-07 3.7406493e-07 9.4647581e-08 2.5998213e-07 -389.30135 0 78492 -389.30135 -389.30135 -3.4308514e-08 -4.2522091e-08 -3.8020319e-08 -2.2383133e-08 -389.30135 0 Loop time of 0.525565 on 1 procs for 468 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301345737 -389.301349825 -389.301349825 Force two-norm initial, final = 0.00603268 7.86924e-11 Force max component initial, final = 0.00156566 5.1299e-11 Final line search alpha, max atom move = 1 5.1299e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46262 | 0.46262 | 0.46262 | 0.0 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015172 | 0.015172 | 0.015172 | 0.0 | 2.89 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.09 Other | | 0.04718 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 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 : 78492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78492 -389.30119 -389.30119 -0.59488255 -1.2592573 -0.32484645 -0.20054395 -389.30119 0 78500 -389.30119 -389.30119 -4.6831549 -5.2474632 -6.0870863 -2.7149152 -389.30119 0 78600 -389.30119 -389.30119 -0.022717039 -0.067376264 0.046487887 -0.047262738 -389.30119 0 78700 -389.30119 -389.30119 -0.013168799 -0.017737233 0.024000227 -0.045769392 -389.30119 0 78800 -389.30119 -389.30119 -0.0025750735 -0.0014064498 -0.0022376073 -0.0040811634 -389.30119 0 78900 -389.30119 -389.30119 -2.2325395e-06 1.3530836e-05 -3.7834379e-05 1.7605924e-05 -389.30119 0 79000 -389.30119 -389.30119 3.6448583e-07 7.6665005e-07 -7.2137245e-08 3.9894469e-07 -389.30119 0 79090 -389.30119 -389.30119 -1.1664757e-09 -1.4845103e-09 -7.9552179e-10 -1.2193951e-09 -389.30119 0 Loop time of 0.671005 on 1 procs for 598 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301186087 -389.30119016 -389.30119016 Force two-norm initial, final = 0.00610703 3.05265e-12 Force max component initial, final = 0.00154295 1.79092e-12 Final line search alpha, max atom move = 1 1.79092e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59497 | 0.59497 | 0.59497 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.64 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.03 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.09 Other | | 0.05754 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 79090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79090 -389.30125 -389.30125 -1.2730405 -2.0465565 -0.46292425 -1.3096409 -389.30125 0 79100 -389.30125 -389.30125 -0.50410138 -1.521638 1.2989365 -1.2896025 -389.30125 0 79200 -389.30126 -389.30126 -0.082994475 -0.11750173 -0.088866887 -0.042614805 -389.30126 0 79300 -389.30126 -389.30126 -0.0010597902 -0.0010357224 -0.0011533678 -0.00099028027 -389.30126 0 79400 -389.30126 -389.30126 -0.00020306898 0.00053251831 -7.1744411e-05 -0.0010699808 -389.30126 0 79500 -389.30126 -389.30126 -3.2861064e-08 1.0969876e-06 -2.4433802e-06 1.2478094e-06 -389.30126 0 79600 -389.30126 -389.30126 -5.1125923e-09 -1.2252162e-08 -2.9816283e-09 -1.0398647e-10 -389.30126 0 79661 -389.30126 -389.30126 4.328585e-09 1.4535749e-09 9.8276523e-09 1.7045277e-09 -389.30126 0 Loop time of 0.68749 on 1 procs for 571 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301251169 -389.301255273 -389.301255273 Force two-norm initial, final = 0.00663422 1.98729e-11 Force max component initial, final = 0.00246897 1.18561e-11 Final line search alpha, max atom move = 1 1.18561e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61384 | 0.61384 | 0.61384 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017283 | 0.017283 | 0.017283 | 0.0 | 2.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.09 Other | | 0.05566 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 79661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79661 -389.30154 -389.30154 -1.9466229 -2.8255256 -0.6010515 -2.4132915 -389.30154 0 79700 -389.30154 -389.30154 0.10537316 0.42665629 0.1197818 -0.23031861 -389.30154 0 79800 -389.30154 -389.30154 0.00013308651 -0.00011233239 0.00042311086 8.8481069e-05 -389.30154 0 79900 -389.30154 -389.30154 9.6212475e-05 0.00020903399 0.00028665847 -0.00020705503 -389.30154 0 80000 -389.30154 -389.30154 -2.27947e-07 7.2012871e-07 -2.0330556e-07 -1.2006642e-06 -389.30154 0 80068 -389.30154 -389.30154 4.4919682e-09 -1.7364688e-07 1.5854111e-08 1.7126867e-07 -389.30154 0 Loop time of 0.597774 on 1 procs for 407 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30154042 -389.301544603 -389.301544603 Force two-norm initial, final = 0.00751198 3.43539e-10 Force max component initial, final = 0.00340872 2.09488e-10 Final line search alpha, max atom move = 1 2.09488e-10 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52988 | 0.52988 | 0.52988 | 0.0 | 88.64 Neigh | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.13 Comm | 0.028034 | 0.028034 | 0.028034 | 0.0 | 4.69 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.07 Other | | 0.03854 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 80068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80068 -389.30205 -389.30205 -2.6176 -3.6002034 -0.74289306 -3.5097036 -389.30205 0 80100 -389.30206 -389.30206 0.27880236 0.28639484 0.13287271 0.41713952 -389.30206 0 80200 -389.30206 -389.30206 -0.0022438428 -0.0024609726 0.0081904307 -0.012460987 -389.30206 0 80300 -389.30206 -389.30206 -0.00023830482 -0.0002549986 -0.000231659 -0.00022825686 -389.30206 0 80325 -389.30206 -389.30206 1.2263389e-06 -9.5877381e-06 1.129613e-06 1.2137142e-05 -389.30206 0 Loop time of 0.551027 on 1 procs for 257 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302052776 -389.302057084 -389.302057084 Force two-norm initial, final = 0.00862908 3.57599e-08 Force max component initial, final = 0.00434327 1.46422e-08 Final line search alpha, max atom move = 1 1.46422e-08 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50263 | 0.50263 | 0.50263 | 0.0 | 91.22 Neigh | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.14 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 4.20 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.05 Other | | 0.02412 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 80325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80325 -389.30279 -389.30279 -3.2823229 -4.3639219 -0.88862422 -4.5944225 -389.30279 0 80400 -389.30279 -389.30279 0.43437242 0.27286499 0.54821056 0.48204172 -389.30279 0 80500 -389.30279 -389.30279 0.0063887661 -0.00018386455 -0.0016585688 0.021008732 -389.30279 0 80600 -389.30279 -389.30279 0.0067552167 0.003617849 -0.023736509 0.04038431 -389.30279 0 80700 -389.30279 -389.30279 0.00013683317 -0.00052743742 0.00062504598 0.00031289094 -389.30279 0 80800 -389.30279 -389.30279 8.2174751e-08 8.4621534e-08 -3.0599188e-09 1.6496264e-07 -389.30279 0 80864 -389.30279 -389.30279 1.0573033e-08 4.5802208e-10 4.6958019e-08 -1.5696942e-08 -389.30279 0 Loop time of 0.926933 on 1 procs for 539 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302786666 -389.302791143 -389.302791143 Force two-norm initial, final = 0.00989207 7.06711e-11 Force max component initial, final = 0.00554266 5.66491e-11 Final line search alpha, max atom move = 1 5.66491e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83414 | 0.83414 | 0.83414 | 0.0 | 89.99 Neigh | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.13 Comm | 0.015837 | 0.015837 | 0.015837 | 0.0 | 1.71 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.06 Other | | 0.07511 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 80864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80864 -389.30374 -389.30374 -3.9413201 -5.1177401 -1.0399506 -5.6662696 -389.30374 0 80900 -389.30374 -389.30374 -0.046414305 -0.25150146 0.17293371 -0.06067517 -389.30374 0 81000 -389.30374 -389.30374 -0.12169345 -0.077311827 -0.26844589 -0.019322624 -389.30374 0 81100 -389.30374 -389.30374 -0.023093651 -0.010452669 -0.014972565 -0.043855721 -389.30374 0 81200 -389.30374 -389.30374 -0.0077928752 -0.006972521 -0.0069439018 -0.0094622027 -389.30374 0 81300 -389.30374 -389.30374 -2.1693097e-06 -5.8789881e-07 -2.646516e-06 -3.2735142e-06 -389.30374 0 81400 -389.30374 -389.30374 -1.7081048e-08 2.6121699e-08 -1.3240144e-08 -6.4124699e-08 -389.30374 0 81500 -389.30374 -389.30374 3.10932e-09 -1.5636509e-09 -3.0495603e-09 1.3941171e-08 -389.30374 0 81535 -389.30374 -389.30374 1.4133314e-08 9.0728879e-09 -8.1122872e-09 4.1439343e-08 -389.30374 0 Loop time of 1.41996 on 1 procs for 671 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303740008 -389.303744695 -389.303744695 Force two-norm initial, final = 0.0112433 5.55856e-11 Force max component initial, final = 0.00683568 4.99916e-11 Final line search alpha, max atom move = 1 4.99916e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 89.68 Neigh | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.09 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 2.47 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.1093 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 81535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81535 -389.30491 -389.30491 -4.5901685 -5.8564839 -1.194835 -6.7191866 -389.30491 0 81600 -389.30491 -389.30491 0.29556143 -0.098327186 1.094413 -0.10940152 -389.30491 0 81700 -389.30492 -389.30492 0.21010102 0.14094987 0.46919703 0.020156148 -389.30492 0 81800 -389.30492 -389.30492 0.089972415 0.035941253 0.15805152 0.075924468 -389.30492 0 81900 -389.30492 -389.30492 0.00072895458 0.0023494135 -0.013190171 0.013027621 -389.30492 0 82000 -389.30492 -389.30492 -0.0033716095 -0.0030717059 -0.0033167977 -0.0037263249 -389.30492 0 82100 -389.30492 -389.30492 -2.2794868e-06 -2.4799275e-06 -2.8901765e-06 -1.4683565e-06 -389.30492 0 82171 -389.30492 -389.30492 3.4624005e-09 1.5865095e-09 -4.1129368e-10 9.2119858e-09 -389.30492 0 Loop time of 0.631678 on 1 procs for 636 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304910205 -389.304915139 -389.304915139 Force two-norm initial, final = 0.0126378 2.76332e-11 Force max component initial, final = 0.00810584 1.11131e-11 Final line search alpha, max atom move = 1 1.11131e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5589 | 0.5589 | 0.5589 | 0.0 | 88.48 Neigh | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.13 Comm | 0.017154 | 0.017154 | 0.017154 | 0.0 | 2.72 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.10 Other | | 0.05408 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 82171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82171 -389.30629 -389.30629 -5.2280015 -6.5794142 -1.3513369 -7.7532533 -389.30629 0 82200 -389.3063 -389.3063 0.19619093 0.3085626 0.15838499 0.1216252 -389.3063 0 82300 -389.3063 -389.3063 0.18888185 0.29909702 0.10629085 0.16125767 -389.3063 0 82400 -389.3063 -389.3063 0.14824229 0.20037827 0.13404208 0.11030653 -389.3063 0 82500 -389.3063 -389.3063 0.056690551 0.036364747 0.044921019 0.088785886 -389.3063 0 82577 -389.3063 -389.3063 -0.0021635113 -0.0027143165 -0.002094287 -0.0016819304 -389.3063 0 Loop time of 0.419326 on 1 procs for 406 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30629414 -389.306299355 -389.306299355 Force two-norm initial, final = 0.0140518 1.19399e-05 Force max component initial, final = 0.00935323 3.27444e-06 Final line search alpha, max atom move = 1 3.27444e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37081 | 0.37081 | 0.37081 | 0.0 | 88.43 Neigh | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.19 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 2.70 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.09 Other | | 0.03596 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 82577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82577 -389.30789 -389.30789 -5.8527859 -7.2843791 -1.5108709 -8.7631078 -389.30789 0 82600 -389.30789 -389.30789 0.4378251 0.38871506 0.74507646 0.17968378 -389.30789 0 82700 -389.30789 -389.30789 0.23236605 0.27712845 -0.02687204 0.44684174 -389.30789 0 82800 -389.30789 -389.30789 0.19087194 0.16403993 0.33912911 0.069446789 -389.30789 0 82900 -389.30789 -389.30789 0.0729747 0.1214253 -0.019245226 0.11674403 -389.30789 0 83000 -389.30789 -389.30789 -0.0022695256 0.011705284 0.0054276717 -0.023941533 -389.30789 0 83100 -389.30789 -389.30789 1.0290732e-07 -2.2362985e-06 2.4116413e-07 2.3038563e-06 -389.30789 0 83200 -389.30789 -389.30789 -3.2392126e-08 -1.9989399e-07 3.5217877e-07 -2.4946115e-07 -389.30789 0 83294 -389.30789 -389.30789 -3.4886876e-09 8.2545484e-09 -1.7448562e-09 -1.6975755e-08 -389.30789 0 Loop time of 0.78634 on 1 procs for 717 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307888179 -389.307893704 -389.307893704 Force two-norm initial, final = 0.0154631 2.42281e-11 Force max component initial, final = 0.0105714 2.04787e-11 Final line search alpha, max atom move = 1 2.04787e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70035 | 0.70035 | 0.70035 | 0.0 | 89.06 Neigh | 0.0020626 | 0.0020626 | 0.0020626 | 0.0 | 0.26 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 2.54 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.08 Other | | 0.06316 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 83294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83294 -389.30969 -389.30969 -6.4582031 -7.9639469 -1.6685057 -9.7421567 -389.30969 0 83300 -389.30969 -389.30969 -5.4614904 -4.5291067 -6.9648931 -4.8904714 -389.30969 0 83400 -389.30969 -389.30969 -0.25237144 -0.29127501 -0.22559352 -0.2402458 -389.30969 0 83500 -389.30969 -389.30969 0.03248433 0.076049279 0.023244996 -0.0018412858 -389.30969 0 83600 -389.30969 -389.30969 0.0023923563 -0.0087086377 0.020730856 -0.0048451498 -389.30969 0 83700 -389.30969 -389.30969 -0.0011450033 -0.013953599 0.007356626 0.0031619635 -389.30969 0 83800 -389.30969 -389.30969 -1.687383e-05 -9.0870991e-06 -3.8559543e-05 -2.9748466e-06 -389.30969 0 83900 -389.30969 -389.30969 -1.9521193e-06 -1.7955543e-06 -1.9418797e-06 -2.118924e-06 -389.30969 0 84000 -389.30969 -389.30969 1.5010781e-09 -8.7021645e-10 1.9991818e-09 3.374269e-09 -389.30969 0 84021 -389.30969 -389.30969 3.604599e-09 1.7381321e-09 6.4647178e-09 2.6109472e-09 -389.30969 0 Loop time of 0.960899 on 1 procs for 727 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 = -389.309688152 -389.309694013 -389.309694013 Force two-norm initial, final = 0.0168536 1.5808e-11 Force max component initial, final = 0.0117523 7.79848e-12 Final line search alpha, max atom move = 1 7.79848e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85257 | 0.85257 | 0.85257 | 0.0 | 88.73 Neigh | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Comm | 0.043532 | 0.043532 | 0.043532 | 0.0 | 4.53 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.07 Other | | 0.06302 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 84021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84021 -389.31169 -389.31169 -7.0500056 -8.6228829 -1.8317345 -10.695399 -389.31169 0 84100 -389.3117 -389.3117 0.54406634 0.20088612 0.82321396 0.60809893 -389.3117 0 84200 -389.3117 -389.3117 -0.019370055 0.077010049 -0.062346398 -0.072773817 -389.3117 0 84300 -389.3117 -389.3117 0.010727666 -0.020379592 0.037716384 0.014846206 -389.3117 0 84400 -389.3117 -389.3117 0.00057287207 0.0052782918 0.00060099556 -0.0041606711 -389.3117 0 84500 -389.3117 -389.3117 -0.00039734218 -0.00044201355 -0.00040805341 -0.0003419596 -389.3117 0 84600 -389.3117 -389.3117 2.084537e-08 -9.8062101e-08 -1.7605407e-08 1.7820362e-07 -389.3117 0 84700 -389.3117 -389.3117 1.8824009e-08 3.3563386e-08 2.1676827e-08 1.2318139e-09 -389.3117 0 84800 -389.3117 -389.3117 5.0850419e-09 1.0673653e-08 -9.9454148e-09 1.4526887e-08 -389.3117 0 84803 -389.3117 -389.3117 -3.0772161e-09 -5.5808302e-09 2.1723349e-09 -5.8231529e-09 -389.3117 0 Loop time of 1.03419 on 1 procs for 782 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 = -389.311689358 -389.311695572 -389.311695572 Force two-norm initial, final = 0.0182213 1.11458e-11 Force max component initial, final = 0.0129021 7.0246e-12 Final line search alpha, max atom move = 1 7.0246e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92223 | 0.92223 | 0.92223 | 0.0 | 89.17 Neigh | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.08 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 2.04 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.08919 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 84803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84803 -389.31389 -389.31389 -7.6224824 -9.2560894 -1.9976917 -11.613666 -389.31389 0 84900 -389.31389 -389.31389 -0.011912156 -0.042846806 -0.0088503393 0.015960678 -389.31389 0 85000 -389.31389 -389.31389 -0.0080756986 -0.0086060791 -0.010706293 -0.0049147236 -389.31389 0 85100 -389.31389 -389.31389 -0.00089290466 -0.00087119209 -0.00088060875 -0.00092691314 -389.31389 0 85200 -389.31389 -389.31389 9.6913603e-07 1.1804922e-06 9.7956968e-07 7.4734623e-07 -389.31389 0 85300 -389.31389 -389.31389 -7.1264005e-10 1.0066435e-12 -2.8444978e-09 7.0557102e-10 -389.31389 0 85360 -389.31389 -389.31389 -6.1679267e-10 -4.6219463e-10 7.534202e-10 -2.1416036e-09 -389.31389 0 Loop time of 0.671895 on 1 procs for 557 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 = -389.313886543 -389.313893125 -389.313893125 Force two-norm initial, final = 0.0195507 3.17927e-12 Force max component initial, final = 0.0140097 2.58343e-12 Final line search alpha, max atom move = 1 2.58343e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57809 | 0.57809 | 0.57809 | 0.0 | 86.04 Neigh | 0.0027649 | 0.0027649 | 0.0027649 | 0.0 | 0.41 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 2.24 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.08 Other | | 0.07537 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 85360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85360 -389.31627 -389.31627 -8.1774468 -9.8633644 -2.1694438 -12.499532 -389.31627 0 85400 -389.31628 -389.31628 -0.49512038 -0.51761136 -0.38182602 -0.58592377 -389.31628 0 85500 -389.31628 -389.31628 0.0065603362 -0.011486224 0.013140133 0.0180271 -389.31628 0 85600 -389.31628 -389.31628 0.00036739035 -2.3116538e-05 0.00050334291 0.00062194468 -389.31628 0 85700 -389.31628 -389.31628 1.5879319e-07 7.4928532e-08 -1.5221291e-06 1.9235801e-06 -389.31628 0 85800 -389.31628 -389.31628 6.6741204e-08 5.3470024e-08 1.1110609e-07 3.5647494e-08 -389.31628 0 85872 -389.31628 -389.31628 5.1570164e-09 2.6538595e-09 2.3390517e-09 1.0478138e-08 -389.31628 0 Loop time of 0.618897 on 1 procs for 512 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316273898 -389.316280856 -389.316280856 Force two-norm initial, final = 0.0208407 1.39924e-11 Force max component initial, final = 0.0150781 1.26397e-11 Final line search alpha, max atom move = 1 1.26397e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56123 | 0.56123 | 0.56123 | 0.0 | 90.68 Neigh | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.26 Comm | 0.01356 | 0.01356 | 0.01356 | 0.0 | 2.19 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.08 Other | | 0.04194 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 85872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85872 -389.31885 -389.31885 -8.7105947 -10.440534 -2.3449767 -13.346274 -389.31885 0 85900 -389.31885 -389.31885 3.621406 4.9905443 2.4190125 3.454661 -389.31885 0 86000 -389.31885 -389.31885 -0.032955356 -0.012063401 -0.038477328 -0.04832534 -389.31885 0 86100 -389.31885 -389.31885 -0.068897033 -0.10741427 0.0054528261 -0.10472966 -389.31885 0 86200 -389.31885 -389.31885 -0.038087803 -0.049327085 -0.034224398 -0.030711927 -389.31885 0 86300 -389.31885 -389.31885 0.0040707994 0.0059112326 0.0049100773 0.0013910884 -389.31885 0 86355 -389.31885 -389.31885 -1.9318561e-05 -2.4336684e-05 -1.8321456e-05 -1.5297542e-05 -389.31885 0 Loop time of 0.805712 on 1 procs for 483 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318845049 -389.318852382 -389.318852382 Force two-norm initial, final = 0.0220792 6.43888e-08 Force max component initial, final = 0.0160993 2.93567e-08 Final line search alpha, max atom move = 1 2.93567e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68928 | 0.68928 | 0.68928 | 0.0 | 85.55 Neigh | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.23 Comm | 0.026671 | 0.026671 | 0.026671 | 0.0 | 3.31 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.08731 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 86355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86355 -389.32159 -389.32159 -9.2246723 -10.989571 -2.5272753 -14.157171 -389.32159 0 86400 -389.3216 -389.3216 -0.00025220732 0.22619716 -0.083057307 -0.14389647 -389.3216 0 86500 -389.3216 -389.3216 0.077319961 -0.0025267704 0.059515591 0.17497106 -389.3216 0 86600 -389.3216 -389.3216 0.037322476 0.094859113 -0.10274617 0.11985449 -389.3216 0 86700 -389.3216 -389.3216 0.064317865 0.012621404 0.079892981 0.10043921 -389.3216 0 86800 -389.3216 -389.3216 -0.00067276691 -0.0014991394 -0.00051777805 -1.3832656e-06 -389.3216 0 86900 -389.3216 -389.3216 -0.001375221 -0.0015367391 -0.0012596515 -0.0013292723 -389.3216 0 87000 -389.3216 -389.3216 -9.5854081e-07 -7.4127746e-07 -5.8366284e-07 -1.5506821e-06 -389.3216 0 87100 -389.3216 -389.3216 -4.2669434e-08 -4.6142398e-08 6.8087571e-09 -8.8674663e-08 -389.3216 0 87157 -389.3216 -389.3216 4.1216275e-09 3.978923e-09 4.2255216e-09 4.1604379e-09 -389.3216 0 Loop time of 0.973938 on 1 procs for 802 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 = -389.321593043 -389.321600751 -389.321600751 Force two-norm initial, final = 0.0232693 9.93983e-12 Force max component initial, final = 0.0170772 5.09692e-12 Final line search alpha, max atom move = 1 5.09692e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85189 | 0.85189 | 0.85189 | 0.0 | 87.47 Neigh | 0.0040007 | 0.0040007 | 0.0040007 | 0.0 | 0.41 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 3.83 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.07984 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 87157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87157 -389.32451 -389.32451 -9.7150326 -11.504804 -2.7145187 -14.925775 -389.32451 0 87200 -389.32452 -389.32452 -0.18932092 -0.15728668 -0.14373528 -0.26694078 -389.32452 0 87300 -389.32452 -389.32452 -0.067562967 -0.089362227 -0.095884933 -0.017441742 -389.32452 0 87400 -389.32452 -389.32452 -0.011181486 -0.0089770321 -0.0063584152 -0.018209011 -389.32452 0 87500 -389.32452 -389.32452 -0.0053907588 -0.010046621 -0.0013991407 -0.0047265146 -389.32452 0 87600 -389.32452 -389.32452 1.1406994e-06 1.9422459e-06 1.5975102e-06 -1.1765786e-07 -389.32452 0 87699 -389.32452 -389.32452 1.0401062e-08 8.0254435e-09 1.3185968e-08 9.9917738e-09 -389.32452 0 Loop time of 0.535887 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 = -389.324510352 -389.324518424 -389.324518424 Force two-norm initial, final = 0.0243991 2.42242e-11 Force max component initial, final = 0.018004 1.5905e-11 Final line search alpha, max atom move = 1 1.5905e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47424 | 0.47424 | 0.47424 | 0.0 | 88.50 Neigh | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.29 Comm | 0.014303 | 0.014303 | 0.014303 | 0.0 | 2.67 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.10 Other | | 0.04516 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 87699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87699 -389.32759 -389.32759 -10.182876 -11.988958 -2.9080915 -15.651578 -389.32759 0 87700 -389.32759 -389.32759 2.9842179 1.792729 7.9349637 -0.77503906 -389.32759 0 87800 -389.3276 -389.3276 -0.26114646 -0.20025189 -0.37237949 -0.21080798 -389.3276 0 87900 -389.3276 -389.3276 -0.10240145 -0.084109516 -0.14275455 -0.080340293 -389.3276 0 88000 -389.3276 -389.3276 -0.035686151 -0.038816672 -0.03594712 -0.032294662 -389.3276 0 88100 -389.3276 -389.3276 -0.0035347056 -0.010472575 0.010098607 -0.010230149 -389.3276 0 88200 -389.3276 -389.3276 9.1758071e-05 0.00013120531 0.00013255885 1.1510047e-05 -389.3276 0 88300 -389.3276 -389.3276 -4.5006121e-08 -6.1194638e-08 -4.3251911e-08 -3.0571813e-08 -389.3276 0 88326 -389.3276 -389.3276 1.0402123e-09 4.063378e-08 5.5761432e-08 -9.3274575e-08 -389.3276 0 Loop time of 0.741888 on 1 procs for 627 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327588855 -389.327597276 -389.327597276 Force two-norm initial, final = 0.0254691 1.51247e-10 Force max component initial, final = 0.0188792 1.12509e-10 Final line search alpha, max atom move = 1 1.12509e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62195 | 0.62195 | 0.62195 | 0.0 | 83.83 Neigh | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.27 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.26 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.1005 | | | 13.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 88326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88326 -389.33082 -389.33082 -10.623983 -12.436915 -3.1066174 -16.328418 -389.33082 0 88400 -389.33083 -389.33083 0.12216641 -0.079870753 0.33894607 0.1074239 -389.33083 0 88500 -389.33083 -389.33083 0.022365557 0.15079809 -0.071409139 -0.01229228 -389.33083 0 88600 -389.33083 -389.33083 0.0057590754 0.051445043 -0.025527139 -0.0086406776 -389.33083 0 88662 -389.33083 -389.33083 0.0020285686 0.0074696464 -0.0030385506 0.00165461 -389.33083 0 Loop time of 0.351339 on 1 procs for 336 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330819845 -389.330828592 -389.330828592 Force two-norm initial, final = 0.0264687 1.75322e-05 Force max component initial, final = 0.0196953 9.00983e-06 Final line search alpha, max atom move = 1 9.00983e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30794 | 0.30794 | 0.30794 | 0.0 | 87.65 Neigh | 0.0032558 | 0.0032558 | 0.0032558 | 0.0 | 0.93 Comm | 0.0095429 | 0.0095429 | 0.0095429 | 0.0 | 2.72 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.09 Other | | 0.03021 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 88662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88662 -389.33419 -389.33419 -11.037905 -12.843236 -3.3145401 -16.955937 -389.33419 0 88700 -389.3342 -389.3342 -1.4025565 -0.12719574 -2.0275934 -2.0528804 -389.3342 0 88800 -389.3342 -389.3342 -0.22911044 -0.13848827 -0.21721926 -0.33162381 -389.3342 0 88900 -389.3342 -389.3342 -0.39319326 -0.97595123 -0.14780917 -0.055819382 -389.3342 0 89000 -389.3342 -389.3342 -0.10734905 -0.03506432 -0.122204 -0.16477884 -389.3342 0 89100 -389.3342 -389.3342 0.0051943914 -0.0014266659 0.0055359262 0.011473914 -389.3342 0 89200 -389.3342 -389.3342 0.00080423266 0.0011175987 0.0007877439 0.00050735538 -389.3342 0 89284 -389.3342 -389.3342 9.5846444e-07 5.30244e-06 2.7037375e-07 -2.6974204e-06 -389.3342 0 Loop time of 0.614133 on 1 procs for 622 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 = -389.334194027 -389.334203057 -389.334203057 Force two-norm initial, final = 0.0273946 7.74933e-09 Force max component initial, final = 0.0204518 6.39564e-09 Final line search alpha, max atom move = 1 6.39564e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54168 | 0.54168 | 0.54168 | 0.0 | 88.20 Neigh | 0.003314 | 0.003314 | 0.003314 | 0.0 | 0.54 Comm | 0.016527 | 0.016527 | 0.016527 | 0.0 | 2.69 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.10 Other | | 0.05191 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 89284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89284 -389.3377 -389.3377 -11.429958 -13.229232 -3.5209181 -17.539722 -389.3377 0 89300 -389.33771 -389.33771 -2.0523461 -1.8325439 -2.2913586 -2.0331358 -389.33771 0 89400 -389.33771 -389.33771 -0.18149148 -0.18487316 -0.32118643 -0.038414838 -389.33771 0 89500 -389.33771 -389.33771 -0.11615159 -0.17597145 -0.1094356 -0.06304772 -389.33771 0 89600 -389.33771 -389.33771 -0.016957235 -0.024180504 -0.027584827 0.00089362738 -389.33771 0 89700 -389.33771 -389.33771 -1.2555471e-05 -0.0011540112 0.0009345349 0.00018180988 -389.33771 0 89800 -389.33771 -389.33771 2.2060484e-07 2.0761902e-07 1.0267496e-06 -5.7255412e-07 -389.33771 0 89900 -389.33771 -389.33771 -6.306338e-09 -1.6907632e-08 5.4213666e-08 -5.6225048e-08 -389.33771 0 89903 -389.33771 -389.33771 1.3700303e-08 -7.0520814e-08 1.5427402e-07 -4.2652297e-08 -389.33771 0 Loop time of 0.968427 on 1 procs for 619 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 = -389.337701445 -389.337710763 -389.337710763 Force two-norm initial, final = 0.0282623 2.1533e-10 Force max component initial, final = 0.0211556 1.86072e-10 Final line search alpha, max atom move = 1 1.86072e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85164 | 0.85164 | 0.85164 | 0.0 | 87.94 Neigh | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.38 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 1.77 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.06 Other | | 0.0952 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 89903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89903 -389.34133 -389.34133 -11.79023 -13.567098 -3.7354933 -18.068098 -389.34133 0 90000 -389.34134 -389.34134 0.011134168 -0.063835763 0.093803506 0.0034347609 -389.34134 0 90100 -389.34134 -389.34134 0.00048891426 0.00021186611 0.00073777518 0.00051710149 -389.34134 0 90200 -389.34134 -389.34134 1.1619303e-05 8.3397617e-06 1.8629778e-06 2.465517e-05 -389.34134 0 90281 -389.34134 -389.34134 5.6155067e-07 5.7521572e-07 5.6168082e-07 5.4775548e-07 -389.34134 0 Loop time of 0.409754 on 1 procs for 378 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341331651 -389.341341203 -389.341341203 Force two-norm initial, final = 0.0290451 1.37969e-09 Force max component initial, final = 0.0217925 6.93781e-10 Final line search alpha, max atom move = 1 6.93781e-10 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36346 | 0.36346 | 0.36346 | 0.0 | 88.70 Neigh | 0.002562 | 0.002562 | 0.002562 | 0.0 | 0.63 Comm | 0.010313 | 0.010313 | 0.010313 | 0.0 | 2.52 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.09 Other | | 0.03301 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 90281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90281 -389.34507 -389.34507 -12.121748 -13.868588 -3.9531131 -18.543542 -389.34507 0 90300 -389.34508 -389.34508 -0.15278581 -0.17782074 0.18041213 -0.46094882 -389.34508 0 90400 -389.34508 -389.34508 -0.0081863967 -0.0042069251 -0.018473953 -0.001878312 -389.34508 0 90500 -389.34508 -389.34508 -0.0011151519 -0.00065439539 -0.0040783536 0.0013872932 -389.34508 0 90600 -389.34508 -389.34508 -0.0093718327 -0.0077752127 -0.011372878 -0.0089674072 -389.34508 0 90700 -389.34508 -389.34508 -0.00041692919 -0.00045585633 -0.00044278928 -0.00035214196 -389.34508 0 90800 -389.34508 -389.34508 5.2578674e-08 6.66357e-08 3.7007031e-08 5.4093291e-08 -389.34508 0 90880 -389.34508 -389.34508 -5.2363055e-10 -2.7297458e-10 -9.3391758e-10 -3.6399948e-10 -389.34508 0 Loop time of 0.655805 on 1 procs for 599 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345073533 -389.345083279 -389.345083279 Force two-norm initial, final = 0.0297515 4.37495e-12 Force max component initial, final = 0.0223655 1.32937e-12 Final line search alpha, max atom move = 1 1.32937e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58437 | 0.58437 | 0.58437 | 0.0 | 89.11 Neigh | 0.0024471 | 0.0024471 | 0.0024471 | 0.0 | 0.37 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 2.49 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.09 Other | | 0.05198 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 90880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90880 -389.34892 -389.34892 -12.422585 -14.130772 -4.1738305 -18.963153 -389.34892 0 90900 -389.34892 -389.34892 0.070532543 -0.089858334 -0.19753846 0.49899442 -389.34892 0 91000 -389.34893 -389.34893 0.27332987 0.19455585 0.17680447 0.44862928 -389.34893 0 91100 -389.34893 -389.34893 0.20684521 0.12835852 0.15866052 0.33351659 -389.34893 0 91200 -389.34893 -389.34893 0.062848003 0.088451648 0.0060784827 0.094013878 -389.34893 0 91261 -389.34893 -389.34893 -0.00075145509 0.0014414164 -0.0023861849 -0.0013095967 -389.34893 0 Loop time of 0.408329 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 = -389.348915407 -389.348925305 -389.348925305 Force two-norm initial, final = 0.0303763 1.23554e-05 Force max component initial, final = 0.0228711 2.87784e-06 Final line search alpha, max atom move = 1 2.87784e-06 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35717 | 0.35717 | 0.35717 | 0.0 | 87.47 Neigh | 0.0028698 | 0.0028698 | 0.0028698 | 0.0 | 0.70 Comm | 0.01126 | 0.01126 | 0.01126 | 0.0 | 2.76 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.10 Other | | 0.03655 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19462 ave 19462 max 19462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19462 Ave neighs/atom = 167.776 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 : 91261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91261 -389.35284 -389.35284 -12.682721 -14.338141 -4.3865482 -19.323474 -389.35284 0 91300 -389.35285 -389.35285 0.86888422 0.49195964 0.68396223 1.4307308 -389.35285 0 91400 -389.35285 -389.35285 -0.0021704892 0.0050628123 0.018537537 -0.030111817 -389.35285 0 91500 -389.35285 -389.35285 -0.005145135 -0.0017819671 -0.0062474799 -0.007405958 -389.35285 0 91600 -389.35285 -389.35285 -1.5700986e-05 -1.1469958e-05 -7.5321898e-06 -2.810081e-05 -389.35285 0 91700 -389.35285 -389.35285 1.2596443e-08 1.7177773e-08 9.4389824e-09 1.1172573e-08 -389.35285 0 91740 -389.35285 -389.35285 3.1273802e-08 4.0342994e-08 2.8279878e-08 2.5198535e-08 -389.35285 0 Loop time of 0.517618 on 1 procs for 479 steps with 116 atoms 95.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35284498 -389.352854989 -389.352854989 Force two-norm initial, final = 0.0309031 7.30173e-11 Force max component initial, final = 0.0233052 4.86557e-11 Final line search alpha, max atom move = 1 4.86557e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4563 | 0.4563 | 0.4563 | 0.0 | 88.15 Neigh | 0.0027211 | 0.0027211 | 0.0027211 | 0.0 | 0.53 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 2.70 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.09 Other | | 0.04403 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 91740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91740 -389.35685 -389.35685 -12.889025 -14.481255 -4.5716223 -19.614198 -389.35685 0 91800 -389.35686 -389.35686 0.046485482 0.069420285 -0.04874228 0.11877844 -389.35686 0 91900 -389.35686 -389.35686 0.0055560893 0.0066762881 0.0050116318 0.0049803478 -389.35686 0 92000 -389.35686 -389.35686 -2.0853285e-05 2.9691787e-07 -3.0071798e-05 -3.2784975e-05 -389.35686 0 92100 -389.35686 -389.35686 -8.606e-07 -2.1021319e-06 7.1003592e-07 -1.189704e-06 -389.35686 0 92200 -389.35686 -389.35686 4.0622415e-09 -4.9951257e-09 1.4596312e-08 2.5855386e-09 -389.35686 0 92241 -389.35686 -389.35686 -3.9220266e-10 9.2477338e-10 -1.2230808e-10 -1.9790733e-09 -389.35686 0 Loop time of 0.487006 on 1 procs for 501 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356849309 -389.356859354 -389.356859354 Force two-norm initial, final = 0.0313112 6.79092e-12 Force max component initial, final = 0.0236554 2.38682e-12 Final line search alpha, max atom move = 1 2.38682e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42923 | 0.42923 | 0.42923 | 0.0 | 88.14 Neigh | 0.0024931 | 0.0024931 | 0.0024931 | 0.0 | 0.51 Comm | 0.013599 | 0.013599 | 0.013599 | 0.0 | 2.79 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.10 Other | | 0.04107 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 92241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92241 -389.36091 -389.36091 -13.033034 -14.546277 -4.7307275 -19.822098 -389.36091 0 92300 -389.36092 -389.36092 0.17091243 0.46370602 -0.073894563 0.12292583 -389.36092 0 92400 -389.36092 -389.36092 -0.050233379 -0.037035224 -0.019577326 -0.094087586 -389.36092 0 92500 -389.36092 -389.36092 0.0067055014 -0.014797446 -0.006110044 0.041023994 -389.36092 0 92600 -389.36092 -389.36092 0.00010623657 -0.0015203753 0.0025235345 -0.0006844495 -389.36092 0 92700 -389.36092 -389.36092 5.6254495e-07 2.8840846e-05 -2.619669e-05 -9.5652046e-07 -389.36092 0 92800 -389.36092 -389.36092 -1.3926864e-07 1.5075374e-07 -3.8773824e-07 -1.8082143e-07 -389.36092 0 92900 -389.36092 -389.36092 -1.8108862e-09 -6.148493e-09 4.0295823e-09 -3.3137479e-09 -389.36092 0 92942 -389.36092 -389.36092 6.4353791e-10 1.1937985e-10 -7.381368e-10 2.5493707e-09 -389.36092 0 Loop time of 0.701789 on 1 procs for 701 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 = -389.360914666 -389.360924692 -389.360924692 Force two-norm initial, final = 0.0315788 3.83436e-12 Force max component initial, final = 0.0239056 3.07455e-12 Final line search alpha, max atom move = 1 3.07455e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62099 | 0.62099 | 0.62099 | 0.0 | 88.49 Neigh | 0.0024981 | 0.0024981 | 0.0024981 | 0.0 | 0.36 Comm | 0.018977 | 0.018977 | 0.018977 | 0.0 | 2.70 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.09 Other | | 0.05859 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 92942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92942 -389.36503 -389.36503 -13.114986 -14.537765 -4.8607448 -19.946448 -389.36503 0 93000 -389.36504 -389.36504 0.96677042 0.82925826 1.229442 0.84161104 -389.36504 0 93100 -389.36504 -389.36504 -7.1225915e-06 -7.3356143e-06 7.3558185e-05 -8.7590346e-05 -389.36504 0 93200 -389.36504 -389.36504 -4.7356177e-06 7.2705121e-06 -1.6412016e-05 -5.0653497e-06 -389.36504 0 93300 -389.36504 -389.36504 5.1161691e-09 5.7387055e-08 1.5208265e-08 -5.7246813e-08 -389.36504 0 93400 -389.36504 -389.36504 -1.0693157e-09 -1.2861543e-09 -1.0602135e-09 -8.6157934e-10 -389.36504 0 93403 -389.36504 -389.36504 1.0158632e-08 2.7696367e-08 -3.3619177e-09 6.1414463e-09 -389.36504 0 Loop time of 0.528248 on 1 procs for 461 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365026605 -389.365036545 -389.365036545 Force two-norm initial, final = 0.0317071 3.47015e-11 Force max component initial, final = 0.024055 3.34011e-11 Final line search alpha, max atom move = 1 3.34011e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4621 | 0.4621 | 0.4621 | 0.0 | 87.48 Neigh | 0.002852 | 0.002852 | 0.002852 | 0.0 | 0.54 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 4.64 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.08 Other | | 0.03828 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4344 ave 4344 max 4344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 93403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93403 -389.36917 -389.36917 -13.133996 -14.45765 -4.9604066 -19.983931 -389.36917 0 93500 -389.36918 -389.36918 0.0049315443 0.018744627 0.056600976 -0.06055097 -389.36918 0 93600 -389.36918 -389.36918 0.00016322652 4.2753214e-05 0.00018453853 0.00026238783 -389.36918 0 93643 -389.36918 -389.36918 -0.00072592178 -0.001214617 -0.0004721102 -0.00049103819 -389.36918 0 Loop time of 0.28599 on 1 procs for 240 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369169951 -389.369179739 -389.369179739 Force two-norm initial, final = 0.0316937 1.693e-06 Force max component initial, final = 0.0240997 1.46476e-06 Final line search alpha, max atom move = 1 1.46476e-06 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25376 | 0.25376 | 0.25376 | 0.0 | 88.73 Neigh | 0.0023885 | 0.0023885 | 0.0023885 | 0.0 | 0.84 Comm | 0.0070326 | 0.0070326 | 0.0070326 | 0.0 | 2.46 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.08 Other | | 0.02255 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 93643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93643 -389.37333 -389.37333 -13.093076 -14.310756 -5.0311642 -19.937308 -389.37333 0 93700 -389.37334 -389.37334 -0.073699036 0.30852924 0.55565946 -1.0852858 -389.37334 0 93800 -389.37334 -389.37334 0.043404427 0.011106586 0.030983298 0.088123398 -389.37334 0 93900 -389.37334 -389.37334 -0.046580684 -0.049282892 -0.043526512 -0.046932648 -389.37334 0 94000 -389.37334 -389.37334 0.0091697889 -0.054566155 -0.057028366 0.13910389 -389.37334 0 94100 -389.37334 -389.37334 2.5376317e-05 -1.9967115e-05 6.2947503e-05 3.3148564e-05 -389.37334 0 94200 -389.37334 -389.37334 -2.5840338e-07 -1.341627e-07 -3.0665513e-07 -3.3439229e-07 -389.37334 0 94214 -389.37334 -389.37334 -9.0974352e-10 1.2264649e-09 8.0377745e-09 -1.199347e-08 -389.37334 0 Loop time of 0.587822 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 = -389.373328843 -389.373338413 -389.373338413 Force two-norm initial, final = 0.0315445 7.49759e-11 Force max component initial, final = 0.024043 1.79722e-11 Final line search alpha, max atom move = 1 1.79722e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51886 | 0.51886 | 0.51886 | 0.0 | 88.27 Neigh | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.28 Comm | 0.015767 | 0.015767 | 0.015767 | 0.0 | 2.68 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.09 Other | | 0.05089 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 94214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94214 -389.37749 -389.37749 -12.992146 -14.095833 -5.0730369 -19.807568 -389.37749 0 94300 -389.3775 -389.3775 0.40657994 0.75251158 0.14418397 0.32304426 -389.3775 0 94400 -389.3775 -389.3775 0.063369305 0.13137307 0.025706792 0.033028055 -389.3775 0 94470 -389.3775 -389.3775 0.0080829295 0.017398562 -0.0044010953 0.011251322 -389.3775 0 Loop time of 0.440646 on 1 procs for 256 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.377486773 -389.377496064 -389.377496064 Force two-norm initial, final = 0.0312598 3.06248e-05 Force max component initial, final = 0.0238861 2.09809e-05 Final line search alpha, max atom move = 1 2.09809e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33236 | 0.33236 | 0.33236 | 0.0 | 75.43 Neigh | 0.0024519 | 0.0024519 | 0.0024519 | 0.0 | 0.56 Comm | 0.03431 | 0.03431 | 0.03431 | 0.0 | 7.79 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.06 Other | | 0.07121 | | | 16.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 94470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94470 -389.38163 -389.38163 -12.826554 -13.805569 -5.0897184 -19.584375 -389.38163 0 94500 -389.38164 -389.38164 -0.2063492 0.30793644 -1.4394969 0.51251288 -389.38164 0 94600 -389.38164 -389.38164 0.05610202 0.062550857 0.064039283 0.041715919 -389.38164 0 94700 -389.38164 -389.38164 -9.4213038e-06 1.662821e-05 -7.9886527e-06 -3.6903469e-05 -389.38164 0 94800 -389.38164 -389.38164 -1.8765384e-05 -1.8843326e-05 -2.2148678e-05 -1.530415e-05 -389.38164 0 94900 -389.38164 -389.38164 -1.0014714e-10 -3.9642918e-07 3.1933056e-07 7.6798182e-08 -389.38164 0 94989 -389.38164 -389.38164 2.2763653e-09 7.106524e-10 6.6308136e-09 -5.1237028e-10 -389.38164 0 Loop time of 0.856596 on 1 procs for 519 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 = -389.3816266 -389.381635586 -389.381635586 Force two-norm initial, final = 0.030826 8.5962e-12 Force max component initial, final = 0.0236164 7.99572e-12 Final line search alpha, max atom move = 1 7.99572e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72443 | 0.72443 | 0.72443 | 0.0 | 84.57 Neigh | 0.019405 | 0.019405 | 0.019405 | 0.0 | 2.27 Comm | 0.015038 | 0.015038 | 0.015038 | 0.0 | 1.76 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.06 Other | | 0.09711 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 94989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94989 -389.38573 -389.38573 -12.621181 -13.490283 -5.0703985 -19.302861 -389.38573 0 95000 -389.38574 -389.38574 -0.63224075 -1.4601597 -0.31684585 -0.11971672 -389.38574 0 95100 -389.38574 -389.38574 0.088890125 0.32407578 -0.1682142 0.1108088 -389.38574 0 95200 -389.38574 -389.38574 -0.00062271198 -0.00038231739 0.00087482398 -0.0023606425 -389.38574 0 95300 -389.38574 -389.38574 2.1909742e-05 0.00015196073 -0.00026607657 0.00017984507 -389.38574 0 95400 -389.38574 -389.38574 -7.3938195e-07 3.1406355e-05 2.3003267e-05 -5.6627768e-05 -389.38574 0 95478 -389.38574 -389.38574 -1.1747536e-09 4.7636141e-09 1.3932348e-09 -9.6811096e-09 -389.38574 0 Loop time of 0.635224 on 1 procs for 489 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385730747 -389.385739309 -389.385739309 Force two-norm initial, final = 0.0303047 5.37258e-11 Force max component initial, final = 0.0232765 1.1674e-11 Final line search alpha, max atom move = 1 1.1674e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56164 | 0.56164 | 0.56164 | 0.0 | 88.42 Neigh | 0.002522 | 0.002522 | 0.002522 | 0.0 | 0.40 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 2.09 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.07 Other | | 0.05717 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 95478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95478 -389.38978 -389.38978 -12.354255 -13.10461 -5.0266488 -18.931507 -389.38978 0 95500 -389.38979 -389.38979 0.03148166 0.83149751 -1.2159067 0.47885413 -389.38979 0 95600 -389.38979 -389.38979 0.2049813 0.36353235 0.12696399 0.12444756 -389.38979 0 95700 -389.38979 -389.38979 -0.00020214602 0.0015785137 0.0016238216 -0.0038087734 -389.38979 0 95714 -389.38979 -389.38979 0.03848349 0.0093076231 0.054314314 0.051828534 -389.38979 0 Loop time of 0.233921 on 1 procs for 236 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.389780934 -389.389789057 -389.389789057 Force two-norm initial, final = 0.0296412 9.17549e-05 Force max component initial, final = 0.0228282 6.5492e-05 Final line search alpha, max atom move = 1 6.5492e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20532 | 0.20532 | 0.20532 | 0.0 | 87.77 Neigh | 0.0023649 | 0.0023649 | 0.0023649 | 0.0 | 1.01 Comm | 0.0063634 | 0.0063634 | 0.0063634 | 0.0 | 2.72 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.04 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.09 Other | | 0.01959 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 95714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95714 -389.39376 -389.39376 -11.995293 -12.6593 -4.8992337 -18.427347 -389.39376 0 95800 -389.39377 -389.39377 -0.072561844 -0.46600043 -0.010805145 0.25912004 -389.39377 0 95900 -389.39377 -389.39377 -0.0017516928 0.15197346 -0.17348974 0.016261201 -389.39377 0 96000 -389.39377 -389.39377 0.0046551181 0.0048306164 -0.012755454 0.021890192 -389.39377 0 96063 -389.39377 -389.39377 0.025506032 0.017414981 0.037467923 0.021635191 -389.39377 0 Loop time of 0.343244 on 1 procs for 349 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 = -389.393758544 -389.393766187 -389.393766187 Force two-norm initial, final = 0.0287878 7.02863e-05 Force max component initial, final = 0.0222199 4.51779e-05 Final line search alpha, max atom move = 1 4.51779e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30209 | 0.30209 | 0.30209 | 0.0 | 88.01 Neigh | 0.0023689 | 0.0023689 | 0.0023689 | 0.0 | 0.69 Comm | 0.0093293 | 0.0093293 | 0.0093293 | 0.0 | 2.72 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.09 Other | | 0.02911 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 96063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96063 -389.39764 -389.39764 -11.638967 -12.168748 -4.8155304 -17.932624 -389.39764 0 96100 -389.39765 -389.39765 -0.24486308 -0.20031085 -0.26912325 -0.26515514 -389.39765 0 96200 -389.39765 -389.39765 0.004571599 0.070943124 -0.071875121 0.014646794 -389.39765 0 96300 -389.39765 -389.39765 -0.00087556104 3.0535968e-05 -0.0014029754 -0.0012542437 -389.39765 0 96400 -389.39765 -389.39765 5.7285938e-05 0.0014492551 -0.00032819529 -0.00094920199 -389.39765 0 96500 -389.39765 -389.39765 3.1915198e-07 2.7550109e-07 2.0406572e-07 4.7788913e-07 -389.39765 0 96574 -389.39765 -389.39765 1.3832462e-07 1.9813619e-07 2.5666267e-07 -3.9824995e-08 -389.39765 0 Loop time of 0.93436 on 1 procs for 511 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397644535 -389.397651654 -389.397651654 Force two-norm initial, final = 0.0279166 3.9548e-10 Force max component initial, final = 0.0216229 3.09472e-10 Final line search alpha, max atom move = 1 3.09472e-10 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82413 | 0.82413 | 0.82413 | 0.0 | 88.20 Neigh | 0.0028148 | 0.0028148 | 0.0028148 | 0.0 | 0.30 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 1.68 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.09103 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 96574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96574 -389.40142 -389.40142 -11.24572 -11.660494 -4.7242024 -17.352464 -389.40142 0 96600 -389.40143 -389.40143 -1.2224861 -1.1036671 -2.0819321 -0.48185894 -389.40143 0 96700 -389.40143 -389.40143 -0.00021372088 -0.0010575165 0.0029510513 -0.0025346974 -389.40143 0 96800 -389.40143 -389.40143 -7.4634973e-05 -0.00044709689 0.0001370598 8.6132174e-05 -389.40143 0 96900 -389.40143 -389.40143 -3.9065284e-05 -8.9579553e-05 -8.9816144e-05 6.2199846e-05 -389.40143 0 97000 -389.40143 -389.40143 3.4676269e-07 -8.6828678e-07 4.1228671e-07 1.4962881e-06 -389.40143 0 97045 -389.40143 -389.40143 7.7423147e-09 -1.6838162e-08 3.4056906e-08 6.0082003e-09 -389.40143 0 Loop time of 0.625013 on 1 procs for 471 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.401419487 -389.401426049 -389.401426049 Force two-norm initial, final = 0.0269441 4.80863e-11 Force max component initial, final = 0.020923 4.10636e-11 Final line search alpha, max atom move = 1 4.10636e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54236 | 0.54236 | 0.54236 | 0.0 | 86.78 Neigh | 0.0032897 | 0.0032897 | 0.0032897 | 0.0 | 0.53 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 4.20 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.08 Other | | 0.05256 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 97045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97045 -389.40506 -389.40506 -10.780162 -11.09628 -4.5666395 -16.677567 -389.40506 0 97100 -389.40507 -389.40507 0.062845494 0.097580224 -0.073833512 0.16478977 -389.40507 0 97200 -389.40507 -389.40507 0.042886824 0.053221124 0.056679006 0.018760342 -389.40507 0 97300 -389.40507 -389.40507 0.0047754796 0.022665874 0.011176079 -0.019515514 -389.40507 0 97400 -389.40507 -389.40507 0.00096059244 0.00088075194 0.0009921269 0.0010088985 -389.40507 0 97500 -389.40507 -389.40507 4.6226745e-07 5.1916884e-07 4.1026302e-07 4.5737049e-07 -389.40507 0 97600 -389.40507 -389.40507 3.8992345e-09 -1.4931484e-08 2.523732e-09 2.4105456e-08 -389.40507 0 97656 -389.40507 -389.40507 -2.9177066e-09 -4.6712017e-09 -3.9716588e-09 -1.1025913e-10 -389.40507 0 Loop time of 0.655071 on 1 procs for 611 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 = -389.405063686 -389.405069671 -389.405069671 Force two-norm initial, final = 0.0258236 9.45586e-12 Force max component initial, final = 0.0201089 5.63223e-12 Final line search alpha, max atom move = 1 5.63223e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57653 | 0.57653 | 0.57653 | 0.0 | 88.01 Neigh | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.30 Comm | 0.017945 | 0.017945 | 0.017945 | 0.0 | 2.74 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.10 Other | | 0.05788 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 97656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97656 -389.40856 -389.40856 -10.263968 -10.488305 -4.3812438 -15.922354 -389.40856 0 97700 -389.40856 -389.40856 0.62131064 1.1490146 0.048319189 0.66659808 -389.40856 0 97800 -389.40856 -389.40856 0.19886309 0.37781689 0.032019443 0.18675293 -389.40856 0 97900 -389.40856 -389.40856 0.047929052 0.033130481 0.058775926 0.05188075 -389.40856 0 98000 -389.40856 -389.40856 0.11506302 0.14547245 0.0099564382 0.18976016 -389.40856 0 98100 -389.40856 -389.40856 0.0011155673 0.0010361675 0.0014463859 0.00086414861 -389.40856 0 98200 -389.40856 -389.40856 -1.0104515e-05 -7.8421862e-06 -2.5673276e-05 3.2019183e-06 -389.40856 0 98300 -389.40856 -389.40856 5.4936846e-08 1.4163152e-06 -2.6620916e-07 -9.8529546e-07 -389.40856 0 98400 -389.40856 -389.40856 1.920549e-08 1.6565262e-08 3.1094323e-08 9.956886e-09 -389.40856 0 98448 -389.40856 -389.40856 -1.432141e-09 -2.0803637e-09 -6.6940107e-10 -1.5466583e-09 -389.40856 0 Loop time of 1.00932 on 1 procs for 792 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408557201 -389.40856259 -389.40856259 Force two-norm initial, final = 0.0245852 4.67228e-12 Force max component initial, final = 0.019198 2.50832e-12 Final line search alpha, max atom move = 1 2.50832e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88825 | 0.88825 | 0.88825 | 0.0 | 88.01 Neigh | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.18 Comm | 0.034434 | 0.034434 | 0.034434 | 0.0 | 3.41 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.08 Other | | 0.08387 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 98448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98448 -389.41188 -389.41188 -9.6941196 -9.8341239 -4.1671881 -15.081047 -389.41188 0 98500 -389.41188 -389.41188 0.74765677 0.9817005 0.058466116 1.2028037 -389.41188 0 98600 -389.41188 -389.41188 0.2197928 0.44890451 0.13845415 0.072019733 -389.41188 0 98700 -389.41188 -389.41188 0.15066995 0.3262128 0.017593208 0.10820385 -389.41188 0 98800 -389.41188 -389.41188 0.025551405 0.0049750969 -0.25876333 0.33044245 -389.41188 0 98900 -389.41188 -389.41188 -1.0334199e-05 -0.0019772186 -0.0013972637 0.0033434797 -389.41188 0 99000 -389.41188 -389.41188 -9.7287286e-09 -4.7477117e-07 1.4068534e-07 3.0489965e-07 -389.41188 0 99056 -389.41188 -389.41188 -2.4873933e-09 4.879797e-09 6.5448073e-10 -1.2996458e-08 -389.41188 0 Loop time of 0.599776 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 = -389.411879964 -389.411884745 -389.411884745 Force two-norm initial, final = 0.0232215 1.00952e-10 Force max component initial, final = 0.0181833 2.06173e-11 Final line search alpha, max atom move = 1 2.06173e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53039 | 0.53039 | 0.53039 | 0.0 | 88.43 Neigh | 0.0015798 | 0.0015798 | 0.0015798 | 0.0 | 0.26 Comm | 0.016191 | 0.016191 | 0.016191 | 0.0 | 2.70 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.09 Other | | 0.05093 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 99056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99056 -389.41501 -389.41501 -9.0739908 -9.1382279 -3.9253417 -14.158403 -389.41501 0 99100 -389.41502 -389.41502 -0.050472294 -0.028098309 -0.092959338 -0.030359234 -389.41502 0 99200 -389.41502 -389.41502 0.0081836502 0.007839866 0.0060591168 0.010651968 -389.41502 0 99300 -389.41502 -389.41502 5.950919e-07 6.5822181e-06 -5.7119857e-06 9.1504322e-07 -389.41502 0 99400 -389.41502 -389.41502 1.0142908e-07 1.5917584e-07 1.1890617e-07 2.6205238e-08 -389.41502 0 99479 -389.41502 -389.41502 -7.8846554e-10 7.1523883e-09 -1.4309785e-08 4.7920001e-09 -389.41502 0 Loop time of 0.481013 on 1 procs for 423 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415011843 -389.415016013 -389.415016013 Force two-norm initial, final = 0.02174 2.29546e-11 Force max component initial, final = 0.0170706 1.72528e-11 Final line search alpha, max atom move = 1 1.72528e-11 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4003 | 0.4003 | 0.4003 | 0.0 | 83.22 Neigh | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.33 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 6.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.08 Other | | 0.04807 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 99479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99479 -389.41793 -389.41793 -8.4033816 -8.4025622 -3.655473 -13.152109 -389.41793 0 99500 -389.41794 -389.41794 -0.4411066 0.20652023 -0.91457368 -0.61526635 -389.41794 0 99600 -389.41794 -389.41794 0.081667561 0.17689033 -0.058526052 0.1266384 -389.41794 0 99700 -389.41794 -389.41794 0.08915005 0.11321162 0.069218933 0.085019598 -389.41794 0 99800 -389.41794 -389.41794 0.11312528 0.091699394 0.10501839 0.14265806 -389.41794 0 99900 -389.41794 -389.41794 0.0043768242 0.0048550557 0.00072300049 0.0075524165 -389.41794 0 99980 -389.41794 -389.41794 1.3954303e-06 1.1271591e-05 -4.1015445e-06 -2.9837559e-06 -389.41794 0 Loop time of 0.495587 on 1 procs for 501 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 = -389.417932716 -389.41793628 -389.41793628 Force two-norm initial, final = 0.0201397 1.73201e-08 Force max component initial, final = 0.0158571 1.35897e-08 Final line search alpha, max atom move = 1 1.35897e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43738 | 0.43738 | 0.43738 | 0.0 | 88.26 Neigh | 0.0019479 | 0.0019479 | 0.0019479 | 0.0 | 0.39 Comm | 0.013454 | 0.013454 | 0.013454 | 0.0 | 2.71 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.10 Other | | 0.04221 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 99980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99980 -389.42062 -389.42062 -7.6847406 -7.6314018 -3.3569775 -12.065842 -389.42062 0 100000 -389.42063 -389.42063 -0.96394473 0.51317695 -2.0463269 -1.3586843 -389.42063 0 100100 -389.42063 -389.42063 -0.30494083 0.18545718 -0.61380548 -0.48647419 -389.42063 0 100200 -389.42063 -389.42063 -0.076767473 -0.1771645 0.080769417 -0.13390733 -389.42063 0 100300 -389.42063 -389.42063 -0.0096658119 -0.0088507886 -0.017286566 -0.0028600808 -389.42063 0 100400 -389.42063 -389.42063 -4.9151881e-05 -0.00046858373 -0.00044269051 0.0007638186 -389.42063 0 100500 -389.42063 -389.42063 -2.717015e-07 -6.045855e-08 3.9184408e-08 -7.9383036e-07 -389.42063 0 100585 -389.42063 -389.42063 -2.8880277e-07 -3.2944562e-07 -3.302413e-07 -2.0672138e-07 -389.42063 0 Loop time of 1.26909 on 1 procs for 605 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.420622528 -389.420625502 -389.420625502 Force two-norm initial, final = 0.0184263 6.15859e-10 Force max component initial, final = 0.0145472 3.98151e-10 Final line search alpha, max atom move = 1 3.98151e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1434 | 1.1434 | 1.1434 | 0.0 | 90.10 Neigh | 0.0016201 | 0.0016201 | 0.0016201 | 0.0 | 0.13 Comm | 0.017708 | 0.017708 | 0.017708 | 0.0 | 1.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.05 Other | | 0.1056 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19430 ave 19430 max 19430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19430 Ave neighs/atom = 167.5 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 : 100585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100585 -389.42306 -389.42306 -6.9196713 -6.827622 -3.0311237 -10.900268 -389.42306 0 100600 -389.42306 -389.42306 -0.028252026 0.038261593 -0.15249021 0.029472541 -389.42306 0 100700 -389.42306 -389.42306 -0.00745469 0.0050966483 -0.024648145 -0.0028125731 -389.42306 0 100800 -389.42306 -389.42306 -0.0021438407 -0.0031934946 -0.0011567074 -0.0020813201 -389.42306 0 100900 -389.42306 -389.42306 -0.00040662461 -0.0015192752 0.0014888083 -0.001189407 -389.42306 0 101000 -389.42306 -389.42306 -8.7419158e-09 -8.7401705e-09 -5.061944e-09 -1.2423633e-08 -389.42306 0 101100 -389.42306 -389.42306 6.5693022e-08 9.0694865e-08 5.5297639e-08 5.1086563e-08 -389.42306 0 101103 -389.42306 -389.42306 4.3190619e-09 1.1423987e-09 5.5298912e-09 6.2848959e-09 -389.42306 0 Loop time of 0.535282 on 1 procs for 518 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423061374 -389.423063782 -389.423063782 Force two-norm initial, final = 0.0166026 1.42627e-11 Force max component initial, final = 0.0131418 7.57733e-12 Final line search alpha, max atom move = 1 7.57733e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4738 | 0.4738 | 0.4738 | 0.0 | 88.51 Neigh | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.30 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 2.65 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.09 Other | | 0.0451 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 101103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101103 -389.42523 -389.42523 -6.1093162 -5.9941657 -2.677502 -9.6562808 -389.42523 0 101200 -389.42523 -389.42523 0.0020987862 0.0016700872 0.0023869764 0.0022392951 -389.42523 0 101300 -389.42523 -389.42523 8.3479502e-05 6.1622323e-05 5.2502113e-05 0.00013631407 -389.42523 0 101400 -389.42523 -389.42523 -3.614194e-08 -4.7384618e-06 5.163281e-06 -5.3324503e-07 -389.42523 0 101500 -389.42523 -389.42523 1.3814386e-08 1.6801385e-09 2.4286559e-08 1.547646e-08 -389.42523 0 101600 -389.42523 -389.42523 5.9237582e-09 6.0588146e-09 5.42483e-09 6.2876301e-09 -389.42523 0 101612 -389.42523 -389.42523 7.5454824e-10 8.3883544e-10 6.699692e-10 7.548401e-10 -389.42523 0 Loop time of 0.589816 on 1 procs for 509 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425229554 -389.42523143 -389.42523143 Force two-norm initial, final = 0.014671 1.95424e-12 Force max component initial, final = 0.0116419 1.01132e-12 Final line search alpha, max atom move = 1 1.01132e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53037 | 0.53037 | 0.53037 | 0.0 | 89.92 Neigh | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.28 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 2.33 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.04342 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 101612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101612 -389.42711 -389.42711 -5.2564243 -5.1359457 -2.2958529 -8.3374742 -389.42711 0 101700 -389.42711 -389.42711 -0.59188455 -0.87699078 -0.78131535 -0.11734752 -389.42711 0 101740 -389.42711 -389.42711 -0.010340817 -0.029678386 -0.0038852148 0.0025411489 -389.42711 0 Loop time of 0.278675 on 1 procs for 128 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427107652 -389.427109039 -389.427109039 Force two-norm initial, final = 0.0126377 6.77773e-05 Force max component initial, final = 0.0100518 3.57806e-05 Final line search alpha, max atom move = 1 3.57806e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24952 | 0.24952 | 0.24952 | 0.0 | 89.54 Neigh | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.29 Comm | 0.0039432 | 0.0039432 | 0.0039432 | 0.0 | 1.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.05 Other | | 0.02426 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 101740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101740 -389.42868 -389.42868 -4.3700933 -4.2837301 -1.8898621 -6.9366877 -389.42868 0 101800 -389.42868 -389.42868 -0.19584774 -0.022871833 -0.14874675 -0.41592463 -389.42868 0 101900 -389.42868 -389.42868 -0.1978028 -0.056858419 -0.085960439 -0.45058955 -389.42868 0 102000 -389.42868 -389.42868 -0.076859881 -0.17221495 -0.10102691 0.042662212 -389.42868 0 102100 -389.42868 -389.42868 -0.031140861 -0.042374423 -0.035189947 -0.015858213 -389.42868 0 102200 -389.42868 -389.42868 -2.2878577e-05 -2.3768006e-05 -2.3300746e-05 -2.1566978e-05 -389.42868 0 102300 -389.42868 -389.42868 -5.4728451e-09 4.465844e-09 3.4958297e-08 -5.5842676e-08 -389.42868 0 102400 -389.42868 -389.42868 -5.1435285e-10 2.3365738e-09 -1.4177153e-09 -2.461917e-09 -389.42868 0 102447 -389.42868 -389.42868 -8.9206019e-09 -4.8738192e-09 -1.5083138e-08 -6.8048484e-09 -389.42868 0 Loop time of 0.929583 on 1 procs for 707 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.428676616 -389.428677567 -389.428677567 Force two-norm initial, final = 0.0105169 2.09395e-11 Force max component initial, final = 0.00836292 1.81842e-11 Final line search alpha, max atom move = 1 1.81842e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84354 | 0.84354 | 0.84354 | 0.0 | 90.74 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.10 Comm | 0.020018 | 0.020018 | 0.020018 | 0.0 | 2.15 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.07 Other | | 0.06422 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 102447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102447 -389.42992 -389.42992 -3.4261111 -3.354968 -1.4500153 -5.47335 -389.42992 0 102500 -389.42992 -389.42992 0.011073755 -0.038617611 0.0084760546 0.063362822 -389.42992 0 102600 -389.42992 -389.42992 0.00027864664 -0.00097251369 0.0021192668 -0.00031081324 -389.42992 0 102686 -389.42992 -389.42992 0.00043748434 0.00056315059 0.00027760498 0.00047169744 -389.42992 0 Loop time of 0.346798 on 1 procs for 239 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 = -389.429917786 -389.429918379 -389.429918379 Force two-norm initial, final = 0.00827017 9.58601e-07 Force max component initial, final = 0.00659867 6.78932e-07 Final line search alpha, max atom move = 1 6.78932e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31656 | 0.31656 | 0.31656 | 0.0 | 91.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068512 | 0.0068512 | 0.0068512 | 0.0 | 1.98 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.07 Other | | 0.02309 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 102686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102686 -389.43081 -389.43081 -2.4512112 -2.4387835 -0.98524284 -3.9296074 -389.43081 0 102700 -389.43081 -389.43081 -0.057235524 -0.035226549 -0.062437723 -0.074042301 -389.43081 0 102800 -389.43081 -389.43081 -0.060080015 -0.052655274 -0.040955488 -0.086629283 -389.43081 0 102896 -389.43081 -389.43081 -0.0034346324 -0.00085887002 -0.0006529292 -0.0087920978 -389.43081 0 Loop time of 0.331644 on 1 procs for 210 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 = -389.430813041 -389.430813347 -389.430813347 Force two-norm initial, final = 0.00594179 1.08053e-05 Force max component initial, final = 0.00473751 1.05997e-05 Final line search alpha, max atom move = 1 1.05997e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29757 | 0.29757 | 0.29757 | 0.0 | 89.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061319 | 0.0061319 | 0.0061319 | 0.0 | 1.85 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.06 Other | | 0.02769 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 102896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102896 -389.43134 -389.43134 -1.4463236 -1.5145703 -0.49617256 -2.328228 -389.43134 0 102900 -389.43134 -389.43134 -0.49396221 0.84628763 -2.2317924 -0.096381873 -389.43134 0 103000 -389.43134 -389.43134 -0.014262664 -0.032343742 -0.047643324 0.037199075 -389.43134 0 103100 -389.43134 -389.43134 0.00016140348 0.00045336787 0.00011580807 -8.4965494e-05 -389.43134 0 103200 -389.43134 -389.43134 -6.2665458e-05 -0.00099891722 0.00015788911 0.00065303173 -389.43134 0 103300 -389.43134 -389.43134 -2.3420512e-05 -2.5840388e-05 -2.4871118e-05 -1.955003e-05 -389.43134 0 103377 -389.43134 -389.43134 1.5800132e-08 1.581379e-08 1.8090267e-08 1.3496338e-08 -389.43134 0 Loop time of 0.636325 on 1 procs for 481 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431344802 -389.431344909 -389.431344909 Force two-norm initial, final = 0.00354308 3.39394e-11 Force max component initial, final = 0.00280689 2.18094e-11 Final line search alpha, max atom move = 1 2.18094e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56372 | 0.56372 | 0.56372 | 0.0 | 88.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 2.09 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.05878 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 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 : 103377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.502 | 4.502 | 4.502 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103377 -389.4315 -389.4315 -0.39850186 -0.57969228 0.022025741 -0.63783904 -389.4315 0 103400 -389.4315 -389.4315 0.15071178 0.17090134 0.15150784 0.12972617 -389.4315 0 103425 -389.4315 -389.4315 -0.0095188484 -0.047849329 0.026559252 -0.007266468 -389.4315 0 Loop time of 0.0475309 on 1 procs for 48 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431496133 -389.431496142 -389.431496142 Force two-norm initial, final = 0.0010765 6.73017e-05 Force max component initial, final = 0.00076897 5.76865e-05 Final line search alpha, max atom move = 1 5.76865e-05 Iterations, force evaluations = 48 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.042072 | 0.042072 | 0.042072 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 2.63 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.04 Modify | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.08 Other | | 0.004152 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19446 ave 19446 max 19446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19446 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:24 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.0148 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.8061 666.85015 666.85015 3975.718 -388.82662 0 100 -389.44097 -389.44097 -126.51214 282.7921 281.47039 -943.79892 -389.44097 0 200 -389.46455 -389.46455 -82.767256 -188.19474 24.144928 -84.251955 -389.46455 0 300 -389.46824 -389.46824 -2.2578291 -10.241398 3.8149118 -0.34700114 -389.46824 0 400 -389.46889 -389.46889 8.579359 8.9587578 8.3032914 8.4760279 -389.46889 0 500 -389.4689 -389.4689 0.60725418 0.61687558 0.64199029 0.56289667 -389.4689 0 600 -389.4689 -389.4689 0.022312533 -0.049370485 0.20965878 -0.093350696 -389.4689 0 700 -389.4689 -389.4689 1.2154096e-05 3.1843992e-05 4.1851174e-05 -3.7232877e-05 -389.4689 0 800 -389.4689 -389.4689 3.9888492e-08 -1.4174238e-07 2.7191305e-07 -1.0505199e-08 -389.4689 0 892 -389.4689 -389.4689 -1.0191093e-09 -1.5879125e-09 -2.3151577e-09 8.4574232e-10 -389.4689 0 Loop time of 1.26657 on 1 procs for 892 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 = -388.826622626 -389.468901639 -389.468901639 Force two-norm initial, final = 5.31478 5.05301e-12 Force max component initial, final = 4.78044 2.79727e-12 Final line search alpha, max atom move = 1 2.79727e-12 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92197 | 0.92197 | 0.92197 | 0.0 | 72.79 Neigh | 0.18466 | 0.18466 | 0.18466 | 0.0 | 14.58 Comm | 0.050377 | 0.050377 | 0.050377 | 0.0 | 3.98 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1094 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 265 Dangerous builds = 184 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -389.20713 -389.20713 -1081.236 -902.48929 -882.71851 -1458.5003 -389.20713 0 900 -389.44327 -389.44327 -1116.8743 -2968.4265 -2347.2031 1965.0066 -389.44327 0 1000 -389.62769 -389.62769 171.62763 2.0142921 227.83065 285.03796 -389.62769 0 1100 -389.64313 -389.64313 -140.38592 -78.707098 -49.424375 -293.02628 -389.64313 0 1200 -389.64915 -389.64915 -28.49145 -30.023667 -31.122501 -24.328182 -389.64915 0 1300 -389.64978 -389.64978 -1.616283 -0.6776283 -2.6184812 -1.5527395 -389.64978 0 1400 -389.64985 -389.64985 2.102509 -1.0983052 2.1828252 5.2230071 -389.64985 0 1500 -389.64985 -389.64985 1.3704172 2.4929821 1.7621724 -0.14390302 -389.64985 0 1600 -389.64985 -389.64985 1.8797745 3.3260591 0.66008009 1.6531842 -389.64985 0 1700 -389.64985 -389.64985 1.3681029 2.8015924 0.069697428 1.233019 -389.64985 0 1800 -389.64985 -389.64985 0.56240287 0.54660992 1.2424157 -0.101817 -389.64985 0 1900 -389.64985 -389.64985 0.38380132 0.21782182 0.39186604 0.54171611 -389.64985 0 2000 -389.64986 -389.64986 0.25853578 0.78921247 -1.0323994 1.0187942 -389.64986 0 2100 -389.64986 -389.64986 1.9156984 1.5175593 1.6930747 2.5364612 -389.64986 0 2200 -389.64986 -389.64986 0.069070596 0.083928608 -0.20264184 0.32592502 -389.64986 0 2300 -389.64986 -389.64986 -0.014862276 0.033500713 -0.04158287 -0.036504672 -389.64986 0 2400 -389.64986 -389.64986 -0.1218401 -0.14014302 -0.11483974 -0.11053754 -389.64986 0 2500 -389.64986 -389.64986 -0.0021896182 -0.0023071848 -0.0019107169 -0.0023509528 -389.64986 0 2600 -389.64986 -389.64986 -4.3937807e-05 2.4554245e-05 -0.0002994481 0.00014308044 -389.64986 0 2700 -389.64986 -389.64986 -1.8581239e-06 -3.2745028e-06 -2.640909e-06 3.4104007e-07 -389.64986 0 2800 -389.64986 -389.64986 1.5668042e-06 1.3873784e-06 1.3967085e-06 1.9163257e-06 -389.64986 0 2900 -389.64986 -389.64986 2.0937878e-08 -5.2303547e-08 -3.1553434e-07 4.3065152e-07 -389.64986 0 2959 -389.64986 -389.64986 -6.5766917e-10 9.3666074e-10 9.2629678e-09 -1.2172636e-08 -389.64986 0 Loop time of 2.47517 on 1 procs for 2067 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.207125233 -389.649856397 -389.649856397 Force two-norm initial, final = 2.49453 4.70716e-11 Force max component initial, final = 1.76162 1.46995e-11 Final line search alpha, max atom move = 1 1.46995e-11 Iterations, force evaluations = 2067 4133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 82.85 Neigh | 0.15009 | 0.15009 | 0.15009 | 0.0 | 6.06 Comm | 0.066172 | 0.066172 | 0.066172 | 0.0 | 2.67 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2078 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 267 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959 -389.33717 -389.33717 1088.5544 308.05324 464.8491 2492.7609 -389.33717 0 3000 -389.38026 -389.38026 -73.024428 105.48692 -66.020451 -258.53975 -389.38026 0 3100 -389.38573 -389.38573 -8.4048246 -8.3184174 -2.1168243 -14.779232 -389.38573 0 3200 -389.38586 -389.38586 -0.45359966 0.27440812 1.0595804 -2.6947875 -389.38586 0 3300 -389.38586 -389.38586 3.0535285 5.3782924 2.5782905 1.2040025 -389.38586 0 3400 -389.38586 -389.38586 0.10740733 0.10209437 0.20434861 0.015779009 -389.38586 0 3500 -389.38586 -389.38586 -0.31021693 -0.33353578 -0.32279237 -0.27432266 -389.38586 0 3600 -389.38586 -389.38586 0.010953728 -0.18357622 0.1575493 0.0588881 -389.38586 0 3700 -389.38586 -389.38586 0.054602471 0.055204918 0.056718502 0.051883993 -389.38586 0 3719 -389.38586 -389.38586 0.001168661 -0.006390369 0.0046613327 0.0052350193 -389.38586 0 Loop time of 1.3349 on 1 procs for 760 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337168523 -389.385862228 -389.385862228 Force two-norm initial, final = 3.1047 2.30997e-05 Force max component initial, final = 2.99995 7.70523e-06 Final line search alpha, max atom move = 1 7.70523e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 81.34 Neigh | 0.080281 | 0.080281 | 0.080281 | 0.0 | 6.01 Comm | 0.052239 | 0.052239 | 0.052239 | 0.0 | 3.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.1156 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 162 Dangerous builds = 105 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3719 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3719 -389.38583 -389.38583 5.6654009 -1.3765237 2.2081673 16.164559 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 3719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3719 -389.38583 -389.38583 5.6654009 -1.3765237 2.2081673 16.164559 -389.38583 0 3792 -389.38583 -389.38583 0.13283597 0.12857459 0.15565697 0.11427635 -389.38583 0 Loop time of 0.152551 on 1 procs for 73 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385827774 -389.385829192 -389.385829192 Force two-norm initial, final = 0.019858 0.000293996 Force max component initial, final = 0.0194885 0.000187667 Final line search alpha, max atom move = 1 0.000187667 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11336 | 0.11336 | 0.11336 | 0.0 | 74.31 Neigh | 0.0033271 | 0.0033271 | 0.0033271 | 0.0 | 2.18 Comm | 0.029239 | 0.029239 | 0.029239 | 0.0 | 19.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.04 Other | | 0.006562 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3792 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3792 -389.38585 -389.38585 5.6047608 -1.4308772 2.3378455 15.907314 -389.38585 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 3792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3792 -389.38585 -389.38585 5.6047608 -1.4308772 2.3378455 15.907314 -389.38585 0 3800 -389.38585 -389.38585 -9.7193191 -8.3719952 -9.6028367 -11.183125 -389.38585 0 3900 -389.38585 -389.38585 0.017021853 -0.12972628 0.07018858 0.11060326 -389.38585 0 4000 -389.38585 -389.38585 0.0032512772 0.035941315 -0.0065348487 -0.019652635 -389.38585 0 4100 -389.38585 -389.38585 0.00017496992 -0.0072355848 0.0045653647 0.0031951299 -389.38585 0 4200 -389.38585 -389.38585 -0.0010385114 -0.0010088939 -0.00094756951 -0.0011590708 -389.38585 0 4300 -389.38585 -389.38585 1.7961036e-06 1.7255619e-06 1.8504291e-06 1.8123196e-06 -389.38585 0 4329 -389.38585 -389.38585 -2.3872209e-08 -1.9499776e-07 3.3784757e-07 -2.1446644e-07 -389.38585 0 Loop time of 1.18803 on 1 procs for 537 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385847915 -389.38584935 -389.38584935 Force two-norm initial, final = 0.0195827 6.36217e-10 Force max component initial, final = 0.0191785 4.07328e-10 Final line search alpha, max atom move = 1 4.07328e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 87.67 Neigh | 0.019685 | 0.019685 | 0.019685 | 0.0 | 1.66 Comm | 0.044692 | 0.044692 | 0.044692 | 0.0 | 3.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.05 Other | | 0.08136 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4329 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4329 -389.38583 -389.38583 -2.7124097 0.80154953 -1.0914423 -7.8473365 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 4329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4329 -389.38583 -389.38583 -2.7124097 0.80154953 -1.0914423 -7.8473365 -389.38583 0 4400 -389.38583 -389.38583 0.14527225 0.14207789 0.15466437 0.13907448 -389.38583 0 4479 -389.38583 -389.38583 -0.075585094 -0.083144393 -0.082261601 -0.061349288 -389.38583 0 Loop time of 0.346379 on 1 procs for 150 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38583233 -389.385832668 -389.385832668 Force two-norm initial, final = 0.00966362 0.000161183 Force max component initial, final = 0.00946116 0.000100243 Final line search alpha, max atom move = 1 0.000100243 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28921 | 0.28921 | 0.28921 | 0.0 | 83.50 Neigh | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.25 Comm | 0.0047433 | 0.0047433 | 0.0047433 | 0.0 | 1.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.05 Other | | 0.05137 | | | 14.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4479 -389.38583 -389.38583 -2.8362527 0.67154826 -1.1794399 -8.0008664 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 4479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4479 -389.38583 -389.38583 -2.8362527 0.67154826 -1.1794399 -8.0008664 -389.38583 0 4500 -389.38583 -389.38583 1.3217552 1.3415256 1.8331043 0.79063568 -389.38583 0 4600 -389.38583 -389.38583 0.022767366 0.024582517 0.019745338 0.023974244 -389.38583 0 4700 -389.38583 -389.38583 4.3826652e-07 8.3893524e-06 9.3360077e-06 -1.641056e-05 -389.38583 0 4800 -389.38583 -389.38583 -1.270132e-06 -1.3941286e-06 -1.0956928e-06 -1.3205746e-06 -389.38583 0 4900 -389.38583 -389.38583 -8.0586969e-09 5.4930628e-09 5.0777574e-09 -3.4746911e-08 -389.38583 0 4978 -389.38583 -389.38583 5.9178455e-09 1.0426883e-09 1.2135256e-08 4.5755921e-09 -389.38583 0 Loop time of 0.718521 on 1 procs for 499 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828856 -389.385829197 -389.385829197 Force two-norm initial, final = 0.00984478 1.64378e-11 Force max component initial, final = 0.00964623 1.46307e-11 Final line search alpha, max atom move = 1 1.46307e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60306 | 0.60306 | 0.60306 | 0.0 | 83.93 Neigh | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.13 Comm | 0.045944 | 0.045944 | 0.045944 | 0.0 | 6.39 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.07 Other | | 0.06796 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4978 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4978 -389.38584 -389.38584 -2.8094063 0.70631224 -1.1025315 -8.0319996 -389.38584 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 4978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4978 -389.38584 -389.38584 -2.8094063 0.70631224 -1.1025315 -8.0319996 -389.38584 0 5000 -389.38584 -389.38584 -0.37143886 -0.29454858 0.99553958 -1.8153076 -389.38584 0 5100 -389.38584 -389.38584 0.0025259555 -0.02923326 0.057622763 -0.020811637 -389.38584 0 5200 -389.38584 -389.38584 -0.054295409 -0.06266483 -0.066522514 -0.033698884 -389.38584 0 5300 -389.38584 -389.38584 -0.0011713003 0.028067879 -0.014788595 -0.016793185 -389.38584 0 5400 -389.38584 -389.38584 -0.00086486261 -0.0094888472 0.00033796666 0.0065562927 -389.38584 0 5500 -389.38584 -389.38584 -3.4889708e-07 -5.2219728e-07 -3.0606546e-07 -2.184285e-07 -389.38584 0 5600 -389.38584 -389.38584 -8.2024354e-08 -9.5737624e-08 -5.3243758e-08 -9.709168e-08 -389.38584 0 5663 -389.38584 -389.38584 4.8971761e-09 6.6739159e-09 6.0807286e-10 7.4095396e-09 -389.38584 0 Loop time of 0.686567 on 1 procs for 685 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 = -389.385838668 -389.385839022 -389.385839022 Force two-norm initial, final = 0.00987158 1.48839e-11 Force max component initial, final = 0.00968372 8.9333e-12 Final line search alpha, max atom move = 1 8.9333e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60786 | 0.60786 | 0.60786 | 0.0 | 88.54 Neigh | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.12 Comm | 0.018702 | 0.018702 | 0.018702 | 0.0 | 2.72 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.09 Other | | 0.05841 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5663 -389.38583 -389.38583 1.4104322 -0.3479107 0.55118341 4.028024 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 5663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5663 -389.38583 -389.38583 1.4104322 -0.3479107 0.55118341 4.028024 -389.38583 0 5700 -389.38583 -389.38583 -0.056347014 -0.052389806 -0.053539213 -0.063112023 -389.38583 0 5800 -389.38583 -389.38583 -0.022740983 -0.018701587 -0.026356423 -0.023164938 -389.38583 0 5900 -389.38583 -389.38583 -0.0018303651 -0.001738865 -0.0022865549 -0.0014656756 -389.38583 0 6000 -389.38583 -389.38583 -5.4790919e-05 -5.9024192e-05 -2.3404713e-05 -8.1943851e-05 -389.38583 0 6100 -389.38583 -389.38583 -4.9123826e-09 -1.3521457e-08 -3.3758603e-08 3.2542913e-08 -389.38583 0 6189 -389.38583 -389.38583 2.425966e-09 3.6759948e-09 6.5946542e-10 2.9424379e-09 -389.38583 0 Loop time of 1.13958 on 1 procs for 526 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385832353 -389.385832442 -389.385832442 Force two-norm initial, final = 0.00494937 6.47193e-12 Force max component initial, final = 0.00485633 4.43193e-12 Final line search alpha, max atom move = 1 4.43193e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98573 | 0.98573 | 0.98573 | 0.0 | 86.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046922 | 0.046922 | 0.046922 | 0.0 | 4.12 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.05 Other | | 0.1063 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6189 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6189 -389.38583 -389.38583 1.3984939 -0.35931666 0.54969059 4.0051077 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6189 -389.38583 -389.38583 1.3984939 -0.35931666 0.54969059 4.0051077 -389.38583 0 6200 -389.38583 -389.38583 0.27892229 0.3174988 0.40222962 0.11703844 -389.38583 0 6300 -389.38583 -389.38583 0.0088029869 0.0075165253 0.010492894 0.0083995411 -389.38583 0 6400 -389.38583 -389.38583 0.0011587412 0.00074986806 0.0018028157 0.00092353978 -389.38583 0 6500 -389.38583 -389.38583 0.00031605484 0.00038724403 0.00023772558 0.00032319492 -389.38583 0 6600 -389.38583 -389.38583 1.3267804e-06 1.4651413e-06 1.3319709e-06 1.1832288e-06 -389.38583 0 6660 -389.38583 -389.38583 -7.2576448e-09 1.2140381e-08 -2.2061731e-08 -1.1851584e-08 -389.38583 0 Loop time of 0.527968 on 1 procs for 471 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385829109 -389.385829197 -389.385829197 Force two-norm initial, final = 0.00492336 3.75471e-11 Force max component initial, final = 0.00482872 2.65986e-11 Final line search alpha, max atom move = 1 2.65986e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46685 | 0.46685 | 0.46685 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014489 | 0.014489 | 0.014489 | 0.0 | 2.74 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.04601 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6660 -389.38583 -389.38583 1.385883 -0.37255526 0.54825078 3.9819535 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 6660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6660 -389.38583 -389.38583 1.385883 -0.37255526 0.54825078 3.9819535 -389.38583 0 6700 -389.38583 -389.38583 0.068352734 -0.1192018 -0.12089127 0.44515127 -389.38583 0 6800 -389.38583 -389.38583 -4.7950439e-05 0.00023092653 2.8559757e-05 -0.0004033376 -389.38583 0 6900 -389.38583 -389.38583 -8.1716144e-07 -7.1561863e-05 2.1594468e-05 4.751591e-05 -389.38583 0 7000 -389.38583 -389.38583 3.7745591e-08 7.1993618e-08 9.8777768e-08 -5.7534612e-08 -389.38583 0 7100 -389.38583 -389.38583 -3.7398783e-09 -3.5973015e-09 -2.1469999e-10 -7.4076336e-09 -389.38583 0 7103 -389.38583 -389.38583 9.7297065e-09 1.0322589e-08 1.0338781e-08 8.52775e-09 -389.38583 0 Loop time of 1.00108 on 1 procs for 443 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385829189 -389.385829276 -389.385829276 Force two-norm initial, final = 0.00489736 2.4106e-11 Force max component initial, final = 0.00480081 1.24649e-11 Final line search alpha, max atom move = 1 1.24649e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8351 | 0.8351 | 0.8351 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045395 | 0.045395 | 0.045395 | 0.0 | 4.53 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.05 Other | | 0.12 | | | 11.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7103 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7103 -389.38583 -389.38583 -0.69127782 0.18793373 -0.27408168 -1.9876855 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7103 -389.38583 -389.38583 -0.69127782 0.18793373 -0.27408168 -1.9876855 -389.38583 0 7200 -389.38583 -389.38583 0.0038876027 0.0036390465 0.0032319564 0.0047918051 -389.38583 0 7300 -389.38583 -389.38583 0.00022269813 0.00022261462 0.00020465656 0.00024082322 -389.38583 0 7400 -389.38583 -389.38583 2.8380354e-06 9.6893865e-07 4.3650431e-06 3.1801243e-06 -389.38583 0 7500 -389.38583 -389.38583 3.7644438e-07 -1.0019184e-06 -3.8408549e-07 2.515337e-06 -389.38583 0 7559 -389.38583 -389.38583 1.4742964e-08 3.8939187e-09 2.1245077e-08 1.9089896e-08 -389.38583 0 Loop time of 0.941903 on 1 procs for 456 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3858288 -389.385828822 -389.385828822 Force two-norm initial, final = 0.00244499 3.49216e-11 Force max component initial, final = 0.00239644 2.5614e-11 Final line search alpha, max atom move = 1 2.5614e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87545 | 0.87545 | 0.87545 | 0.0 | 92.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012863 | 0.012863 | 0.012863 | 0.0 | 1.37 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.05 Other | | 0.05307 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7559 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7559 -389.38583 -389.38583 -0.69464791 0.18445642 -0.27457476 -1.9938254 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7559 -389.38583 -389.38583 -0.69464791 0.18445642 -0.27457476 -1.9938254 -389.38583 0 7600 -389.38583 -389.38583 0.20501518 0.15008803 0.068398321 0.39655919 -389.38583 0 7700 -389.38583 -389.38583 0.015694316 0.01407778 0.012050287 0.02095488 -389.38583 0 7800 -389.38583 -389.38583 6.4144286e-05 0.00010686695 -5.9239624e-05 0.00014480553 -389.38583 0 7854 -389.38583 -389.38583 2.1808719e-06 -8.9454043e-07 -5.5099247e-06 1.2947081e-05 -389.38583 0 Loop time of 0.327484 on 1 procs for 295 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385829175 -389.385829197 -389.385829197 Force two-norm initial, final = 0.0024519 1.73576e-08 Force max component initial, final = 0.00240384 1.56096e-08 Final line search alpha, max atom move = 1 1.56096e-08 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27944 | 0.27944 | 0.27944 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023392 | 0.023392 | 0.023392 | 0.0 | 7.14 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.08 Other | | 0.02433 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7854 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7854 -389.38583 -389.38583 0.34772541 -0.091809987 0.13728186 0.99770436 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7854 -389.38583 -389.38583 0.34772541 -0.091809987 0.13728186 0.99770436 -389.38583 0 7900 -389.38583 -389.38583 0.00025584041 0.0012636334 0.0010549889 -0.001551101 -389.38583 0 7917 -389.38583 -389.38583 0.00032673907 -0.00090399177 9.7292051e-05 0.0017869169 -389.38583 0 Loop time of 0.130938 on 1 procs for 63 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3858289 -389.385828905 -389.385828905 Force two-norm initial, final = 0.00122683 4.1398e-06 Force max component initial, final = 0.00120287 2.15438e-06 Final line search alpha, max atom move = 1 2.15438e-06 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11053 | 0.11053 | 0.11053 | 0.0 | 84.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 1.48 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.06 Other | | 0.01837 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7917 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7917 -389.38583 -389.38583 0.34723272 -0.09359705 0.13728243 0.99801279 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 7917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7917 -389.38583 -389.38583 0.34723272 -0.09359705 0.13728243 0.99801279 -389.38583 0 8000 -389.38583 -389.38583 -0.0033281953 -0.0033432071 -0.0033596239 -0.0032817548 -389.38583 0 8100 -389.38583 -389.38583 1.1768209e-05 -2.446763e-05 1.644993e-05 4.3322328e-05 -389.38583 0 8110 -389.38583 -389.38583 -1.3249131e-06 -9.1345987e-06 3.5941666e-07 4.8004428e-06 -389.38583 0 Loop time of 0.44713 on 1 procs for 193 steps with 116 atoms 48.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828816 -389.385828822 -389.385828822 Force two-norm initial, final = 0.00122746 2.55759e-08 Force max component initial, final = 0.00120325 1.10131e-08 Final line search alpha, max atom move = 1 1.10131e-08 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3825 | 0.3825 | 0.3825 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033378 | 0.033378 | 0.033378 | 0.0 | 7.46 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.05 Other | | 0.03101 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8110 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8110 -389.38583 -389.38583 0.34597928 -0.093729506 0.13703469 0.99463264 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8110 -389.38583 -389.38583 0.34597928 -0.093729506 0.13703469 0.99463264 -389.38583 0 8200 -389.38583 -389.38583 -4.2474308e-05 -4.5042825e-05 0.00053876002 -0.00062114012 -389.38583 0 8300 -389.38583 -389.38583 5.3965565e-06 -3.91627e-06 3.5913353e-06 1.6514604e-05 -389.38583 0 8378 -389.38583 -389.38583 5.6139021e-09 1.4175538e-08 5.9521764e-09 -3.2860079e-09 -389.38583 0 Loop time of 0.58522 on 1 procs for 268 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38582894 -389.385828945 -389.385828945 Force two-norm initial, final = 0.0012234 1.23526e-10 Force max component initial, final = 0.00119917 2.4287e-11 Final line search alpha, max atom move = 1 2.4287e-11 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50116 | 0.50116 | 0.50116 | 0.0 | 85.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 3.34 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.05 Other | | 0.06414 | | | 10.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8378 -389.38583 -389.38583 -0.17288454 0.046964831 -0.068515291 -0.49710315 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8378 -389.38583 -389.38583 -0.17288454 0.046964831 -0.068515291 -0.49710315 -389.38583 0 8398 -389.38583 -389.38583 -0.0078415342 -0.0083803549 -0.0094250998 -0.0057191479 -389.38583 0 Loop time of 0.041065 on 1 procs for 20 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828856 -389.385828857 -389.385828857 Force two-norm initial, final = 0.000611458 2.33876e-05 Force max component initial, final = 0.00059933 1.13633e-05 Final line search alpha, max atom move = 1 1.13633e-05 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038683 | 0.038683 | 0.038683 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1696e-05 | 2.1696e-05 | 2.1696e-05 | 0.0 | 0.05 Other | | 0.001796 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8398 -389.38583 -389.38583 -0.18094042 0.038364325 -0.077972044 -0.50321355 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8398 -389.38583 -389.38583 -0.18094042 0.038364325 -0.077972044 -0.50321355 -389.38583 0 8400 -389.38583 -389.38583 -0.0038142976 -0.010187294 -0.0063694193 0.0051138202 -389.38583 0 8500 -389.38583 -389.38583 -0.0032173257 -0.003515403 -0.0024894827 -0.0036470913 -389.38583 0 8600 -389.38583 -389.38583 -1.5029477e-06 -1.6879985e-06 -7.4200216e-07 -2.0788425e-06 -389.38583 0 8700 -389.38583 -389.38583 -1.4847793e-07 -1.6372271e-07 -3.5093234e-08 -2.4661784e-07 -389.38583 0 8778 -389.38583 -389.38583 -6.6008034e-09 8.8949869e-09 -1.082992e-08 -1.7867477e-08 -389.38583 0 Loop time of 0.442359 on 1 procs for 380 steps with 116 atoms 94.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38582882 -389.385828822 -389.385828822 Force two-norm initial, final = 0.000619729 2.79025e-11 Force max component initial, final = 0.000606696 2.15418e-11 Final line search alpha, max atom move = 1 2.15418e-11 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39279 | 0.39279 | 0.39279 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011472 | 0.011472 | 0.011472 | 0.0 | 2.59 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.10 Other | | 0.03757 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8778 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8778 -389.38583 -389.38583 -0.17334088 0.046467871 -0.068585484 -0.49790501 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 8778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8778 -389.38583 -389.38583 -0.17334088 0.046467871 -0.068585484 -0.49790501 -389.38583 0 8800 -389.38583 -389.38583 -0.047533542 -0.066598575 -0.022739385 -0.053262668 -389.38583 0 8900 -389.38583 -389.38583 -0.00012199858 -0.00014190166 -0.00011598863 -0.00010810545 -389.38583 0 9000 -389.38583 -389.38583 -2.3971579e-06 -2.7304198e-06 -2.6437035e-06 -1.8173504e-06 -389.38583 0 9085 -389.38583 -389.38583 1.0707032e-09 4.9021589e-10 -4.2084383e-09 6.9303322e-09 -389.38583 0 Loop time of 0.50009 on 1 procs for 307 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828836 -389.385828838 -389.385828838 Force two-norm initial, final = 0.000612357 1.42889e-11 Force max component initial, final = 0.000600296 8.35551e-12 Final line search alpha, max atom move = 1 8.35551e-12 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46027 | 0.46027 | 0.46027 | 0.0 | 92.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092542 | 0.0092542 | 0.0092542 | 0.0 | 1.85 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.07 Other | | 0.03016 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9085 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9085 -389.38583 -389.38583 0.086697171 -0.023205708 0.034294513 0.24900271 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9085 -389.38583 -389.38583 0.086697171 -0.023205708 0.034294513 0.24900271 -389.38583 0 9100 -389.38583 -389.38583 0.0046683048 0.0084491121 0.0030913979 0.0024644044 -389.38583 0 9200 -389.38583 -389.38583 3.9473117e-07 -1.2462485e-05 -2.5414681e-06 1.6188147e-05 -389.38583 0 9224 -389.38583 -389.38583 3.905226e-05 4.1329348e-05 3.714279e-05 3.8684642e-05 -389.38583 0 Loop time of 0.154877 on 1 procs for 139 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.385828823 -389.385828823 -389.385828823 Force two-norm initial, final = 0.000306235 8.31453e-08 Force max component initial, final = 0.000300208 4.98285e-08 Final line search alpha, max atom move = 1 4.98285e-08 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13654 | 0.13654 | 0.13654 | 0.0 | 88.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042596 | 0.0042596 | 0.0042596 | 0.0 | 2.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.09 Other | | 0.01389 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -389.38583 -389.38583 0.086681645 -0.023224548 0.034321565 0.24894792 -389.38583 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: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 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 : 9224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -389.38583 -389.38583 0.086681645 -0.023224548 0.034321565 0.24894792 -389.38583 0 9300 -389.38583 -389.38583 -0.00067850104 -0.00064698529 0.001052785 -0.0024413028 -389.38583 0 9400 -389.38583 -389.38583 3.4709151e-06 3.5958277e-06 3.8901064e-06 2.9268111e-06 -389.38583 0 9500 -389.38583 -389.38583 -3.2904974e-08 -6.0450751e-08 1.8799163e-08 -5.7063335e-08 -389.38583 0 9509 -389.38583 -389.38583 9.1599759e-08 5.7918233e-08 1.1803079e-07 9.8850252e-08 -389.38583 0 Loop time of 0.41296 on 1 procs for 285 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 = -389.385828821 -389.385828822 -389.385828822 Force two-norm initial, final = 0.000306177 1.98565e-10 Force max component initial, final = 0.000300142 1.42303e-10 Final line search alpha, max atom move = 1 1.42303e-10 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35851 | 0.35851 | 0.35851 | 0.0 | 86.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086288 | 0.0086288 | 0.0086288 | 0.0 | 2.09 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.07 Other | | 0.04546 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4271 ave 4271 max 4271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19518 ave 19518 max 19518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19518 Ave neighs/atom = 168.259 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:15 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86378 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61362 5.72756 7.0148 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 2 1 32 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) = 4.376 | 4.376 | 4.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.82662 -388.82662 1769.8061 666.85015 666.85015 3975.718 -388.82662 0 100 -389.44097 -389.44097 -126.51214 282.7921 281.47039 -943.79892 -389.44097 0 200 -389.46455 -389.46455 -82.767256 -188.19474 24.144928 -84.251955 -389.46455 0 300 -389.46824 -389.46824 -2.2578291 -10.241398 3.8149118 -0.34700114 -389.46824 0 400 -389.46889 -389.46889 8.579359 8.9587578 8.3032914 8.4760279 -389.46889 0 500 -389.4689 -389.4689 0.60725418 0.61687558 0.64199029 0.56289667 -389.4689 0 600 -389.4689 -389.4689 0.022312533 -0.049370485 0.20965878 -0.093350696 -389.4689 0 700 -389.4689 -389.4689 1.2154096e-05 3.1843992e-05 4.1851174e-05 -3.7232877e-05 -389.4689 0 800 -389.4689 -389.4689 3.9888492e-08 -1.4174238e-07 2.7191305e-07 -1.0505199e-08 -389.4689 0 892 -389.4689 -389.4689 -1.0191093e-09 -1.5879125e-09 -2.3151577e-09 8.4574232e-10 -389.4689 0 Loop time of 1.21402 on 1 procs for 892 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 = -388.826622626 -389.468901639 -389.468901639 Force two-norm initial, final = 5.31478 5.05301e-12 Force max component initial, final = 4.78044 2.79727e-12 Final line search alpha, max atom move = 1 2.79727e-12 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90363 | 0.90363 | 0.90363 | 0.0 | 74.43 Neigh | 0.17854 | 0.17854 | 0.17854 | 0.0 | 14.71 Comm | 0.055353 | 0.055353 | 0.055353 | 0.0 | 4.56 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07632 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19566 ave 19566 max 19566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19566 Ave neighs/atom = 168.672 Neighbor list builds = 265 Dangerous builds = 184 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 : 892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892 -389.20713 -389.20713 -1081.236 -902.48929 -882.71851 -1458.5003 -389.20713 0 900 -389.44327 -389.44327 -1116.8743 -2968.4265 -2347.2031 1965.0066 -389.44327 0 1000 -389.62769 -389.62769 171.62763 2.0142921 227.83065 285.03796 -389.62769 0 1100 -389.64313 -389.64313 -140.38592 -78.707098 -49.424375 -293.02628 -389.64313 0 1200 -389.64915 -389.64915 -28.49145 -30.023667 -31.122501 -24.328182 -389.64915 0 1300 -389.64978 -389.64978 -1.616283 -0.6776283 -2.6184812 -1.5527395 -389.64978 0 1400 -389.64985 -389.64985 2.102509 -1.0983052 2.1828252 5.2230071 -389.64985 0 1500 -389.64985 -389.64985 1.3704172 2.4929821 1.7621724 -0.14390302 -389.64985 0 1600 -389.64985 -389.64985 1.8797745 3.3260591 0.66008009 1.6531842 -389.64985 0 1700 -389.64985 -389.64985 1.3681029 2.8015924 0.069697428 1.233019 -389.64985 0 1800 -389.64985 -389.64985 0.56240287 0.54660992 1.2424157 -0.101817 -389.64985 0 1900 -389.64985 -389.64985 0.38380132 0.21782182 0.39186604 0.54171611 -389.64985 0 2000 -389.64986 -389.64986 0.25853578 0.78921247 -1.0323994 1.0187942 -389.64986 0 2100 -389.64986 -389.64986 1.9156984 1.5175593 1.6930747 2.5364612 -389.64986 0 2200 -389.64986 -389.64986 0.069070596 0.083928608 -0.20264184 0.32592502 -389.64986 0 2300 -389.64986 -389.64986 -0.014862276 0.033500713 -0.04158287 -0.036504672 -389.64986 0 2400 -389.64986 -389.64986 -0.1218401 -0.14014302 -0.11483974 -0.11053754 -389.64986 0 2500 -389.64986 -389.64986 -0.0021896182 -0.0023071848 -0.0019107169 -0.0023509528 -389.64986 0 2600 -389.64986 -389.64986 -4.3937807e-05 2.4554245e-05 -0.0002994481 0.00014308044 -389.64986 0 2700 -389.64986 -389.64986 -1.8581239e-06 -3.2745028e-06 -2.640909e-06 3.4104007e-07 -389.64986 0 2800 -389.64986 -389.64986 1.5668042e-06 1.3873784e-06 1.3967085e-06 1.9163257e-06 -389.64986 0 2900 -389.64986 -389.64986 2.0937878e-08 -5.2303547e-08 -3.1553434e-07 4.3065152e-07 -389.64986 0 2959 -389.64986 -389.64986 -6.5766917e-10 9.3666074e-10 9.2629678e-09 -1.2172636e-08 -389.64986 0 Loop time of 2.6227 on 1 procs for 2067 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 = -389.207125233 -389.649856397 -389.649856397 Force two-norm initial, final = 2.49453 4.70716e-11 Force max component initial, final = 1.76162 1.46995e-11 Final line search alpha, max atom move = 1 1.46995e-11 Iterations, force evaluations = 2067 4133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2024 | 2.2024 | 2.2024 | 0.0 | 83.97 Neigh | 0.13539 | 0.13539 | 0.13539 | 0.0 | 5.16 Comm | 0.077417 | 0.077417 | 0.077417 | 0.0 | 2.95 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2071 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19606 ave 19606 max 19606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19606 Ave neighs/atom = 169.017 Neighbor list builds = 267 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2959 -389.39612 -389.39612 1115.8294 203.83602 203.38523 2940.267 -389.39612 0 3000 -389.44378 -389.44378 88.699449 173.78139 75.241432 17.07552 -389.44378 0 3100 -389.45 -389.45 -1.9969887 -2.005882 5.9159564 -9.9010405 -389.45 0 3200 -389.4502 -389.4502 -0.36955341 -2.4494352 -0.26563598 1.606411 -389.4502 0 3300 -389.45021 -389.45021 0.77843639 1.1851658 0.57970972 0.57043366 -389.45021 0 3400 -389.45021 -389.45021 0.0025052733 0.042016816 0.0084976492 -0.042998645 -389.45021 0 3500 -389.45021 -389.45021 -0.0015353461 -0.0015418276 -0.0014053403 -0.0016588703 -389.45021 0 3594 -389.45021 -389.45021 -2.4561128e-05 -5.7748849e-05 -0.00013808426 0.00012214973 -389.45021 0 Loop time of 0.738221 on 1 procs for 635 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39611692 -389.450205749 -389.450205749 Force two-norm initial, final = 3.57566 2.42539e-07 Force max component initial, final = 3.53851 1.66625e-07 Final line search alpha, max atom move = 1 1.66625e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60438 | 0.60438 | 0.60438 | 0.0 | 81.87 Neigh | 0.055967 | 0.055967 | 0.055967 | 0.0 | 7.58 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 2.93 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.08 Other | | 0.0555 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4282 ave 4282 max 4282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19454 ave 19454 max 19454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19454 Ave neighs/atom = 167.707 Neighbor list builds = 129 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3594 -389.28873 -389.28873 383.84884 351.20736 168.54699 631.79216 -389.28873 0 3600 -389.29774 -389.29774 12.293371 83.580071 -57.45575 10.755791 -389.29774 0 3700 -389.30127 -389.30127 -0.99418463 -2.3071146 0.13421678 -0.80965611 -389.30127 0 3800 -389.30132 -389.30132 -0.51842524 0.033408114 0.087938634 -1.6766225 -389.30132 0 3900 -389.30133 -389.30133 0.080092444 -0.016829879 0.18166689 0.075440316 -389.30133 0 4000 -389.30133 -389.30133 0.0014572133 0.15823618 -0.12732457 -0.026539969 -389.30133 0 4100 -389.30133 -389.30133 0.0067740714 0.006632607 0.0057315211 0.0079580861 -389.30133 0 4200 -389.30133 -389.30133 -5.4185027e-05 -0.00029621039 -3.5699307e-05 0.00016935462 -389.30133 0 4300 -389.30133 -389.30133 0.00019074102 0.00019290364 0.00019414751 0.00018517192 -389.30133 0 4400 -389.30133 -389.30133 -3.2078933e-08 -1.2342284e-07 -6.9186933e-08 9.6372972e-08 -389.30133 0 4472 -389.30133 -389.30133 -1.6744725e-09 -1.0173888e-08 8.8778987e-09 -3.7274285e-09 -389.30133 0 Loop time of 1.08057 on 1 procs for 878 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288731357 -389.301325819 -389.301325819 Force two-norm initial, final = 0.952231 2.7243e-11 Force max component initial, final = 0.761761 1.22691e-11 Final line search alpha, max atom move = 1 1.22691e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94547 | 0.94547 | 0.94547 | 0.0 | 87.50 Neigh | 0.015929 | 0.015929 | 0.015929 | 0.0 | 1.47 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 2.34 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.08 Other | | 0.09285 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19398 ave 19398 max 19398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19398 Ave neighs/atom = 167.224 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4472 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4472 -389.30122 -389.30122 -0.21529271 -0.53202879 -0.14483114 0.030981815 -389.30122 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 4472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4472 -389.30122 -389.30122 -0.21529271 -0.53202879 -0.14483114 0.030981815 -389.30122 0 4500 -389.30122 -389.30122 0.56603938 0.94416892 0.54419257 0.20975666 -389.30122 0 4600 -389.30122 -389.30122 0.00062454298 -0.0022721816 0.006611209 -0.0024653984 -389.30122 0 4627 -389.30122 -389.30122 -0.0092900332 -0.009018323 -0.010102654 -0.0087491226 -389.30122 0 Loop time of 0.180588 on 1 procs for 155 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301217986 -389.301219004 -389.301219004 Force two-norm initial, final = 0.00302222 1.95794e-05 Force max component initial, final = 0.000751921 1.21879e-05 Final line search alpha, max atom move = 1 1.21879e-05 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16373 | 0.16373 | 0.16373 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039577 | 0.0039577 | 0.0039577 | 0.0 | 2.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.07 Other | | 0.01274 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4627 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4627 -389.30117 -389.30117 -0.39499434 -0.73890712 -0.18919683 -0.25687908 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 4627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4627 -389.30117 -389.30117 -0.39499434 -0.73890712 -0.18919683 -0.25687908 -389.30117 0 4700 -389.30117 -389.30117 0.01493008 -0.0032398685 0.026677465 0.021352644 -389.30117 0 4800 -389.30117 -389.30117 0.012015196 0.015042632 -0.00096906884 0.021972025 -389.30117 0 4900 -389.30117 -389.30117 0.0003274963 -0.00085385332 0.0016332072 0.00020313504 -389.30117 0 5000 -389.30117 -389.30117 0.00061015311 0.00077371703 0.00054555241 0.0005111899 -389.30117 0 5100 -389.30117 -389.30117 2.26018e-09 -1.586563e-08 1.643927e-08 6.2068999e-09 -389.30117 0 5125 -389.30117 -389.30117 1.1672799e-08 4.1772481e-09 2.1325272e-08 9.5158752e-09 -389.30117 0 Loop time of 0.629322 on 1 procs for 498 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301167401 -389.30116842 -389.30116842 Force two-norm initial, final = 0.00310629 5.63141e-11 Force max component initial, final = 0.000891422 2.57269e-11 Final line search alpha, max atom move = 1 2.57269e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55319 | 0.55319 | 0.55319 | 0.0 | 87.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 2.13 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.08 Other | | 0.06204 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5125 -389.30117 -389.30117 -0.55545523 -0.92714517 -0.21380083 -0.52541968 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5125 -389.30117 -389.30117 -0.55545523 -0.92714517 -0.21380083 -0.52541968 -389.30117 0 5200 -389.30117 -389.30117 -0.13530638 -0.097795723 -0.12782649 -0.18029692 -389.30117 0 5300 -389.30117 -389.30117 -0.00013036374 -0.00096559096 2.1510477e-05 0.00055298928 -389.30117 0 5400 -389.30117 -389.30117 -1.6475103e-07 6.8765422e-07 1.8441648e-06 -3.0260721e-06 -389.30117 0 5500 -389.30117 -389.30117 -4.22646e-08 -1.7538654e-06 5.6082413e-07 1.0662474e-06 -389.30117 0 5587 -389.30117 -389.30117 4.2175788e-08 8.8853884e-08 6.5056189e-09 3.1167862e-08 -389.30117 0 Loop time of 0.678933 on 1 procs for 462 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301173018 -389.301174042 -389.301174042 Force two-norm initial, final = 0.00323587 1.14082e-10 Force max component initial, final = 0.00111851 1.07194e-10 Final line search alpha, max atom move = 1 1.07194e-10 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62728 | 0.62728 | 0.62728 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012202 | 0.012202 | 0.012202 | 0.0 | 1.80 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.06 Other | | 0.03896 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5587 -389.30116 -389.30116 0.29841339 0.48591209 0.11028107 0.29904701 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5587 -389.30116 -389.30116 0.29841339 0.48591209 0.11028107 0.29904701 -389.30116 0 5600 -389.30116 -389.30116 -0.0066549765 -0.17242749 -0.028615427 0.18107798 -389.30116 0 5660 -389.30116 -389.30116 0.0018368106 0.0030226078 0.011582626 -0.0090948019 -389.30116 0 Loop time of 0.151479 on 1 procs for 73 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163951 -389.301164207 -389.301164207 Force two-norm initial, final = 0.00163808 2.03898e-05 Force max component initial, final = 0.000586206 1.39733e-05 Final line search alpha, max atom move = 1 1.39733e-05 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14169 | 0.14169 | 0.14169 | 0.0 | 93.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022204 | 0.0022204 | 0.0022204 | 0.0 | 1.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.06 Other | | 0.007457 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5660 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5660 -389.30117 -389.30117 0.25788163 0.43987142 0.11391222 0.21986124 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5660 -389.30117 -389.30117 0.25788163 0.43987142 0.11391222 0.21986124 -389.30117 0 5700 -389.30117 -389.30117 -0.15748752 -0.16967799 -0.15443629 -0.14834829 -389.30117 0 5800 -389.30117 -389.30117 0.002531208 0.0027040972 0.0030105612 0.0018789654 -389.30117 0 5821 -389.30117 -389.30117 -0.0002630412 -0.00013011563 -0.0011939257 0.00053491772 -389.30117 0 Loop time of 0.353325 on 1 procs for 161 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301168164 -389.30116842 -389.30116842 Force two-norm initial, final = 0.0015974 1.59994e-06 Force max component initial, final = 0.000530663 1.44036e-06 Final line search alpha, max atom move = 1 1.44036e-06 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27944 | 0.27944 | 0.27944 | 0.0 | 79.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048287 | 0.0048287 | 0.0048287 | 0.0 | 1.37 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.05 Other | | 0.06883 | | | 19.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5821 -389.30116 -389.30116 -0.12316679 -0.21315555 -0.051333284 -0.10501154 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 5821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5821 -389.30116 -389.30116 -0.12316679 -0.21315555 -0.051333284 -0.10501154 -389.30116 0 5900 -389.30116 -389.30116 -0.00043484746 -0.017143461 0.011320472 0.004518447 -389.30116 0 6000 -389.30116 -389.30116 1.0468776e-06 -8.8203031e-07 2.2571452e-06 1.765518e-06 -389.30116 0 6100 -389.30116 -389.30116 1.9005033e-07 6.6602e-07 6.8431375e-08 -1.643004e-07 -389.30116 0 6177 -389.30116 -389.30116 -9.6060971e-08 -8.1350459e-08 -1.0087856e-07 -1.0595389e-07 -389.30116 0 Loop time of 0.388165 on 1 procs for 356 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301164493 -389.301164557 -389.301164557 Force two-norm initial, final = 0.000794939 2.02191e-10 Force max component initial, final = 0.000257152 1.27823e-10 Final line search alpha, max atom move = 1 1.27823e-10 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34314 | 0.34314 | 0.34314 | 0.0 | 88.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010303 | 0.010303 | 0.010303 | 0.0 | 2.65 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.10 Other | | 0.03429 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6177 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6177 -389.30116 -389.30116 -0.13341866 -0.22492108 -0.052501305 -0.12283361 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6177 -389.30116 -389.30116 -0.13341866 -0.22492108 -0.052501305 -0.12283361 -389.30116 0 6200 -389.30116 -389.30116 -0.00065225081 -0.0040081737 0.00064689231 0.0014045289 -389.30116 0 6300 -389.30116 -389.30116 -0.00013568929 -0.0002959082 -5.6812528e-05 -5.4347138e-05 -389.30116 0 6400 -389.30116 -389.30116 -3.5821578e-06 -5.383408e-06 -2.664863e-06 -2.6982023e-06 -389.30116 0 6500 -389.30116 -389.30116 -9.8540367e-08 -9.5175062e-08 -1.6060027e-07 -3.9845763e-08 -389.30116 0 6575 -389.30116 -389.30116 -1.4303944e-09 -1.9513043e-09 -1.4986629e-09 -8.4121585e-10 -389.30116 0 Loop time of 0.603661 on 1 procs for 398 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 = -389.301164144 -389.301164208 -389.301164208 Force two-norm initial, final = 0.00080389 6.02153e-12 Force max component initial, final = 0.000271346 2.35406e-12 Final line search alpha, max atom move = 1 2.35406e-12 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52839 | 0.52839 | 0.52839 | 0.0 | 87.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 1.84 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.07 Other | | 0.06366 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6575 -389.30117 -389.30117 -0.14414631 -0.23758974 -0.054300649 -0.14054854 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6575 -389.30117 -389.30117 -0.14414631 -0.23758974 -0.054300649 -0.14054854 -389.30117 0 6600 -389.30117 -389.30117 0.0028820799 0.016929735 0.092709708 -0.1009932 -389.30117 0 6700 -389.30117 -389.30117 -0.00088480084 -0.00077412377 -0.0010032002 -0.00087707859 -389.30117 0 6800 -389.30117 -389.30117 -8.376841e-07 -9.8762151e-06 1.5091888e-06 5.853974e-06 -389.30117 0 6869 -389.30117 -389.30117 1.3134195e-08 1.599676e-08 1.4296743e-08 9.1090828e-09 -389.30117 0 Loop time of 0.331649 on 1 procs for 294 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301167305 -389.301167369 -389.301167369 Force two-norm initial, final = 0.000814024 4.23156e-11 Force max component initial, final = 0.000286629 1.92986e-11 Final line search alpha, max atom move = 1 1.92986e-11 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29287 | 0.29287 | 0.29287 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088773 | 0.0088773 | 0.0088773 | 0.0 | 2.68 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.09 Other | | 0.02954 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6869 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6869 -389.30117 -389.30117 0.073487143 0.12031181 0.027380015 0.072769603 -389.30117 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 6869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6869 -389.30117 -389.30117 0.073487143 0.12031181 0.027380015 0.072769603 -389.30117 0 6900 -389.30117 -389.30117 0.052106405 0.040447994 0.058355901 0.057515319 -389.30117 0 7000 -389.30117 -389.30117 0.00071261401 0.0012066131 0.00037654222 0.00055468671 -389.30117 0 7100 -389.30117 -389.30117 3.8302141e-08 2.2291325e-06 -1.8173848e-06 -2.9684131e-07 -389.30117 0 7194 -389.30117 -389.30117 7.379162e-09 1.7045206e-07 -1.7010657e-08 -1.3130391e-07 -389.30117 0 Loop time of 0.372001 on 1 procs for 325 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301165333 -389.301165349 -389.301165349 Force two-norm initial, final = 0.000408395 2.63855e-10 Force max component initial, final = 0.000145145 2.05634e-10 Final line search alpha, max atom move = 1 2.05634e-10 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32835 | 0.32835 | 0.32835 | 0.0 | 88.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01008 | 0.01008 | 0.01008 | 0.0 | 2.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.09 Other | | 0.03315 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7194 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7194 -389.30116 -389.30116 0.070609744 0.11701211 0.026848639 0.067968478 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7194 -389.30116 -389.30116 0.070609744 0.11701211 0.026848639 0.067968478 -389.30116 0 7200 -389.30116 -389.30116 0.090046113 0.018694173 0.24592585 0.0055183209 -389.30116 0 7300 -389.30116 -389.30116 -0.00017209632 -0.0010822509 0.0016934913 -0.0011275293 -389.30116 0 7400 -389.30116 -389.30116 -4.3791075e-06 -4.7184855e-06 -3.9800546e-06 -4.4387824e-06 -389.30116 0 7500 -389.30116 -389.30116 -6.2516611e-10 4.0202046e-08 -3.782581e-08 -4.2517351e-09 -389.30116 0 7600 -389.30116 -389.30116 -6.6086432e-09 -7.7473867e-09 -6.4692661e-09 -5.6092768e-09 -389.30116 0 7618 -389.30116 -389.30116 -2.3670916e-08 -3.7021255e-08 -3.1865309e-08 -2.126186e-09 -389.30116 0 Loop time of 0.48683 on 1 procs for 424 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301164192 -389.301164208 -389.301164208 Force two-norm initial, final = 0.000405598 5.92477e-11 Force max component initial, final = 0.000141164 4.46626e-11 Final line search alpha, max atom move = 1 4.46626e-11 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42869 | 0.42869 | 0.42869 | 0.0 | 88.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 2.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.10 Other | | 0.0444 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7618 -389.30116 -389.30116 0.067959148 0.11383429 0.026459629 0.063583526 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7618 -389.30116 -389.30116 0.067959148 0.11383429 0.026459629 0.063583526 -389.30116 0 7700 -389.30116 -389.30116 0.00098360018 -0.00017690662 0.0020594726 0.0010682345 -389.30116 0 7800 -389.30116 -389.30116 2.2798053e-05 1.8270706e-05 3.3877936e-05 1.6245516e-05 -389.30116 0 7900 -389.30116 -389.30116 1.7989959e-07 -5.6675231e-08 1.4100077e-06 -8.1363367e-07 -389.30116 0 7951 -389.30116 -389.30116 2.0971869e-08 2.0118965e-08 2.0752031e-08 2.2044611e-08 -389.30116 0 Loop time of 0.497914 on 1 procs for 333 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163928 -389.301163944 -389.301163944 Force two-norm initial, final = 0.000403085 4.53924e-11 Force max component initial, final = 0.00013733 2.65947e-11 Final line search alpha, max atom move = 1 2.65947e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41757 | 0.41757 | 0.41757 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02325 | 0.02325 | 0.02325 | 0.0 | 4.67 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.07 Other | | 0.0567 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7951 -389.30116 -389.30116 0.065380511 0.11080611 0.025962788 0.059372638 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 7951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7951 -389.30116 -389.30116 0.065380511 0.11080611 0.025962788 0.059372638 -389.30116 0 8000 -389.30116 -389.30116 -0.013256854 -0.0062111432 -0.031304483 -0.0022549374 -389.30116 0 8100 -389.30116 -389.30116 2.0869484e-05 1.6071587e-05 6.5555232e-06 3.9981343e-05 -389.30116 0 8200 -389.30116 -389.30116 -3.9895713e-07 -2.7884202e-06 1.4314512e-05 -1.2722963e-05 -389.30116 0 8300 -389.30116 -389.30116 2.3475414e-08 5.1690845e-08 -8.8797692e-08 1.0753309e-07 -389.30116 0 8319 -389.30116 -389.30116 -1.2747378e-08 -1.2130919e-08 -1.3049934e-08 -1.306128e-08 -389.30116 0 Loop time of 0.688148 on 1 procs for 368 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301164541 -389.301164557 -389.301164557 Force two-norm initial, final = 0.000400748 3.14421e-11 Force max component initial, final = 0.000133677 1.57572e-11 Final line search alpha, max atom move = 1 1.57572e-11 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63318 | 0.63318 | 0.63318 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010135 | 0.010135 | 0.010135 | 0.0 | 1.47 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.06 Other | | 0.04435 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8319 -389.30116 -389.30116 -0.032361389 -0.055068674 -0.012889559 -0.029125933 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8319 -389.30116 -389.30116 -0.032361389 -0.055068674 -0.012889559 -0.029125933 -389.30116 0 8400 -389.30116 -389.30116 0.0001032036 0.0010399359 -0.00058136428 -0.00014896079 -389.30116 0 8500 -389.30116 -389.30116 2.884697e-07 2.7997583e-06 1.0052743e-05 -1.1987092e-05 -389.30116 0 8517 -389.30116 -389.30116 -1.3561453e-05 -1.1858506e-05 -1.6414009e-05 -1.2411844e-05 -389.30116 0 Loop time of 0.219621 on 1 procs for 198 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 = -389.301164137 -389.301164141 -389.301164141 Force two-norm initial, final = 0.000200093 2.87118e-08 Force max component initial, final = 6.64351e-05 1.98019e-08 Final line search alpha, max atom move = 1 1.98019e-08 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19353 | 0.19353 | 0.19353 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060363 | 0.0060363 | 0.0060363 | 0.0 | 2.75 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.09 Other | | 0.01981 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8517 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8517 -389.30116 -389.30116 -0.033049491 -0.055819351 -0.013110179 -0.030218942 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8517 -389.30116 -389.30116 -0.033049491 -0.055819351 -0.013110179 -0.030218942 -389.30116 0 8549 -389.30116 -389.30116 -0.0034238419 -0.005104761 -0.0027022143 -0.0024645504 -389.30116 0 Loop time of 0.040117 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 = energy tolerance Energy initial, next-to-last, final = -389.30116394 -389.301163944 -389.301163944 Force two-norm initial, final = 0.000200684 8.64647e-06 Force max component initial, final = 6.73407e-05 6.15841e-06 Final line search alpha, max atom move = 1 6.15841e-06 Iterations, force evaluations = 32 64 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035194 | 0.035194 | 0.035194 | 0.0 | 87.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 2.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.10 Other | | 0.003766 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8549 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8549 -389.30116 -389.30116 -0.03710132 -0.061675673 -0.015906643 -0.033721643 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8549 -389.30116 -389.30116 -0.03710132 -0.061675673 -0.015906643 -0.033721643 -389.30116 0 8600 -389.30116 -389.30116 0.0068440108 0.0048684846 0.013473326 0.0021902221 -389.30116 0 8700 -389.30116 -389.30116 7.7545574e-06 2.5587775e-05 3.3115176e-06 -5.6356207e-06 -389.30116 0 8800 -389.30116 -389.30116 -1.7182169e-08 -1.0573499e-07 -8.5047935e-09 6.2693277e-08 -389.30116 0 8842 -389.30116 -389.30116 -9.0747343e-09 -4.81267e-09 -1.0117852e-08 -1.2293681e-08 -389.30116 0 Loop time of 0.350834 on 1 procs for 293 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163962 -389.301163966 -389.301163966 Force two-norm initial, final = 0.000204387 2.41672e-11 Force max component initial, final = 7.44058e-05 1.48311e-11 Final line search alpha, max atom move = 1 1.48311e-11 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31335 | 0.31335 | 0.31335 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085518 | 0.0085518 | 0.0085518 | 0.0 | 2.44 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.08 Other | | 0.02858 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8842 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8842 -389.30116 -389.30116 0.01691643 0.028375279 0.0066099308 0.01576408 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8842 -389.30116 -389.30116 0.01691643 0.028375279 0.0066099308 0.01576408 -389.30116 0 8888 -389.30116 -389.30116 -0.0028180506 -0.0032719905 -0.002171112 -0.0030110492 -389.30116 0 Loop time of 0.0975349 on 1 procs for 46 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163926 -389.301163927 -389.301163927 Force two-norm initial, final = 0.000100702 5.98059e-06 Force max component initial, final = 3.42321e-05 3.94734e-06 Final line search alpha, max atom move = 1 3.94734e-06 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090618 | 0.090618 | 0.090618 | 0.0 | 92.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 1.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.05 Other | | 0.005317 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8888 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8888 -389.30116 -389.30116 0.013937918 0.024905986 0.0044186948 0.012489074 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 8888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8888 -389.30116 -389.30116 0.013937918 0.024905986 0.0044186948 0.012489074 -389.30116 0 8900 -389.30116 -389.30116 -0.015442683 -0.0052940897 -0.02909456 -0.0119394 -389.30116 0 9000 -389.30116 -389.30116 -3.3052817e-05 6.0976465e-05 -6.4307696e-05 -9.5827222e-05 -389.30116 0 9100 -389.30116 -389.30116 8.6522141e-07 1.0375549e-06 5.6676169e-07 9.9134767e-07 -389.30116 0 9198 -389.30116 -389.30116 -1.1584548e-08 -2.0123549e-08 -1.1500963e-08 -3.12913e-09 -389.30116 0 Loop time of 0.355847 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163943 -389.301163944 -389.301163944 Force two-norm initial, final = 9.84987e-05 2.85388e-11 Force max component initial, final = 3.00467e-05 2.42771e-11 Final line search alpha, max atom move = 1 2.42771e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31343 | 0.31343 | 0.31343 | 0.0 | 88.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097218 | 0.0097218 | 0.0097218 | 0.0 | 2.73 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.09 Other | | 0.03231 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9198 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9198 -389.30116 -389.30116 -0.0083590314 -0.014067081 -0.003293201 -0.0077168123 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9198 -389.30116 -389.30116 -0.0083590314 -0.014067081 -0.003293201 -0.0077168123 -389.30116 0 9200 -389.30116 -389.30116 -0.014821828 0.12458018 -0.14180897 -0.027236696 -389.30116 0 9300 -389.30116 -389.30116 -1.2028311e-05 -9.2271714e-06 1.0986282e-05 -3.7844043e-05 -389.30116 0 9322 -389.30116 -389.30116 -2.9529803e-07 -1.5125423e-06 -1.4626205e-06 2.0892687e-06 -389.30116 0 Loop time of 0.13095 on 1 procs for 124 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163928 -389.301163929 -389.301163929 Force two-norm initial, final = 5.02586e-05 4.21045e-09 Force max component initial, final = 1.69706e-05 2.5205e-09 Final line search alpha, max atom move = 1 2.5205e-09 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11571 | 0.11571 | 0.11571 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035605 | 0.0035605 | 0.0035605 | 0.0 | 2.72 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.03 Modify | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.10 Other | | 0.01151 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9322 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.376 | 3.376 | 3.376 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9322 -389.30116 -389.30116 -0.0083984855 -0.014116816 -0.0032992516 -0.0077793889 -389.30116 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: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 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 : 9322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.501 | 4.501 | 4.501 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9322 -389.30116 -389.30116 -0.0083984855 -0.014116816 -0.0032992516 -0.0077793889 -389.30116 0 9400 -389.30116 -389.30116 -4.1539887e-05 -0.0001233508 -5.1019065e-05 4.9750207e-05 -389.30116 0 9500 -389.30116 -389.30116 -5.0064972e-07 -5.4062497e-07 -4.6520716e-07 -4.9611702e-07 -389.30116 0 9547 -389.30116 -389.30116 7.8757349e-09 7.0280031e-09 1.0582001e-08 6.0172009e-09 -389.30116 0 Loop time of 0.248824 on 1 procs for 225 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301163927 -389.301163927 -389.301163927 Force two-norm initial, final = 5.02954e-05 1.8922e-11 Force max component initial, final = 1.70306e-05 1.27662e-11 Final line search alpha, max atom move = 1 1.27662e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21893 | 0.21893 | 0.21893 | 0.0 | 87.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075305 | 0.0075305 | 0.0075305 | 0.0 | 3.03 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.10 Other | | 0.02207 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4272 ave 4272 max 4272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19414 ave 19414 max 19414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19414 Ave neighs/atom = 167.362 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:12 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 ***********************************************************